From eadf5c2a743a8b7c61304bfb0995735fc6cd9cc7 Mon Sep 17 00:00:00 2001 From: Jose Jimenez-Luna Date: Fri, 19 May 2023 02:21:32 -0700 Subject: [PATCH 1/4] added fragment scores --- data/README.md | 7 + data/fragment_scores.csv | 8998 ++++++++++++++++++++++++++++++++++++++ 2 files changed, 9005 insertions(+) create mode 100644 data/README.md create mode 100644 data/fragment_scores.csv diff --git a/data/README.md b/data/README.md new file mode 100644 index 0000000..78c28e8 --- /dev/null +++ b/data/README.md @@ -0,0 +1,7 @@ +This directory contains several datasets used throughout the study. In summary: + +* `production_public.csv` contains information in regards to the molecule pairs presented to the participants of the study during the production runs (a bit over 5000 pairs). The binary label indicates whether the `smiles_j` compound was chosen (1) or not (0). +* `pre_r{1, 2}.csv` contains responses for the first and second preliminary rounds of the study. Ratings from different participants are labeled on different columns. +* `fragment_scores.csv` contains ~8000 fragments extracted using [BRICS](https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cmdc.200800178) from the training data, their associated MolSkill scores as well as their frequency. This was used as part of the analyses for Figure 6 in the main manuscript. +* `other_dbs/*.csv` contain data in regards to the analyses run for Figure 5 in the study. Specifically, NIBR-filtered compounds for ChEMBL, the FDA-approved DrugBank, and the GDB extracted sets are present here. +* `assets/chembl_population_mean_std.csv` contains population level statistics that are used during default model training/evaluation for normalization of the descriptors used. \ No newline at end of file diff --git a/data/fragment_scores.csv b/data/fragment_scores.csv new file mode 100644 index 0000000..a36c8a9 --- /dev/null +++ b/data/fragment_scores.csv @@ -0,0 +1,8998 @@ +fragment,avg_score,count +[5*]N1CCCn2nc([14*])cc21,-23.744020462036133,1 +[5*]N1CCOc2ccccc21,-23.744020462036133,1 +[16*]c1c(C)oc2ccccc12,-23.689685821533203,1 +[14*]c1ncnc2c1nnn2C,-22.883697509765625,1 +[5*]N1CCC2(CC1)COCCN2[5*],-22.17862319946289,2 +[14*]c1nn2c(=O)c(C)nnc2s1,-22.159679412841797,1 +[5*]N1CCC2(CC1)COC([13*])C2,-21.811023712158203,1 +[5*]N1CCc2ncnc(C)c2CC1,-21.72797393798828,1 +[5*]N1C[C@@H]2C[C@H]([15*])CN2C(=O)[C@@H]1C,-20.93937110900879,1 +[4*]C[C@H](C)O,-20.818126678466797,1 +[1*]C(=O)[C@]([4*])(C)CC,-20.607507705688477,1 +[9*]n1ccc2c([14*])ncnc21,-20.596628189086914,1 +[14*]c1nc2ccc(F)cc2s1,-20.59247589111328,1 +[15*]C1CC12CCC(F)(F)CC2,-20.446651458740234,1 +[13*][C@@H]1Cc2nc[nH]c2CN1,-20.4454402923584,1 +[14*]c1cc2nccnc2c([14*])n1,-20.432771682739258,1 +[15*][C@@H]1CNCCC1(F)F,-20.432771682739258,1 +[15*][C@]1(F)CCOC1,-19.94219970703125,1 +[5*]N1CCC(F)(F)C2(CCN([5*])C2)C1,-19.5440673828125,1 +[5*]N1Cc2ccnn2CC([15*])C1,-19.479206085205078,1 +[1*]C(=O)C1(N2CCC2=O)C(=O)Nc2ccccc21,-19.31220245361328,1 +[5*]N1C[C@@H]([15*])C[C@@H]1[13*],-18.90790557861328,1 +[13*][C@H]1Cc2ccc(S(C)(=O)=O)cc2CN1,-18.885452270507812,1 +[14*]c1nc2ccc(C3=NNC(=O)CC3[15*])cc2o1,-18.885223388671875,1 +[14*]c1ncnc2c1CCC2,-18.8851318359375,1 +[9*]n1c([14*])nc2c(Cl)ncnc21,-18.780420303344727,1 +CN1C(=O)CC[C@@H]2c3ccc(F)cc3CC[C@@H]21,-18.77387046813965,1 +[5*]N1CCC2(CC1)C(=O)N(C)c1c(F)cccc12,-18.568347930908203,1 +[5*]N1CC(C)(C)c2ncc([16*])cc21,-18.465538024902344,1 +[5*]N1C[C@@H](C)NC[C@@H]1[13*],-18.465538024902344,1 +[14*]c1nc(C)n2ccccc12,-18.40741729736328,1 +[1*]C(=O)[C@@H]([4*])CCCN,-18.326080322265625,1 +[4*][C@H](C)C1=NCCN1,-18.278261184692383,1 +[14*]c1sc2c(c1[16*])CC(C)(C)NC2(C)C,-18.253009796142578,1 +[5*]N1CCOCC([15*])C1,-18.238941192626953,1 +[9*]n1nc(C)nc1C,-18.128437042236328,2 +[10*]N1CC2(CCOC2)CCC1=O,-17.692882537841797,1 +[15*]C1CC([15*])C1([15*])[15*],-17.662639617919922,1 +[13*]C1CC([15*])CO1,-17.609336853027344,1 +[9*]n1cnc2cc3c(N)ncnc3cc21,-17.609336853027344,1 +[14*]c1nnc(C)c([14*])n1,-17.579669952392578,1 +[5*]N1CCOC2CCCCC21,-17.54142189025879,1 +[1*]C(=O)[C@@H](O)[C@H]([8*])O,-17.473352432250977,1 +[13*]C1Cc2cccc(O)c2C(=O)O1,-17.473352432250977,1 +[4*]C([8*])CC(C)C,-17.473352432250977,1 +[1*]C(=O)CN1C(=O)C([13*])Oc2ccc(C)cc21,-17.461563110351562,1 +[14*]c1nnc(C)n1C,-17.447261810302734,1 +[14*]c1n[nH]c(N)n1,-17.396821975708008,1 +[14*]c1nc(C)cc(O)n1,-17.30429458618164,1 +[9*]n1cnc2c(S)ncnc21,-17.214345932006836,1 +[5*]N1C[C@@H]2OCC(=O)N([10*])[C@@H]2C1,-17.11444854736328,4 +[5*]N1CC[C@]([15*])(O)[C@H](C)C1,-17.1049747467041,1 +[9*]n1cnc2ccc(Br)cc2c1=O,-17.04529571533203,1 +[5*]N1CCC2(CCCC2)CC1,-16.995010375976562,1 +[5*]N1CCCC2(CCN([10*])C2=O)C1,-16.945049285888672,1 +[14*]c1n[nH]c2c1C(O)(C(F)(F)F)CC(=O)N2,-16.8431396484375,1 +[1*]C(=O)C([8*])CCC,-16.751567840576172,1 +[14*]c1cnc(C)cn1,-16.7502498626709,2 +[15*][C@@H]1C[C@H]2CC[C@@H]1C2,-16.69540023803711,2 +[14*]c1nc2cc(F)cc(F)c2[nH]1,-16.694969177246094,1 +[9*]n1c(=O)n(C)c(=O)c2[nH]c(Cl)nc21,-16.687843322753906,1 +[16*]c1cc(F)cc2ccoc12,-16.685922622680664,1 +[4*][C@H]([8*])C(C)(C)CO,-16.685922622680664,1 +[9*]n1cnc2cc(F)ccc21,-16.639619827270508,1 +[5*]N1CCOc2c(N)cccc21,-16.632831573486328,1 +[14*]c1cc(C)nc2c([16*])c(C)nn12,-16.608919779459637,3 +[5*]N1CCC2(CC1)CN([5*])CCO2,-16.387481689453125,1 +[5*]N1CCc2c(Cl)cccc21,-16.243019104003906,1 +[5*]N1CCC2(CC1)CC([15*])CO2,-16.229921340942383,2 +[5*]N1CCN([5*])C(C)C1,-16.04450798034668,1 +[15*][C@H]1CC[C@@H](C)CC1,-15.9479398727417,1 +[5*]N1C2CCCC1CC([15*])C2,-15.9479398727417,1 +[5*]N1CC[C@@H]2CCC[C@@H]21,-15.833903312683105,1 +[5*]N1CCC2(CC1)NCCc1[nH]cnc12,-15.789876937866211,2 +[16*]c1cccc2c1CCCC21NC(=O)NC1=O,-15.7262544631958,1 +[16*]c1cnoc1C,-15.719732284545898,1 +[5*]N1C[C@H]([15*])[C@H]2COC[C@H]21,-15.719732284545898,1 +[14*]c1sc2nc(C)ccc2c1N,-15.717316627502441,1 +[5*]N1CC[N+](C)(C)CC1,-15.691790580749512,1 +[5*]N1CCC2(CC1)CC(O)(C#Cc1cccc(C)c1)CO2,-15.663947105407715,1 +[5*]N1C[C@@H]([15*])[C@H](O)C1,-15.616311073303223,1 +[4*][C@@H](C)C(N)=O,-15.6112642288208,1 +[16*]c1cnc2[nH]cc(C)c2c1,-15.610753059387207,1 +[14*]c1nc([14*])c2nc[nH]c2n1,-15.577093124389648,1 +[12*]S(=O)(=O)c1ccc([16*])c(Cl)c1,-15.549603462219238,1 +[13*]C1CC(c2ccc([16*])cc2)=NO1,-15.494447708129883,1 +[5*]N1CCCn2nnc([14*])c2C1,-15.493042945861816,2 +[1*]C(=O)[C@@H](N)[C@H]([8*])C,-15.487027168273926,1 +[5*]N1CC([C@H]2CCCN([5*])C2)C1,-15.478266716003418,1 +[9*]n1nc(C)c2ncc([14*])nc21,-15.478266716003418,1 +[5*]N1C[C@H]([15*])C2(CC2)C1,-15.413057327270508,1 +[12*]S(=O)(=O)c1ccc2cc(Cl)ccc2c1,-15.373645782470703,1 +[13*][C@H]1NCC[C@@H]1O,-15.360594749450684,1 +[14*]c1cc2c([14*])ncnc2[nH]1,-15.355500221252441,1 +[16*]c1ccc(S(F)(F)F)cc1,-15.355500221252441,1 +[10*]N1CC(=O)N(C)c2ccc(Cl)cc2C1=O,-15.342527389526367,1 +[15*][C@@H]1C[C@H]2O[C@@H]3C=C(C)CC[C@]3(C)[C@]1(C)C2=C,-15.329651832580566,1 +[13*]C1CC(c2cccc([16*])c2)=NO1,-15.26955795288086,1 +[4*]C([4*])[8*],-15.21977710723877,1 +[10*]N1C(=O)N(C)C(=O)C([15*])C1N,-15.203011512756348,1 +[15*][C@@H]1CC[C@@H]([15*])C1,-15.158958435058594,1 +[13*][C@@]1(C)N=C(N)OC[C@@H]1F,-15.074560165405273,1 +[14*]c1ncc(C#N)cc1Cl,-15.074560165405273,1 +[14*]c1cnc(N)c(C)n1,-15.054814338684082,1 +[16*]c1cc2c(cc1[16*])N1C(=NNC(=O)[C@@H]1C)CO2,-15.035611152648926,1 +O=c1[nH]cnc2c1C(c1ccccc1)c1ccc(O)cc1O2,-15.02049446105957,1 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+[5*]N1CCC2(CC1)Nc1cc(Cl)ccc1-n1cccc12,-13.642813682556152,1 +[5*]N1Cc2cc([16*])ccc2-n2nncc2C1,-13.64189624786377,1 +[14*]c1nc2ccc(F)nc2o1,-13.599532127380371,1 +[16*]c1cnc2c(ccn2C)c1,-13.599532127380371,1 +[5*]N1CCOC2(CCC2)C1,-13.499107360839844,1 +[5*]N1C([13*])C(=O)c2[nH]ncc2C1C1CC1,-13.470820426940918,1 +[14*]c1cnns1,-13.456808090209961,2 +[9*]n1ccc2c(C)nn(C)c2c1=O,-13.456806182861328,1 +[9*]n1nc(C)c2ccccc2c1=O,-13.435331344604492,1 +[16*]c1c(C)[nH]c2c([16*])ccc([16*])c2c1=O,-13.423815727233887,1 +[10*]N1C(=O)C2CCCN2C1=O,-13.39133071899414,2 +CC1(F)OC(=O)C(c2ccc(F)cc2)=C1c1ccc2c(c1)NC(=O)CO2,-13.3743896484375,1 +[12*]S(=O)(=O)c1cc([16*])c([16*])cc1F,-13.361547470092773,1 +[5*]NC1=NN(C(C)=O)C([13*])S1,-13.357855796813965,1 +[5*]N1Cc2nc([14*])oc2C1,-13.335661888122559,1 +[5*]N1CCN[C@H](C)C1,-13.25970204671224,3 +[5*]N1c2cc([16*])ccc2N(C)C(=O)[C@H]1C,-13.24549388885498,1 +[13*]C1Nc2cc(Cl)ccc2C2=NCCN21,-13.208819389343262,1 +[10*]N1C(=O)NC([13*])C1=O,-13.202892303466797,2 +[4*]CCC([8*])O,-13.201160430908203,1 +[1*]C(=O)C1=COCCO1,-13.191441535949707,1 +[16*]c1cc(Cl)ccc1N,-13.189915657043457,2 +[9*]n1cnc2ccc(S([12*])(=O)=O)cc2c1=O,-13.165047645568848,1 +[13*][C@@H]1Cn2c(cc3ccccc32)C(=O)N1,-13.154178619384766,1 +[15*][C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,-13.120514869689941,1 +[9*]n1ccc2c(C)nn([9*])c2c1=O,-13.088940620422363,1 +[1*]C(=O)CN1C(=O)C(C)(C)Oc2ccc([16*])cc21,-13.070143699645996,1 +[14*]c1sc2nc(C)cc(C)c2c1[16*],-13.019585609436035,1 +[15*]C1C[C@H]([15*])[C@@H](O)[C@H]1O,-13.001230239868164,1 +[5*]N1CCn2c([14*])cnc2C1C,-12.991415023803711,1 +[14*]c1cc2[nH]c([14*])nc2cn1,-12.987508773803711,2 +[5*]N1CC2(CCCC2)c2ccc(Cl)cc21,-12.950892448425293,1 +[8*]CC1=CCC(=O)N([10*])C1,-12.933735847473145,1 +[14*]c1nc(Cl)nc2cc([16*])ccc12,-12.920108795166016,1 +[13*][C@H]1CCCCN1,-12.90904426574707,1 +[5*]N1[C@H]([13*])CCC[C@@H]1[13*],-12.898164749145508,1 +[5*]N1CCc2ccc([16*])cc21,-12.879742622375488,1 +[9*]n1c(=O)oc2ccc(Cl)cc21,-12.869399070739746,1 +[14*]c1cncc(Cl)n1,-12.861947059631348,1 +[4*]C(C)(C)C(C)=O,-12.830733299255371,1 +[5*]N1CCC(F)(F)C1,-12.807122230529785,1 +[15*]C1CCNC1=O,-12.803925514221191,1 +[9*]n1nnc2cc(F)ccc21,-12.708585739135742,1 +[9*]n1nnc([14*])c1C,-12.668734550476074,1 +[14*]c1nc2sccc2n2cccc12,-12.660123825073242,1 +[15*]C1CC(O)C1,-12.646217346191406,1 +[5*]N[C@@H]1c2ccccc2C[C@@H]1O,-12.646217346191406,1 +[15*]C1CC2COCC(C1)N2,-12.636296272277832,1 +[16*]c1cn(S(=O)(=O)CC(C)C)c2ccccc12,-12.636296272277832,1 +[14*]c1ncc(C)s1,-12.634119033813477,2 +[14*]c1nc(C#N)c(N)o1,-12.63398551940918,1 +[3*]OP(=O)(C[8*])O[3*],-12.63398551940918,1 +[15*][C@H]1C[C@]2(COC(=O)N2)C1,-12.617571830749512,1 +[14*]c1nc(N)nc(O)c1Br,-12.591073036193848,1 +[16*]c1ccc2[nH]c(=O)[nH]c2c1,-12.56737232208252,1 +[14*]c1cc(=O)n(C)c([14*])n1,-12.561016082763672,2 +[10*]N1CCC1=O,-12.545212745666504,1 +[15*][C@@H]1CC[C@](C)(N)C1(C)C,-12.545212745666504,1 +[16*]c1cc2c([16*])c([16*])cnn2c1,-12.545212745666504,1 +[12*]S(=O)(=O)c1c(Cl)cccc1Cl,-12.527329444885254,1 +[9*]n1nnc2c(Br)cccc21,-12.513152122497559,1 +[15*][C@@H]1CC=CCC1,-12.497782707214355,1 +[1*]C(=O)CCC(F)(F)F,-12.44638729095459,1 +[15*][C@@H]1CCc2c(C)cc([16*])c(C)c2C1,-12.406291007995605,1 +[10*]N1CCOc2cc([16*])ccc2C1=O,-12.404498100280762,1 +[16*]c1cc(Cl)c(F)cc1C,-12.394735336303711,1 +[5*]N1CCOc2c(Cl)cccc21,-12.369193077087402,1 +[14*]c1ncnc2c(C)cccc12,-12.356620788574219,1 +[12*]S(=O)(=O)c1c(C)cc([16*])cc1C,-12.325573921203613,1 +[5*]N1CCC[C@@]2(C)[C@]3(C)CCC[C@]12OC(=O)C3,-12.315496444702148,1 +[10*]N1C[C@@H]([13*])N(C)C1=O,-12.314457893371582,1 +[9*]n1c([14*])c([16*])c2cc(Br)cnc2c1=O,-12.308202743530273,1 +[14*]c1oc2c([16*])cc(Cl)cc2c1C,-12.295964241027832,1 +[5*]N1CCOC[C@@H]([15*])C1,-12.295964241027832,1 +[5*]N1CC(=O)N([10*])CC(O)C1,-12.284451802571615,3 +[16*]c1c(C)n(C)c2ccc(O)cc12,-12.284099578857422,1 +[5*]N1CC([15*])(C2CCC2)C1,-12.28210735321045,1 +[1*]C(=O)[C@H]([8*])C,-12.280009269714355,1 +[14*]c1ncnc2onc(C)c12,-12.214339256286621,2 +[5*]N1C2=NCCCN2c2ccccc21,-12.208752632141113,1 +[14*]c1cc(C)cc(C)n1,-12.193345069885254,1 +[16*]c1cccc(S(F)(F)(F)(F)F)c1,-12.176722526550293,2 +[14*]c1cc(=O)n2nc(C)c([16*])c2[nH]1,-12.156293869018555,1 +[16*]c1cn[nH]c1N,-12.146486282348633,1 +[9*]n1cc(C)cc1[14*],-12.131806373596191,1 +[16*]c1cccc2c1NC(=O)C2,-12.10205078125,1 +[5*]N[C@H]1CC2(CCN([5*])CC2)Oc2ccc(Br)cc21,-12.10205078125,1 +[11*]SC(=O)C(C)C,-12.094586372375488,1 +[8*]C(C)C(CC)CC,-12.094586372375488,1 +[13*][C@H]1CCC(=O)N1C,-12.05910873413086,1 +[5*]N1CCc2nc(C)nc(C)c2C1,-12.047346115112305,1 +[5*]NC1=NCCCCC1,-12.023159980773926,1 +[8*][C@@H](C)CCC,-12.01846694946289,1 +[15*][C@H]1C[C@H]([15*])C1,-11.996216773986816,1 +[10*]N1C(=O)NC(=O)/C(=C/N2CCC([15*])CC2)C1=O,-11.963911056518555,1 +[13*]C1N=NN(C2NON=C2N)C1[13*],-11.944649696350098,1 +[9*]n1c(C)c([16*])c2cc([16*])ccc21,-11.908036231994629,2 +[14*]c1nc2c(N)nc(C#CC3CCCC3)nc2n1C,-11.881794929504395,1 +[4*]CC1CN([5*])Cc2nn([9*])cc21,-11.878658294677734,1 +[16*]c1cc(Cl)c(N)c(Cl)c1,-11.878375053405762,1 +[5*]N1C[C@@H](C)N([5*])[C@@H](C)C1,-11.878375053405762,1 +Cc1sc2c(c1C)COCc1nnc(C)n1-2,-11.863293647766113,1 +[5*]N1CCc2nc([14*])n(N(C)C)c(=O)c2C1,-11.851059913635254,1 +[9*]n1nc2ccccc2c1[14*],-11.80891227722168,1 +[14*]c1ccc2nc(O)c3cnc(C)n3c2n1,-11.807047843933105,1 +[14*]c1n/c(=N\C2CCCCC2)sn1C,-11.784918785095215,1 +[16*]c1cn(C)c2ccc(O)cc12,-11.782735824584961,1 +[5*]N1CCC(F)CC1,-11.70363712310791,1 +[9*]n1cc([16*])c(=O)c2ccc(C)cc21,-11.702814102172852,1 +[14*]c1nc([14*])c2c(n1)C(F)(F)CC2,-11.68207836151123,1 +[10*]N1CCCNC1=O,-11.66954517364502,1 +[13*][C@@H]1OCCNC[C@H]1[15*],-11.66954517364502,1 +[5*]N1CC(F)(F)C1,-11.650359153747559,1 +[10*]N1C(=O)[C@H]([13*])N2CCC[C@H]2C1=O,-11.597283363342285,1 +[9*]n1nnc([14*])c1N,-11.595705032348633,2 +[5*]N1C[C@@H]2[C@@H]([15*])[C@@H]2C1,-11.582535743713379,2 +[15*][C@H]1C[C@H]2CC[C@@H](C1)S2(=O)=O,-11.541508674621582,1 +[16*]c1cc([16*])c2[nH]cc([16*])c2c1,-11.541508674621582,1 +[14*]c1nnc2n1C(C)(C)Cc1ccccc1-2,-11.529964447021484,1 +[15*][C@H]1CCN(S(=O)(=O)N2CCOCC2)C1,-11.49429988861084,1 +[14*]c1onc(C)c1[16*],-11.465367317199707,1 +[5*]N1CCC2(CC1)NC(=O)[C@H](C)O2,-11.465367317199707,1 +[4*]CCCS(=O)(=O)C(C)C,-11.455850601196289,1 +[4*]C[C@H]([4*])C(CC)CC,-11.418944358825684,1 +[10*]N1C(=O)C2(N=C1N)c1cc(Br)ccc1OC21CCc2ccccc2CC1,-11.397119522094727,1 +[15*][C@@H]1CNC[C@@H]1[15*],-11.369664192199707,1 +[9*]n1cc([16*])c(=O)c2[nH]c(=O)ccc21,-11.35702896118164,1 +[16*]c1c[nH]c2cc(C)ccc12,-11.34017276763916,1 +[8*]CC[C@H]1c2cc([16*])c([16*])cc2CCN1C=O,-11.34017276763916,1 +[9*]n1nc(C)c2c1NC(=O)C[C@H]2C(C)(C)C,-11.317072868347168,1 +[14*]c1cc2cc(Cl)cc(Cl)c2[nH]1,-11.30736255645752,1 +[13*][C@H]1NCCC[C@@H]1O,-11.300227165222168,1 +[9*]n1cnc2cccc(F)c2c1=O,-11.300227165222168,1 +[5*]N1CC[C@@](C)(O)C1,-11.296528816223145,1 +[3*]OC1=NCCN1,-11.29297161102295,1 +[5*]NC1=NC([13*])CN1C,-11.290217399597168,1 +[5*]NC1=NC[C@@]2(CN3CCC2CC3)O1,-11.27747917175293,1 +[9*]n1cccc(C)c1=O,-11.2703218460083,1 +[5*]N1CCOCC([15*])(O)C1,-11.25232982635498,1 +[1*]C(=O)C(C)(O)C[4*],-11.25195566813151,3 +[16*]c1cc(O)cc2c1OCC(=O)N2,-11.251942952473959,3 +[5*]N1CCCC([15*])(C)C1,-11.24951457977295,2 +[5*]N1CC([13*])Oc2ccccc21,-11.235921859741211,1 +[16*]c1cc(C2CC(=O)Nc3c2c(=O)[nH]c2nc4ccccc4n32)ccc1O,-11.227108001708984,1 +[5*]N1CCCOCC1,-11.129284858703613,2 +[14*]c1nc2sc3c(c2c2ncnn12)C(C)CCC3,-11.12621021270752,1 +[16*]c1c(N)nn2cc(F)cnc12,-11.123235702514648,1 +[9*]n1c(C)cc2cc([16*])ccc21,-11.112833976745605,1 +[5*]NC1=NC(=O)[C@H]([13*])S1,-11.094813346862793,1 +[13*]C1CC(c2ccc(Cl)cc2)=NO1,-11.094199180603027,1 +[14*]c1nc(N)nc(C)c1Cl,-11.086695671081543,1 +[5*]N1CCC2(CC1)CCN(C)C2,-11.086695671081543,1 +[5*]N1CC[C@@H]([15*])[C@@H]1[13*],-11.0783052444458,1 +[4*]C(C)(C)CC[8*],-11.077816009521484,1 +[5*]N1C[C@@H]2COC[C@]2([15*])C1,-11.068408012390137,2 +[8*]CN1C(=O)CCn2nccc21,-11.048821449279785,1 +[5*]N1CC([15*])(F)C1,-11.03654956817627,1 +[9*]n1nc(N)c(Cl)c1C,-11.034222602844238,1 +[14*]c1cc([16*])cc(C)n1,-11.012590408325195,1 +[14*]c1sccc1Cl,-10.980398178100586,1 +[14*]c1ncc[nH]1,-10.949324289957682,3 +[9*]n1c2ccoc2c2c([14*])ncnc21,-10.94591999053955,1 +[9*]n1nc2ccc([16*])cc2n1,-10.945771217346191,1 +[14*]c1ncc(Cl)cc1C,-10.923140525817871,1 +[14*]c1nc2ccc(S(C)(=O)=O)cc2s1,-10.910545349121094,1 +[5*]N1CCC2(CCCN([5*])C2)CC1,-10.906516075134277,2 +[1*]C(=O)C(C)CCC,-10.903124809265137,1 +[14*]c1ccc([16*])c2ncnn12,-10.90152359008789,1 +[16*]c1ccc(C(=N)NOC)cc1,-10.90152359008789,1 +[10*]N1C[C@@H](C)n2nc([14*])cc2C1=O,-10.898332595825195,2 +[4*]CC1CN([5*])Cc2c1cnn2C,-10.888747215270996,1 +[9*]n1c(C)c([16*])c2c([16*])cccc21,-10.846268653869629,1 +[16*]c1ccc2c(c1)C(O)(C(F)(F)F)c1ccccc1-2,-10.837817192077637,1 +[12*]S(=O)(=O)c1cccc(F)c1,-10.823969841003418,2 +[9*]n1nc(C)c2c1nc(C)n1nc([14*])nc21,-10.82180118560791,1 +[14*]c1ncc2cc([16*])c(=O)[nH]c2n1,-10.80991268157959,1 +[14*]c1cc2nc([14*])nn2c(N)n1,-10.782546043395996,2 +[16*]c1ccc2c(c1)C(=O)NC(=O)C2,-10.764567375183105,1 +[14*]c1ccc2nnc(C)n2n1,-10.764555931091309,1 +[9*]n1c([14*])nc2c(N)ccnc21,-10.75654125213623,1 +Cc1ccc(S(=O)(=O)/N=C(\CCl)N2CCOCC2)cc1,-10.739706039428711,1 +[16*]c1cscc1[16*],-10.736815452575684,1 +[9*]n1nc2c(c1[14*])C(=O)CC(C)(C)C2,-10.722047805786133,1 +[5*]N1CCC2(CC1)CN([5*])c1ccccc12,-10.696110725402832,1 +[10*]N1CCc2c(Cl)cc([16*])c(Cl)c2C1=O,-10.683369954427084,3 +[9*]n1nc(C)cc1N,-10.674118995666504,1 +[9*]n1ncc2c([16*])ccnc21,-10.667155265808105,1 +[14*]c1ccnc(C)n1,-10.665186882019043,4 +Cc1sc(C)c2c1CCCc1cnn(C)c1-2,-10.66467571258545,1 +[16*]c1cc(C)c(=O)n(C)c1,-10.639800071716309,1 +[9*]n1c([14*])nc2cc([16*])cnc21,-10.639800071716309,1 +[5*]N1CCc2c(ccc([16*])c2[16*])C1,-10.632349967956543,1 +[15*]C1CCC(C)(C)CC1,-10.60208511352539,1 +[14*]c1ccnc(C#N)n1,-10.596783638000488,1 +[5*]N1CC[C@@H](S(=O)(=O)c2ccccc2Br)C1,-10.596783638000488,1 +[15*]C1CNc2ccnn2C1,-10.58642864227295,1 +[16*]c1cc(C)nc2cc(F)ccc12,-10.580811500549316,1 +[15*][C@H]1CCCCNC1=O,-10.578018188476562,2 +[6*]C(=O)n1cc(Cl)cn1,-10.569586753845215,1 +[14*]c1ncnc2oc(C)nc12,-10.559995651245117,1 +[14*]c1nccc2[nH]nc([14*])c12,-10.551138877868652,2 +[14*]c1cc2cc([16*])c([16*])cc2c(C)n1,-10.54532241821289,1 +[16*]c1cccc2c1C(=O)CC2,-10.5429048538208,1 +[1*]C(=O)CN1C(=O)CCOc2ccccc21,-10.534367561340332,1 +[14*]c1c(C)c(=O)[nH]c(=O)n1C,-10.524166107177734,1 +[14*]c1ncc(Cl)c(C)c1Cl,-10.524166107177734,1 +[8*]C([8*])([8*])C,-10.523348808288574,1 +[5*]N1CC[C@@]2(O)CCNC[C@H]2C1,-10.50771427154541,1 +[13*]C1CC(c2ccc3c(c2)OCCO3)=NN1c1ccccc1,-10.485879898071289,1 +[5*]N1CCCC([15*])(O)CC1,-10.459330558776855,1 +[12*]S(=O)(=O)c1ccc(Cl)cc1[16*],-10.456089973449707,1 +[13*]C1NC(=O)NC1=O,-10.456089973449707,1 +[15*][C@@H]1C=C(CO)[C@@H](O)[C@H]1O,-10.452664375305176,1 +[1*]C(=O)C1=C2Nc3ccccc3[C@@]23CCN2C(=O)C=C[C@@]([15*])(C1)[C@H]23,-10.42833423614502,1 +[14*]c1ncoc1C,-10.419584274291992,1 +[5*]N1CCc2nc(N)nc([14*])c2CC1,-10.419584274291992,1 +[14*]c1nc(C)c([16*])c([16*])c1[16*],-10.411600112915039,2 +[1*]C(=O)C([8*])C[8*],-10.410888671875,1 +[14*]c1[nH]c2cccnc2c1C#N,-10.409122467041016,1 +[16*]c1cc(F)c2nccc([16*])c2c1,-10.390616416931152,1 +[5*]N1CCC([15*])C(F)C1,-10.390616416931152,1 +[14*]c1nc([14*])c2c(n1)CCC2,-10.388689041137695,2 +[12*]S(=O)(=O)c1ccc2oc(=O)n(C)c2c1,-10.3710298538208,1 +[5*]N1CCN(C2CCc3cc([16*])ccc32)[C@@H](C)C1,-10.370125770568848,1 +[9*]n1ccc(=O)c([14*])n1,-10.353787740071615,3 +[8*]C(N)C(C)C,-10.327326774597168,1 +[14*]c1[nH]c2c(c1C)C(=O)CC(C)(C)C2,-10.318866729736328,1 +[12*]S(=O)(=O)c1ccc2[nH]cc([16*])c(=O)c2c1,-10.288272857666016,1 +[9*]n1nc([14*])c([14*])n1,-10.286330223083496,1 +[4*][C@H]([8*])C[8*],-10.275513966878256,3 +[5*]N1c2ccccc2CC1C,-10.252618789672852,2 +[14*]c1nc2ccc(C#N)cc2[nH]1,-10.238997459411621,1 +[9*]n1cnc2c([16*])cc([16*])cc21,-10.233810424804688,3 +[16*]c1ccc(O)c(F)c1,-10.228947639465332,1 +[15*]C1CC([15*])C1,-10.218759536743164,2 +[8*]CC[C@@H]([8*])O,-10.218759536743164,2 +[16*]c1cnc(N)c(Cl)c1[16*],-10.218262672424316,1 +[5*]N1CCC2(CC1)NC(=O)NC2=O,-10.218262672424316,1 +[14*]c1ncc([N+](=O)[O-])n1C,-10.216572761535645,1 +[5*]N1c2ccccc2CCc2ccc([16*])cc21,-10.181902885437012,1 +[12*]S(=O)(=O)c1c(C)noc1[14*],-10.171316146850586,1 +[14*]c1ncc(F)cc1[16*],-10.155644416809082,1 +[9*]n1c([14*])nc2cc(S(=O)(=O)CC)ccc21,-10.13697338104248,1 +[12*]S(=O)(=O)c1ccc2c(c1)OCCN2C,-10.123982429504395,1 +[13*]C1(C)OC(c2ccc(C)cc2)=NN1C(C)=O,-10.12248706817627,1 +[9*]n1c(N)nc2cc(Cl)c(Cl)cc21,-10.120953559875488,1 +[3*]O/N=C\c1cccc([16*])c1,-10.116267204284668,1 +[14*]c1nc2c(=O)[nH]c(N)nc2[nH]1,-10.115778923034668,1 +[12*]S(=O)(=O)c1ccc2nc(C)sc2c1,-10.11204719543457,1 +[14*]c1cnc2ccc([16*])cc2n1,-10.089021682739258,3 +[14*]c1nnc(S)o1,-10.08187198638916,1 +[4*]CC(O)CCC,-10.069479942321777,1 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+[8*][C@H](O)[C@H](O)CO,-9.867218017578125,1 +[5*]N1CCn2c(nc3c2c(=O)n(C)c(=O)n3C)C1,-9.866238594055176,1 +[5*]N1CC[C@H]([15*])[C@H]([15*])C1,-9.86144733428955,2 +[5*]N1C[C@H]2CCC[C@@]2([15*])C1,-9.85546588897705,1 +[13*][C@H]1CCO[C@@]([13*])(C)O1,-9.838383674621582,1 +[14*]c1snc2cc([16*])cnc12,-9.837154388427734,1 +[13*]C1CCCN1S(=O)(=O)N(C)C,-9.808707237243652,1 +[5*]N1C[C@@H]2CN(C)CCO[C@@H]2C1,-9.803555488586426,1 +[1*]C(=O)CC(F)(F)F,-9.79443073272705,1 +[15*][C@@H]1COC[C@H]1O,-9.79443073272705,1 +[15*]C1COc2ccc([16*])c([16*])c2C1,-9.786404609680176,1 +[9*]n1ncc2c([14*])ncnc21,-9.773041407267252,6 +[16*]c1ccc2cc(N)ncc2c1,-9.765810012817383,1 +[4*]C1(C)COC1,-9.765810012817383,1 +[4*]C[C@H](O)CO,-9.753811836242676,1 +[6*]C(=O)CCC,-9.751437187194824,1 +[16*]c1ccc2[nH]c(=O)c([16*])cc2c1,-9.751276969909668,1 +[9*]n1c([14*])nc(C)c([16*])c1=O,-9.727595329284668,1 +[5*]N1CCCc2cc(S([12*])(=O)=O)ccc21,-9.710821151733398,2 +[13*][C@@H]1C[C@@H](O)[C@H]([13*])O1,-9.687666893005371,1 +[14*]c1cnc2c(N)nccn12,-9.687666893005371,1 +[9*]n1c([14*])nc2c1C(c1ccc(Cl)cc1C)N([10*])C2=O,-9.681166648864746,1 +O=C1Nc2ccccc2C(=O)N2CCCCC12,-9.680327415466309,1 +[16*]c1c(F)cn2c(=O)c([16*])cc([16*])c2c1C,-9.676416397094727,1 +[5*]N/C=N/OC,-9.671189308166504,1 +[15*][C@H]1CCOC[C@@H]1C,-9.659146308898926,1 +[10*]N1C(=O)COC1=O,-9.651104927062988,1 +[5*]N1CCO[C@@H](C)C1,-9.64465045928955,1 +[15*][C@@H]1CCOC[C@H]1[15*],-9.644153594970703,1 +[14*]c1c([16*])cnc2c(Br)cnn12,-9.638531684875488,1 +[14*]c1nc2cc(Br)ccc2o1,-9.628731727600098,1 +[5*]N1CCNC[C@H]1[13*],-9.628731727600098,1 +[16*]c1ccc(C)cc1O,-9.611188888549805,2 +[5*]N1CCC(N=c2c(O)c(O)c2=Nc2ccc(F)cc2)CC1,-9.61037540435791,1 +[5*]N1CCc2n[nH]c([14*])c2C1,-9.609217643737793,1 +[16*]c1ccc2c(c1)NC(=O)N(C)C2,-9.606220245361328,1 +[5*]N[C@@H]1CC([13*])([13*])Oc2cc(Cl)ccc21,-9.606220245361328,1 +[15*]C1CNCCOC1,-9.58647632598877,1 +[16*]c1cc(C)c(O)cc1[16*],-9.582498550415039,1 +[5*]N1CC(F)C1,-9.581794738769531,2 +[1*]C(=O)C(C)(C)N,-9.581199010213217,3 +[14*]c1ccn2nc([14*])cc2n1,-9.573529243469238,2 +[10*]N1CC(=O)N(S(=O)(=O)c2ccc(C)c(C)c2)C1=O,-9.558753967285156,1 +[14*]c1nc2ccc(C)cn2c1[14*],-9.542247772216797,3 +[16*]c1cc(C)c(F)c(C)c1,-9.526933670043945,1 +[9*]n1c([14*])nc2c([16*])cc(Cl)cc21,-9.526933670043945,1 +[1*]C(=O)C(C)(O)C(F)(F)F,-9.526778221130371,1 +[4*]CC#CCC([8*])([8*])O,-9.524044036865234,1 +[16*]c1ccc([123I])cc1,-9.477265357971191,1 +[5*]N1CC([15*])CS1(=O)=O,-9.473912239074707,2 +[14*]c1ncnn2c(C)nc([14*])c12,-9.468140920003256,3 +[8*]CS(=O)(=O)c1sc([14*])nc1[14*],-9.446820259094238,1 +[4*]CCCS(C)(=O)=O,-9.442163467407227,2 +[5*]N1CCc2ncsc2C1c1cc(Cl)ccc1[16*],-9.425384521484375,1 +[14*]c1cc(Cl)nc([14*])n1,-9.421619415283203,1 +[13*]C1CCCCC(=O)N1,-9.416142463684082,1 +[12*]S(=O)(=O)c1ccc(C)c(Cl)c1,-9.405259132385254,1 +[3*]OC1CC(=O)Nc2c1c(C)nn2[9*],-9.402213096618652,1 +[9*]n1cc([16*])c2c(N)ncnc21,-9.397926330566406,4 +[10*]N1Cc2cc([16*])ccc2C1=O,-9.386051177978516,1 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+[5*]N1[C@H]([13*])COC[C@@H]1[13*],-9.165998458862305,1 +[14*]c1cc2n(n1)CCCC2,-9.163718223571777,1 +[9*]n1nc2ccc([16*])cc2c1C,-9.163325309753418,1 +[5*]N1CCCSc2c1cnn(C)c2=O,-9.162888526916504,1 +[10*]N1C(=O)CC[C@]12CC[C@@H]([15*])CC2,-9.14698600769043,1 +[16*]c1cc(Cl)cc(Cl)c1O,-9.143472671508789,1 +[10*]N1CC[C@@]([15*])(O)C1=O,-9.142654418945312,1 +[14*]c1cc2c(s1)-c1ccccc1OC2,-9.129178047180176,1 +[1*]C(=O)C(C)(C)CCCC,-9.12839412689209,1 +[12*]S(=O)(=O)c1cc([16*])cc(C)c1C,-9.12839412689209,1 +[14*]c1cc(Cl)nc(N)n1,-9.112752914428711,2 +[1*]C(=O)C1SCCc2ccccc21,-9.10611629486084,1 +[15*][C@H]1C[C@H]2CC[C@@H](C1)N2C,-9.10131549835205,1 +[9*]n1nc2c(=O)n([9*])nc(C)c2c1C,-9.067255020141602,2 +[15*][C@H]1CC[C@]([15*])(C#N)CC1,-9.066666603088379,1 +[8*][C@@](C)(O)C(F)(F)F,-9.066666603088379,1 +CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cc(F)cc(F)c2)C1=O,-9.066420555114746,1 +[1*]C(=O)CCS(=O)(=O)C[8*],-9.049360275268555,1 +[5*]N1CCc2oc3c(Cl)cc(S(=O)(=O)c4ccccc4)cc3c2C1,-9.03327465057373,1 +[9*]n1nc([14*])c([16*])c1C,-9.031655629475912,3 +[9*]n1nc(C)nc1[14*],-9.029128265380859,5 +[13*][C@H]1COC(N)=N1,-9.028776168823242,2 +[1*]C(=O)C1(O)c2ccccc2NC(=O)N1[10*],-9.021495819091797,1 +[4*]CC([8*])S(=O)(=O)c1ccc(F)c(C)c1,-8.993888854980469,1 +[15*]C1CCN(C2CCc3cc([16*])ccc32)CC1,-8.984945297241211,1 +[16*]c1ccc(C#CC2CC2)c(Cl)c1Cl,-8.984945297241211,1 +[5*]N1CCc2noc([14*])c2C1,-8.976719856262207,1 +[10*]N1CCN([10*])C(=O)C1=O,-8.97150707244873,1 +[14*]c1nc2ccc(C)cc2s1,-8.965396881103516,2 +[13*][C@H]1OCCC[C@@H]1[15*],-8.959186553955078,1 +[8*]CN1C(=O)c2ccccc2S(=O)(=O)c2ccc([16*])cc21,-8.955780029296875,1 +[13*][C@@]1(C)N=C(N)OCC1(F)F,-8.955568313598633,1 +[4*]CC#Cc1cnc([14*])c(Cl)c1,-8.955568313598633,1 +[5*]N1CNc2nc3ccccc3n2C1,-8.938922882080078,1 +[13*]C1CC(c2cc([16*])c([16*])c([16*])c2)=NN1C(C)=O,-8.933785438537598,1 +[14*]c1cnc([14*])c([14*])n1,-8.931452433268229,3 +[16*]c1cc(=O)[nH]c2cc3c(cc12)N1CCC[C@@H]1CO3,-8.920350074768066,1 +[16*]c1cnc2[nH]c(=O)n(C)c2c1,-8.917311668395996,1 +[10*]N1CCc2c([16*])cccc2C1=O,-8.910393714904785,1 +[14*]c1ncc(Cl)s1,-8.902726173400879,1 +[9*]n1cc(S(=O)(=O)C2CCCC2)cn1,-8.902726173400879,1 +[16*]c1ccnc2c1c([16*])c1n2CCCC1CC(=O)O,-8.89249324798584,1 +[5*]NS(=O)(=O)N1CCOCC1,-8.890497207641602,1 +[16*]c1ccc(F)c(I)c1,-8.879012107849121,1 +[5*]N1CCC2(CC1)CC(=O)c1ccccc1O2,-8.875784873962402,1 +[9*]n1nc([14*])c2c1CC(C)(C)CC2=O,-8.866777420043945,1 +[12*]S(=O)(=O)c1ccc2c(Cl)cnc([14*])c2c1,-8.849785804748535,1 +[14*]c1cccc(F)n1,-8.818293571472168,1 +[14*]c1nc2c(s1)CCCc1n[nH]cc1-2,-8.818293571472168,1 +[12*]S(=O)(=O)c1cc(Cl)c2c(c1)C[C@H](C)O2,-8.807426452636719,1 +[5*]N1CCC[C@]2([15*])c3ccccc3CC[C@@H]12,-8.80698299407959,1 +[8*]C[C@@H](N)CC(=O)O,-8.797795295715332,1 +[14*]c1nocc1[16*],-8.796185493469238,2 +[15*][C@]12CC[C@H](CC1)C2(C)C,-8.790223121643066,1 +[13*][C@@H]1O[C@@H]([13*])CC[C@H]1[15*],-8.766646385192871,1 +[14*]c1[nH]ncc1[16*],-8.764570236206055,2 +[16*]c1ccc(C#Cc2ccccc2)cc1,-8.76019287109375,1 +[15*]C1CC1C,-8.750080108642578,1 +[9*]n1cc([16*])ccc1=O,-8.716798782348633,1 +[12*]S(=O)(=O)c1ccc2oc([14*])c(C)c2c1,-8.687520980834961,1 +[15*]C1([15*])CC([15*])([15*])C1,-8.68168830871582,1 +[4*]CC(=O)N/N=C\C,-8.676730155944824,1 +[9*]n1cc([16*])c(=N)nc1C,-8.676345825195312,1 +[1*]C(=O)C(C)F,-8.660381317138672,1 +[5*]N1CCc2cc(Br)cc(S([12*])(=O)=O)c21,-8.657454490661621,1 +[16*]c1cc(=O)[nH]c2c([N+](=O)[O-])cccc12,-8.653316497802734,1 +[14*]c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,-8.645623207092285,1 +[14*]c1snnc1C,-8.64129892985026,3 +[5*]N1C[C@@H]2[C@H]([15*])CCN([5*])[C@@H]2C1,-8.64067554473877,1 +[15*][C@H]1CCNC1,-8.636022567749023,2 +[15*][C@@H]1CC=CC[C@H]1C,-8.62944221496582,1 +[5*]N1CC(C2CCC2)C1,-8.62944221496582,1 +[6*]C(=O)N1N=C(c2ccc([16*])c([16*])c2)CC1[13*],-8.626723289489746,1 +[4*][C@@H](C)C(C)(C)C,-8.614609718322754,1 +[7*]C1C([15*])C[C@H]([15*])[C@H]([15*])[C@H]1O,-8.609358787536621,1 +[5*]N1C[C@H](O)C[C@H]1[13*],-8.607427597045898,2 +[5*]N1CCc2c(cnn2[9*])C1,-8.594284057617188,2 +[15*]C1CCOC1,-8.576859907670455,11 +[4*]C(C)CCC(C)C,-8.567178726196289,1 +[9*]n1cc([16*])c(=O)c2c(C)nn(C)c21,-8.567178726196289,1 +[8*]C[C@H]([8*])CO,-8.563384056091309,2 +[14*]c1snc(O)c1/C(N)=N/C(C)CO,-8.561041831970215,1 +[12*]S(=O)(=O)c1ccc2c(c1)CNC([13*])([13*])C(=O)N2,-8.558757781982422,1 +[14*]c1nn(C)cc1[16*],-8.55306396484375,5 +[16*]c1cc2occ([16*])c(=O)c2cc1O,-8.54865550994873,1 +[9*]n1ncc2cc(S(N)(=O)=O)c(Cl)cc2c1=O,-8.539401054382324,1 +[15*][C@@H]1CNC1=O,-8.515473365783691,1 +[5*]N1CCCC2(O)c3ccccc3N(C)C12,-8.504953384399414,1 +[4*]C(C)CCC,-8.486685752868652,2 +[14*]c1nccc2c1[nH]c1ccc([16*])cc12,-8.478959083557129,1 +[9*]n1nc([14*])n2cc(S([12*])(=O)=O)cc2c1=O,-8.459746360778809,1 +[14*]c1n[nH]c2c([14*])ncnc12,-8.459616661071777,1 +[16*]c1ccc(S(=O)(=O)N2C(=O)NC(=O)C23CCCc2ccccc23)cc1,-8.42077350616455,1 +[14*]c1nc([14*])c2c(n1)C(C)(C)OC2,-8.420315742492676,1 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+[15*][C@H]1[C@H]2[C@@H]1[C@@]([15*])(N)C[C@@H]2[15*],-8.263864517211914,1 +[9*]n1c(S)nc2c(N)ncnc21,-8.26066780090332,1 +[13*][C@H]1CC[C@@H]2[C@@H]([15*])[C@H](O)C[C@@H]2O1,-8.260560035705566,1 +[16*]c1cn(OC)c2ccc3c(c2c1=O)COCO3,-8.254467010498047,1 +[14*]c1nc2cc(Cl)ccc2[nH]1,-8.253135681152344,3 +[16*]c1cc2c(cc1N)c(=O)c([16*])cn2C,-8.252286911010742,1 +[12*]S(=O)(=O)c1ccc2ccc([16*])cc2c1,-8.24736499786377,1 +[16*]c1ccc2ncnc(N)c2c1,-8.24736499786377,1 +[1*]C(=O)C1=C(C)N([10*])C(=O)NC1[13*],-8.242098808288574,1 +[14*]c1nc([14*])c2c(n1)[C@@](C)(CC(C)(C)O)OC2,-8.225066184997559,1 +[15*]C1CNc2c([16*])cnn2C1,-8.218804359436035,1 +[14*]c1nc2c([nH]1)CCCNC2=O,-8.216804504394531,1 +[16*]c1ccc2c(C)n(C)nc2c1,-8.182740211486816,1 +[14*]c1ocnc1/C=c1\[nH]c(=O)/c(=C/c2cccs2)[nH]c1=O,-8.171366691589355,1 +[10*]N1C(=O)[C@H]2[C@@H]([13*])N[C@]([13*])(C)[C@H]2C1=O,-8.170385360717773,1 +[5*]N1CCC2(CC1)CC(CC(=O)O)c1cc(Cl)ccc12,-8.169999122619629,1 +[14*]c1ncc2c(n1)-c1c(nn(C)c1[14*])CC2C,-8.15019702911377,1 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+[5*]N1C(N)=NC(N)=NC12CCCCC2,-8.000781059265137,1 +[14*]c1cc2nc3c(c([14*])n2n1)CCCC3,-7.997669696807861,1 +[13*][C@@H]1[C@H]([15*])CCS1(=O)=O,-7.994393825531006,1 +[10*]N1CCOCC1=O,-7.985251426696777,4 +[15*]C1[C@@H]2CC=C3C[C@@H]([15*])CC[C@]3(C)[C@H]2CC[C@@]1([15*])C,-7.982401371002197,1 +[9*]n1nc2c3c(ncc2c1O)CCCC3,-7.965700149536133,1 +[5*]N1CCc2c([nH]c3ccccc23)C1c1cccc(Cl)c1,-7.951858997344971,1 +[5*]N1CCc2oc([14*])cc2C1,-7.951482772827148,1 +[16*]c1c(O)c2cc(F)cc3c2n(c1=O)C(C)CC3,-7.939230442047119,1 +O=C1CC2(CCCC2)C(=O)N1Nc1ccc(Br)cc1,-7.936427593231201,1 +[5*]N(C)C1CCc2c([16*])cccc21,-7.934730052947998,1 +[12*]S(=O)(=O)c1c(C)[nH]c(C)c1[16*],-7.931116104125977,2 +[1*]C(=O)C([4*])(CC)CC,-7.922345161437988,1 +[14*]c1ccc(Br)c([14*])n1,-7.922345161437988,1 +[5*]N([5*])C1CCC(=O)c2ccccc21,-7.918356418609619,1 +[15*]C1CC2CCC1O2,-7.915729999542236,1 +[3*]ONC(=N)c1cnn2c(C)cc(C)nc12,-7.915470600128174,1 +[1*]C(=O)[C@H](C)N,-7.909384250640869,4 +[6*]C(=O)C#Cc1ccc(S(C)(=O)=O)cc1,-7.89959192276001,1 +[16*]c1ccc(Br)cc1Cl,-7.89394998550415,1 +[10*]N1C(=O)N[C@]2(CCc3ccccc32)C1=O,-7.8822150230407715,1 +[16*]c1ccc2cc(F)ccc2c1,-7.878728866577148,1 +[9*]n1cccc([16*])c1=O,-7.876515706380208,3 +[5*]N1CCc2cc(F)ccc21,-7.868680953979492,3 +[14*]c1noc(C2=CCC([15*])CC2)c1C,-7.859390735626221,1 +[4*]C(C)(C)C(=O)O,-7.850735346476237,3 +[14*]c1noc2cc3c([16*])cccc3cc12,-7.849925994873047,1 +[5*]N1CCC2(CC1)CC(=O)N([10*])C2,-7.847280979156494,2 +[12*]S(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S([12*])(=O)=O)ccc1-2,-7.827885627746582,1 +[15*][C@@H]1C[C@H]2CCC[C@@]2([15*])C1,-7.825747489929199,4 +[14*]c1nc(N)cc(O)n1,-7.821019649505615,1 +[1*]C(=O)CCO,-7.816474914550781,1 +[14*]c1ncc2c(n1)CC(C)CC2=O,-7.805511951446533,1 +[5*]N1CCSCC1[13*],-7.799153804779053,1 +[5*]N1CCOc2ccc([16*])cc2C1,-7.792062282562256,2 +[14*]c1cc2c(=O)n3cccc(C)c3nc2s1,-7.7901129722595215,1 +[9*]n1c(=O)n([9*])c2c([14*])nc([14*])nc21,-7.787747383117676,1 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+[9*]n1cc(C)cn1,-7.677045440673828,5 +[16*]c1ccc(I)c([16*])c1,-7.673736095428467,1 +[5*]N1CC[C@@H]2C[C@@H]3CCC[C@H]([15*])C(=O)N3[C@@H]2C1,-7.664687633514404,1 +[11*]SC1=C(O)OC([13*])([13*])CC1=O,-7.65253210067749,1 +[5*]N1CC([15*])C([15*])C1,-7.649001121520996,2 +[14*]c1cc(=O)c2cc(F)cc(O)c2o1,-7.6436543464660645,1 +[12*]S(=O)(=O)c1ccc(F)cc1F,-7.636756420135498,2 +[14*]c1cc2cnccc2c([14*])n1,-7.635083198547363,1 +[14*]c1cc2ncccc2c([14*])n1,-7.634735107421875,1 +[14*]c1ncc2ccnc([14*])c2n1,-7.632879734039307,1 +[15*][C@@]12CCC[C@@H]1CN(S(=O)(=O)N(C)C)C2,-7.630320072174072,1 +[14*]c1nc2sc(S(N)(=O)=O)nn2c1[14*],-7.627792835235596,1 +[13*]C1(C)Cn2cc([N+](=O)[O-])nc2O1,-7.61915397644043,1 +[9*]n1c([14*])cc(=O)n(C)c1=O,-7.607239246368408,1 +[5*]N1CCN(C)C[C@@H]1[13*],-7.604919910430908,1 +[5*]N1CC[C@@H](O)C1,-7.59503173828125,3 +[9*]n1nc(C)c(S([12*])(=O)=O)c1C,-7.594171047210693,1 +[16*]c1cncnc1,-7.593122355143229,15 +[5*]N1CCC2(CC1)CCN2[5*],-7.578193187713623,1 +[14*]c1cc([16*])c(Cl)cn1,-7.572048187255859,3 +[9*]n1nnc2cc(C)cnc21,-7.568598747253418,1 +[14*]c1cn2nc(C)ccc2n1,-7.554254055023193,1 +[16*]c1ccc2c(c1)C1(CCO2)NC(=O)NC1=O,-7.550533294677734,1 +[16*]c1cncc2ccccc12,-7.549910068511963,2 +[14*]c1cc(O)c2ccccc2n1,-7.540923595428467,1 +[16*]c1cc([16*])c(C)cc1[16*],-7.538283665974935,3 +[5*]N1[C@@H]2CC[C@@H]1CC([15*])C2,-7.528097629547119,1 +[14*]c1cnc(C)c(N)n1,-7.501343250274658,1 +[1*]C(=O)C1=CCCCC1,-7.493015289306641,1 +[15*]C1(C#N)CC1,-7.4840474128723145,2 +[14*]c1ncc(Cl)cc1Cl,-7.479528427124023,3 +[14*]c1c([16*])c([16*])c2n1C[S+]([O-])C2,-7.479472637176514,1 +[5*]N1C[C@@H](F)[C@H](F)C1,-7.474730968475342,1 +[16*]c1cc(C)nc2c1CCCC2,-7.467366695404053,1 +[13*][C@@H]1CC([13*])([13*])N=C(N)O1,-7.4500274658203125,2 +[15*]C1CCOCC12CCCC2,-7.447173595428467,1 +[10*]N1C(=O)CC[C@@H]1[13*],-7.444613138834636,3 +[5*]N1C[C@@H]2OCCO[C@H]2C1,-7.441163539886475,1 +[16*]c1ccc(F)cc1Cl,-7.434547424316406,8 +[10*]N1C[C@@H](C)[C@@H]([13*])OCCCC[C@@H](C)Oc2ccc([16*])cc2C1=O,-7.42840576171875,1 +[14*]c1ccc2c(n1)CNC(=O)N2c1c(Cl)cccc1Cl,-7.409883975982666,1 +[5*]N1CCC([15*])(F)CC1,-7.4060713450113935,3 +[14*]c1nc2cc3nn2c(c1C)NCCCCOc1ccc(C)cc1C(=O)N(C)[C@H]3CC,-7.402279376983643,1 +[9*]n1nc([14*])c2c1C(=O)N([10*])CC2,-7.399855136871338,1 +[5*]N1CCn2ncc([16*])c2C1,-7.3803558349609375,1 +[16*]c1cnc2c([16*])cnn2c1,-7.370384693145752,1 +[10*]N1CCOc2ncnc(N)c2C1=O,-7.364948749542236,1 +[14*]c1ncc2c([14*])n[nH]c2c1F,-7.362221717834473,1 +[5*]N1CC([15*])CCC1C,-7.356654644012451,1 +[13*]C1(C)Cc2c([16*])ccnc2O1,-7.346563975016276,3 +[5*]N1CCc2c(n(C)c3cc([16*])ccc23)CC1,-7.315806865692139,1 +[14*]c1[nH]c2c([16*])ccc([16*])c2c1C=O,-7.302148342132568,1 +[5*]N1CCn2c1nc1ccccc12,-7.299261093139648,2 +[14*]c1cc([14*])nc(N)n1,-7.292420864105225,4 +[4*]CCC[C@H]([8*])O,-7.291734218597412,1 +[14*]c1[nH]nc(C)c1[16*],-7.291271686553955,1 +[12*]S(=O)(=O)c1cc([16*])cs1,-7.2897796630859375,1 +[16*]c1ccc2c(ccc(=O)n2C)c1,-7.267355442047119,1 +[10*]N1C(=O)NC2(CCCC2)C1=O,-7.262529373168945,2 +[9*]n1cc([16*])c2ncnc([14*])c21,-7.257622241973877,1 +[14*]c1nc2cc([16*])cc(Cl)c2o1,-7.244462490081787,1 +[15*]C1([15*])C(=O)Nc2ccc(Cl)cc2C1O,-7.2296929359436035,1 +[15*][C@@H]1COc2c(cc([16*])c3c2C=CC(C)(C)O3)C1,-7.225144386291504,2 +[14*]c1ncnc2[nH]cc([16*])c12,-7.224027633666992,2 +[1*]C(=O)C1=C(C[4*])NC(c2nccs2)=NC1[13*],-7.220263957977295,1 +[9*]n1ccc2c([14*])nc(Cl)nc21,-7.214869976043701,1 +[14*]c1ncnc2c1[nH]c1ccc(F)cc12,-7.208977699279785,2 +[14*]c1ncnc2nc[nH]c12,-7.204078197479248,2 +[15*]C1([15*])C[C@@H](O)[C@@H](O)C1,-7.1952972412109375,2 +[5*]N[C@@H]1c2ccccc2C[C@H]1[15*],-7.190755367279053,1 +[14*]c1c(C)nc2c([16*])cc(C)nn12,-7.177605628967285,2 +[14*]c1nccn1C,-7.173362096150716,12 +[16*]c1cc2ccc(C)c(C)c2nc1O,-7.166651248931885,1 +[5*]N1CCO[C@H](C)[C@H]1[13*],-7.164341449737549,1 +[12*]S(=O)(=O)c1cnnn1C,-7.160007476806641,2 +[5*]N1CCCN([5*])CCC1,-7.158456325531006,1 +CC1=CS[C@@](O)(c2ccc(Cl)cc2)c2noc(=O)n21,-7.152512073516846,1 +[14*]c1ncc([16*])cc1Cl,-7.151419957478841,12 +[14*]c1nc(C)no1,-7.149273681640625,10 +[14*]c1cc(Br)c([14*])[nH]1,-7.143949031829834,1 +[14*]c1nccc2[nH]c(N)nc12,-7.143949031829834,1 +[12*]S(=O)(=O)c1cc2cc(Cl)ccc2s1,-7.127096176147461,1 +[16*]c1ccc(C2=NCCN2C)cc1,-7.127096176147461,1 +[5*]N1CCc2ccc(N)cc2C1,-7.108996868133545,1 +[10*]N1CCC([15*])CCC1=O,-7.1053786277771,1 +[5*]N1CCNC(=O)C1[13*],-7.098584175109863,2 +[14*]c1nc(O)c2c(n1)CCC2,-7.096932888031006,1 +[4*]C(CC)CO,-7.0952809651692705,3 +[13*][C@H]1C=C(F)[C@@H]([13*])S1,-7.093723773956299,1 +[11*]SC(C)=O,-7.087859153747559,2 +[1*]C(=O)C1=NN(C([6*])=O)C([13*])(O)C1,-7.078888893127441,1 +[14*]c1cc2ncn(C)c(=O)c2c([14*])n1,-7.078128051757813,5 +[16*]c1ccc2c(c1)oc(=O)n2C,-7.077517986297607,1 +[8*]C(CN)CC(=O)O,-7.077517986297607,1 +[14*]c1nnc([14*])n1NC(C)=O,-7.077022552490234,1 +[14*]c1cn2ccccc2n1,-7.074120044708252,2 +[9*]n1c([14*])nc2c(c(=O)c3ccccc3n2C)c1=O,-7.074009418487549,1 +CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,-7.062530040740967,1 +[6*]C(=O)NN1C(=O)C2C3CCC(O3)C2C1=O,-7.054958820343018,1 +[16*]c1ccc(S(=O)(=O)CC(=O)O)cc1,-7.037861347198486,1 +[1*]C(=O)CC1=NN2C(=N)C([7*])C(=O)N=C2S1,-7.035976409912109,2 +[9*]n1c(=O)[nH]c2c([16*])cccc21,-7.0354533195495605,1 +[16*]c1ccc2c([16*])cn(C)c2c1,-7.035078525543213,2 +[16*]c1cccc(S(C)(=O)=O)c1,-7.029995600382487,3 +[5*]N1CCC2(C)c3cc([16*])ccc3C(=O)C1C2C,-7.010446071624756,1 +[5*]N1CCn2c([14*])c([16*])c([16*])c2C1,-7.003589630126953,2 +[8*]CN1C(=O)C([13*])Nc2ncnc([14*])c21,-6.987112045288086,1 +[13*]C1CC(c2ccccc2)=NO1,-6.983691692352295,1 +[16*]c1ccc2c(c1)CCCC(=O)N2,-6.968573570251465,2 +[16*]c1cc2cc([16*])c(O)nc2cc1[16*],-6.967510223388672,1 +[14*]c1nc2cc([16*])cc(C)c2[nH]1,-6.960154056549072,1 +[16*]c1cc(F)cc2nc(C)ccc12,-6.956790924072266,1 +[16*]c1cccc2c1OCC(=O)N2C,-6.956790924072266,1 +[10*]N1C(=O)C[C@@H](O)C1=O,-6.954504489898682,1 +[15*][C@H]1CC2CC[C@]1([15*])C2(C)C,-6.954504489898682,1 +[5*]N1CCC2(CCc3ccccc32)CC1,-6.954504489898682,1 +[1*]C(=O)[C@H](CC(C)C)CP(=O)(O)[C@@H](N)CC[8*],-6.923004627227783,1 +[8*]C(N)O,-6.918229579925537,1 +[14*]c1cc(Br)c(Br)[nH]1,-6.91132926940918,2 +[14*]c1nc(C#N)nc2c1ccn2C,-6.905597686767578,2 +[14*]c1oc2cc(O)cc(O)c2c(=O)c1[16*],-6.889289855957031,1 +[6*]C(=O)NNS(=O)(=O)c1ccc(F)cc1,-6.888808727264404,1 +[16*]c1ccc2c(c1O)C(=O)c1c(O)cccc1C2,-6.882355690002441,2 +[13*]C1Cn2nncc2CO1,-6.877096176147461,1 +[12*]S(=O)(=O)c1cc([16*])ccc1Cl,-6.8583558400472,3 +[13*]C1COCCO1,-6.857226848602295,1 +[9*]n1cc2c(nc(N)n3nc([14*])nc23)n1,-6.855305194854736,1 +[10*]N1C[C@]2(CCOC2)N([10*])C1=O,-6.846374988555908,1 +[14*]c1nc(N)no1,-6.843739986419678,1 +[5*]N[C@@H]1CCCc2c1[nH]c1ccc(C)cc21,-6.842674732208252,1 +[16*]c1cc(F)c2c(c1)NC(=O)CO2,-6.839589595794678,1 +[5*]N1CCCc2ccc(C=O)nc21,-6.838464736938477,2 +[16*]c1cc(C)c2c(c1O)C(N)CC2,-6.83243465423584,1 +[14*]c1cc(=O)n2nc([14*])c([16*])c2[nH]1,-6.829185485839844,1 +[5*]N1CCC(S(=O)(=O)c2ccccc2)C1,-6.811197757720947,1 +O=C1C=C2C=C[C@H]3C[C@]2(O1)[C@@H]1CCCCN13,-6.810061931610107,1 +[16*]c1cccc2c1CCC(=O)N2,-6.805282115936279,1 +[14*]c1ncc2c(n1)-c1c(nn(C)c1[14*])CC2,-6.803721904754639,4 +[9*]n1c([14*])nnc1C,-6.796913782755534,3 +[5*]N1CCC([15*])([15*])C1,-6.79490852355957,1 +[1*]C(=O)[C@H]([4*])CC[8*],-6.787182331085205,1 +[9*]n1ccc2c([16*])cc(C)nc21,-6.778421401977539,1 +[12*]S(=O)(=O)c1c(Cl)nc2sccn12,-6.758316993713379,1 +[16*]c1ccc2c(c1)/C(=N/NC1=NCCN1)CC2,-6.758316993713379,1 +[14*]c1sc(C(=N)N)cc1[16*],-6.744836807250977,2 +[14*]c1cn2nc([14*])nc2c(N)n1,-6.742586612701416,1 +[5*]N1CC=CCC1,-6.741225719451904,1 +[11*]SC(F)(F)F,-6.739431381225586,2 +[8*][C@H](N)CC(C)C,-6.728220462799072,1 +[14*]c1ccno1,-6.727004051208496,4 +[9*]n1cnc2sc3c(c2c1=O)CCC([15*])C3,-6.72472620010376,1 +[15*][C@@H]1CCc2cc([16*])ccc2C1,-6.724361419677734,1 +[9*]n1ncc2c1-c1cc(C)ccc1OC2,-6.714841365814209,1 +[13*]C1Nc2ccccc2-c2nnc([14*])nc2O1,-6.708980560302734,1 +[13*][C@@H]1CCC(=O)N1,-6.706270217895508,2 +[4*]C(C)CC#N,-6.699093341827393,1 +[5*]N1C(C)CN(S(=O)(=O)N([5*])C)CC1C,-6.699093341827393,1 +[16*]c1c[nH]c2c(F)cccc12,-6.686212062835693,1 +[14*]c1nccnc1N,-6.68335485458374,1 +[16*]c1cc(C)oc1C,-6.674324989318848,1 +[16*]c1ccc2c(c1)OCCCO2,-6.67355489730835,1 +[13*][C@H]1C[C@H]([15*])CN1,-6.669809818267822,2 +[13*]C1CC(c2ccco2)=NN1S(C)(=O)=O,-6.6684393882751465,1 +[9*]n1c2c(c3cc([16*])ccc31)C(=O)CCC2,-6.658716201782227,1 +[14*]c1oc([14*])c(C#N)c1[16*],-6.643765926361084,1 +[14*]c1nc2c3cn(C)nc3nc([14*])n2n1,-6.637378692626953,7 +[14*]c1ncc(/N=C/c2cccs2)c([14*])n1,-6.632969379425049,1 +[13*]C1CC(c2ccc([N+](=O)[O-])cc2)=NC(=O)N1,-6.632450580596924,1 +[5*]N1C[C@@H](C)[C@@](C)(O)C1,-6.627148151397705,1 +[16*]c1cc2c(cc1N)n(C)c(=O)n2C,-6.626351833343506,1 +[15*][C@@H]1CCNC1,-6.615955352783203,1 +[8*]CC(=O)C[8*],-6.600961685180664,2 +[4*][C@]1(C)CCN([5*])C1,-6.600235939025879,1 +[14*]c1cn2c(C)csc2n1,-6.592305660247803,1 +[15*]C1CC(=O)NC(=O)C1,-6.590247631072998,1 +[15*][C@@H]1C[C@@H](C)C[C@H](C)C1=O,-6.590247631072998,1 +[8*]C[C@H]([8*])O,-6.590247631072998,1 +[14*]c1cc2cc([16*])cnc2[nH]1,-6.574699401855469,1 +[5*]N1c2ccc([16*])cc2CCC1C,-6.570493221282959,1 +[7*]C(F)C[8*],-6.567657470703125,1 +[9*]n1c(C)c([16*])c2cc(Cl)ccc21,-6.567657470703125,1 +[5*]N1CCCC[C@@H]1C,-6.567540645599365,1 +[16*]c1ccc2[nH]c(C)nc2c1,-6.567131519317627,1 +[5*]N1CCc2ncnc([14*])c2C1,-6.565392017364502,4 +[14*]c1nc2ccccc2n2c(C)nnc12,-6.5582380294799805,2 +[4*]C[C@H]([4*])C(C)C,-6.555495738983154,1 +[16*]c1cccc(S(=O)(=O)c2cc(Cl)c3oc4c(c3c2)CNCC4)c1,-6.548859119415283,1 +[9*]n1c(=O)[nH]c2cc(Br)ccc21,-6.547464847564697,1 +[14*]c1nc(C#N)nc2c1ncn2C,-6.542547702789307,1 +[9*]n1c([14*])c(C#N)c2cc(Cl)ccc21,-6.520364284515381,1 +[9*]n1nc2c([14*])nnc(C)c2c1C,-6.518855094909668,2 +[14*]c1nnnc2c1sc1nc(C)ccc12,-6.518372535705566,1 +[1*]C(=O)C([4*])(C)CC,-6.516116619110107,2 +[4*]CC(O)CC,-6.511575698852539,1 +[10*]N1C[C@H](C)[C@H]([13*])Oc2ccc([16*])cc2C1=O,-6.508080005645752,1 +[1*]C(=O)C(=C)[C@H]1C[C@@H]2c3[nH]c4ccccc4c3CCN2C[C@@H]1[15*],-6.507126331329346,1 +[5*]N1CCC2(CC1)CCN([5*])CC2,-6.502569580078125,5 +[8*]CCS(=O)(=O)c1ccccc1,-6.502286911010742,1 +[12*]S(=O)(=O)CCC,-6.493112945556641,5 +[14*]c1nc2cc(O)ccc2o1,-6.481812953948975,1 +[14*]c1ccc(P(=O)(O)O)o1,-6.459473609924316,1 +[5*]N1CC2CC(C1)CN(C)C2,-6.4528117179870605,1 +[1*]C(=O)N(C)/N=C/[C@@H]([4*])CC[8*],-6.442211627960205,1 +[8*]CN1C(=O)CSc2ccc([16*])cc21,-6.439318656921387,1 +[15*]C1(N)CCCCC1=O,-6.428873538970947,1 +[9*]n1c(=O)c([14*])nc2cnc([14*])cc21,-6.419641494750977,1 +[9*]n1nc([14*])cc1O,-6.409536361694336,3 +[14*]c1nc2c([14*])nccc2[nH]1,-6.404451847076416,1 +[14*]c1cn(C)nn1,-6.398266315460205,1 +[16*]c1ccc2c(c1)NC(=O)CO2,-6.389214992523193,1 +[16*]c1ccc(C)c(O)c1,-6.374215126037598,1 +[15*]C1CC=C(c2cc3c([16*])ccnc3[nH]2)CC1,-6.363925457000732,1 +[10*]N1C(=O)CC2(CCCC2)CC1=O,-6.363707542419434,2 +[16*]c1cncc(Br)c1,-6.361660639444987,3 +[9*]n1c(=O)n(C)c2ncc([16*])cc21,-6.356468200683594,1 +[16*]c1cc2c3c(c1)CCN3C(=O)CC2,-6.352430820465088,1 +[8*]C[S+]([O-])c1nc(O)n[nH]1,-6.341910362243652,1 +[14*]c1nnc2n1C[C@@H]([15*])CC2,-6.32667875289917,1 +[16*]c1ccc(S(=O)(=O)C2CCOCC2)cc1,-6.3251423835754395,1 +[9*]n1c(=O)c2sc([14*])nc2n([9*])c1=O,-6.323339939117432,1 +[1*]C(=O)C(=O)[C@@H]([4*])CCCC,-6.32296085357666,1 +[4*][C@H](C[8*])C(C)(C)C,-6.32296085357666,1 +[9*]n1c2ccc(Cl)cc2c2cc(Cl)ccc21,-6.317890167236328,2 +[14*]c1nc(N)ncc1[16*],-6.302130222320557,2 +[14*]c1nc2cc(Cl)c([16*])cc2[nH]1,-6.297619342803955,1 +[13*]C1COC(N)=N1,-6.29483699798584,1 +[14*]c1ncc2ccc([14*])n2n1,-6.293851375579834,1 +[1*]C(=O)[C@@H]([8*])C,-6.292076110839844,4 +[9*]n1nc([14*])n(C)c1=O,-6.29054594039917,1 +[5*]N1CC[C@H](F)C1,-6.2855424880981445,4 +[9*]n1cc([16*])c(=O)c2cc(F)cc(F)c21,-6.284402370452881,1 +[5*]N[C@@H]1CCc2c([16*])cccc21,-6.259495258331299,1 +[14*]c1n[nH]c2ccccc12,-6.250386714935303,2 +[5*]N1c2ccc(S([12*])(=O)=O)cc2CC1C,-6.247522830963135,2 +[5*]N1CCc2c([nH]c3ccc([16*])cc23)C1c1ccccc1,-6.244253635406494,1 +[1*]C(=O)CN1C(=O)COc2ccc(C)cc21,-6.244238376617432,1 +[14*]c1ccc(C)c(C)n1,-6.231446266174316,2 +[14*]c1sc2nc(C)cnc2c1N,-6.228606700897217,1 +[5*]N1CC2CCC(C1)N2,-6.228606700897217,1 +[14*]c1nc(=O)c2c(ccc3cc([16*])ccc32)o1,-6.221718788146973,1 +[4*][C@@H](C)C(=O)NN,-6.219149112701416,1 +[9*]n1c(=O)[nH]c2csnc2c1=O,-6.20473051071167,1 +[5*]NC1CCc2c(C)cc([16*])c(O)c21,-6.199366092681885,1 +[5*]N1CCC2(CC1)[C@H](O)C[C@@H]2O,-6.197835922241211,1 +[4*]C([8*])C[7*],-6.196154594421387,1 +[5*]N1CCc2onc([14*])c2C1,-6.184812545776367,1 +[9*]n1cc(/C=N\N=C2\NC(=O)CS2)c([14*])n1,-6.184176921844482,1 +[16*]c1ccc2ccccc2c1[16*],-6.180819193522136,3 +[14*]c1nc2ccc(Br)cc2o1,-6.178807735443115,1 +[8*]C(C)C(=O)N/N=C1\C(=O)Nc2c(C)ccc(C)c21,-6.176801681518555,1 +Nc1ccc2cc(S(N)(=O)=O)sc2c1,-6.170661926269531,1 +[16*]c1ccc(C#Cc2ncnc(N)c2[16*])cc1,-6.1645894050598145,1 +[14*]c1cnc2ccc([16*])cn12,-6.162621974945068,1 +[10*]N1C(=O)N[C@]2(CCc3ccccc3C2)C1=O,-6.158019542694092,1 +[14*]c1cnc(N)c([14*])n1,-6.146275656563895,7 +[14*]c1ccc(O)nn1,-6.132554054260254,1 +[4*]CC(O)CO,-6.122829914093018,1 +[15*][C@H]1CCS(=O)(=O)C1,-6.122348149617513,3 +[8*]C([8*])CO,-6.111474990844727,6 +[14*]c1cc2ccccn2n1,-6.091757774353027,1 +[9*]n1c(=O)oc2ccc([16*])cc21,-6.072782039642334,1 +[16*]c1ccc2c(c1)CC(CCCC)n1c-2c([16*])c2ccc([16*])cc21,-6.06934928894043,1 +[14*]c1nc(C)c2c(=O)[nH]c(C)nn12,-6.064039707183838,1 +[9*]n1c2ccccc2c2oc([14*])cc21,-6.060155391693115,1 +[16*]c1ccc(S(=O)(=O)c2ccccc2[16*])cc1,-6.058959007263184,1 +[14*]c1cc(C)n(C)n1,-6.0550282796223955,3 +[10*]N1CC[C@]2(CC[C@]([15*])(O)CC2)C1=O,-6.05203104019165,1 +[16*]c1cc2c([nH]c1=O)CCCC2=O,-6.047770977020264,1 +[14*]c1nc2ccc([16*])cc2o1,-6.039993762969971,4 +[14*]c1ncc([16*])cc1C#N,-6.037452697753906,1 +[13*]C1([13*])CCC(=O)N1,-6.013815402984619,1 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+[16*]c1ccnc2[nH]cnc12,-5.847731113433838,1 +[16*]c1ccc2[nH]c(=O)oc2c1,-5.836310863494873,1 +[9*]n1c(=S)[nH]c2ccc([16*])cc2c1=O,-5.833560943603516,1 +[14*]c1sc2c(c1[16*])CCC2,-5.830550670623779,2 +[5*]N1c2ccccc2NC(=O)c2ccccc21,-5.827520847320557,1 +[1*]C(=O)CCCS(=O)(=O)C[8*],-5.825900554656982,1 +[16*]c1cc(Cl)c2c(c1)OCO2,-5.825900554656982,1 +[16*]c1c([16*])c2ccccc2oc1=O,-5.825455665588379,2 +O=C1Nc2ccc(F)cc2N2CCNCC12,-5.820188999176025,1 +[9*]n1nc([14*])c2c(=O)[nH]c([14*])nc21,-5.8169121742248535,1 +[5*]N1C2CCC1C([15*])C2,-5.813412666320801,2 +[9*]n1cc([16*])c2ccc([16*])cc21,-5.812708854675293,1 +[14*]c1noc2cc(Cl)ccc12,-5.8115153312683105,1 +[1*]C(=O)[C@H](O)[C@@H](O)C([1*])=O,-5.8088274002075195,1 +[16*]c1ccc(S(N)(=O)=O)c([16*])c1,-5.805480480194092,1 +[16*]c1ccc2c(c1)C(=O)N(C)CC2,-5.805006504058838,1 +[9*]n1c([14*])nc2cc(Cl)c([16*])cc21,-5.80065393447876,1 +[16*]c1ccc2c(c1[16*])CCO2,-5.797338485717773,1 +[9*]n1cnc2c1C(=O)N(C)C1=NCCN12,-5.790663242340088,1 +[10*]N1C[C@@H]([15*])CC1=O,-5.778851509094238,2 +[15*]C1(C)CCC2(CC1)CC2,-5.777141571044922,1 +[5*]NS(=O)(=O)N1CCC1,-5.777141571044922,1 +[12*]S(=O)(=O)c1ccc2c(c1)CCO2,-5.776400566101074,2 +[9*]n1nccn1,-5.762918472290039,6 +[16*]c1cncc(C#Cc2ccccc2)c1,-5.7545166015625,1 +[14*]c1ccn[nH]1,-5.7514998118082685,3 +[16*]c1ccccc1S(N)(=O)=O,-5.744114467075893,7 +[15*]C1CCCN(C)C1,-5.7433295249938965,1 +[5*]N1CCc2c(nc([14*])[nH]c2=O)C1,-5.7433295249938965,1 +[14*]c1[nH]c2cc(Cl)cc(Cl)c2c1[16*],-5.74215841293335,1 +[8*]CCC(=O)NO,-5.74215841293335,1 +[1*]C(=O)[C@H](C)C[C@H](O)[C@@H]([4*])C[8*],-5.735320568084717,1 +[15*][C@@H]1CCC[C@H]([15*])C1,-5.735320568084717,1 +[9*]n1cc([14*])nc1N,-5.727365970611572,1 +[14*]c1nc([14*])c2cc([14*])n(C)c2n1,-5.726285457611084,1 +[9*]n1cnc2ccncc21,-5.726285457611084,1 +[16*]c1cc([C@H]2CC(=O)NCc3nc4ccccn4c32)cc2c1OCO2,-5.725863456726074,1 +[5*]N1CCCC([15*])C1[13*],-5.686807155609131,1 +[1*]C(=O)C([8*])S(=O)(=O)CC[4*],-5.686364650726318,1 +[14*]c1cc2c3c(c(C)c(C)c2o1)OC(C)(C)CC3,-5.668022155761719,1 +[4*][C@H](C)C[8*],-5.66764497756958,2 +[4*]C([8*])CCC(F)(F)F,-5.661055088043213,1 +[9*]n1c([14*])nc([14*])c1Cl,-5.657179355621338,1 +[5*]NC(=S)N1CC2CC(C1)c1cccc(=O)n1C2,-5.649587631225586,1 +[14*]c1ncnc2c1CCCC2,-5.643195629119873,1 +[9*]n1cnccc1=O,-5.643195629119873,1 +C[S+]([O-])c1ccc(C2=C(c3cccc(F)c3)C(=O)C(C)(C)O2)cc1,-5.639603614807129,1 +[14*]c1c([16*])c2ccccc2n1C,-5.636796474456787,1 +[5*]N1CCc2c(F)ccc([16*])c2C1,-5.634370803833008,4 +[9*]n1ccc2ccc(Cl)cc21,-5.607244968414307,1 +[5*]N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc([16*])cc3CC[C@@H]12,-5.604417324066162,1 +[9*]n1cccc2nc([14*])nc1-2,-5.587912082672119,1 +[5*]N1CC2CN([5*])CC2C1,-5.584950129191081,3 +[14*]c1ncc([16*])c(O)n1,-5.584636211395264,1 +[13*][C@H]1NC(=O)O[C@@H]1[13*],-5.579113006591797,2 +[5*]N1Cc2nc[nH]c2C[C@H]1[13*],-5.578520774841309,2 +[4*][C@H](CO)[C@H](C)CC,-5.576977252960205,1 +[5*]N1CCO[C@]2(CCS(=O)(=O)C2)C1,-5.568749904632568,1 +[1*]C(=O)CC1COCc2ccccc21,-5.565969944000244,1 +[5*]N1c2ccccc2CC[C@@H]1C,-5.56414270401001,1 +[13*][C@@H]1OC(=O)N2c3ccc([16*])cc3OC[C@@H]12,-5.557948112487793,2 +[5*]N1CCc2c([16*])ccnc21,-5.552007675170898,2 +[15*]C1(C)COC1,-5.537598292032878,3 +[4*]C(C)CC[8*],-5.535562515258789,4 +[14*]c1sc2c(c1[16*])CCN(C)C2,-5.534190654754639,1 +[12*]S(=O)(=O)c1cc([16*])c([16*])cc1[16*],-5.5223283767700195,2 +[5*]N1CC(C)OC(C)C1,-5.507689952850342,2 +[1*]C(=O)N/N=C/c1ccccc1,-5.48601770401001,1 +[14*]c1ncnn1C,-5.48601770401001,1 +[13*][C@H]1NC(=O)[C@@H]([13*])NC1=O,-5.484715461730957,1 +[16*]c1cnn(C)c1C,-5.483731746673584,1 +[6*]C(=O)n1ccc2cc([16*])ccc21,-5.482217788696289,1 +[12*]S(=O)(=O)c1ccc([16*])cc1C,-5.481180191040039,1 +[5*]N1CCc2ccc([16*])cc2C1C[8*],-5.478820323944092,1 +[14*]c1ncc(F)cn1,-5.473309834798177,3 +[13*][C@@H]1CCC2(CCCCC2)CN1C,-5.461724281311035,1 +[12*]S(=O)(=O)CC(C)C,-5.457301616668701,1 +[14*]c1cnc2[nH]ccc2n1,-5.457301616668701,1 +[4*][C@H](C(N)=O)C(C)C,-5.451948165893555,2 +[8*]C[C@H](O)C(F)(F)F,-5.449901580810547,1 +[16*]c1cc(C)c(Cl)cc1[16*],-5.445071220397949,1 +[4*]CC(=O)/N=c1/sccn1C,-5.445071220397949,1 +[15*]C1(C)CCCCC1,-5.443342208862305,1 +[14*]c1nccnc1C#N,-5.442593574523926,1 +[5*]N1CC[C@@H]([15*])[C@@H](O)C1,-5.437671661376953,1 +[16*]c1cc2cncnc2cc1[16*],-5.436877250671387,1 +[16*]c1cncc(F)c1[16*],-5.434328079223633,2 +[4*]CCCCCN,-5.429598331451416,1 +[14*]c1nc([14*])c2scc([16*])c2n1,-5.423666477203369,1 +[14*]c1cc2cc[n+]([O-])cc2[nH]1,-5.423498153686523,1 +[14*]c1ccc([14*])[nH]1,-5.4214558601379395,1 +[4*][C@@H]([8*])CN,-5.4214558601379395,1 +[16*]c1ccc2ccc([16*])c([16*])c2c1,-5.418940544128418,2 +[9*]n1c([14*])cc2cnc(C#N)nc21,-5.417630195617676,1 +[14*]c1nc2ccccc2c2nncn12,-5.409372806549072,1 +[4*]CC#C[C@H]1CCCCN1[5*],-5.40807580947876,1 +[16*]c1cc(Cl)cc(C)c1[16*],-5.405672073364258,2 +[5*]N1CCCn2nc([14*])cc2C1,-5.400536060333252,2 +[5*]N1CCOC[C@H]1C,-5.396346569061279,1 +[14*]c1ccc2cc([N+](=O)[O-])ccc2n1,-5.391917705535889,1 +[14*]c1nc(Cl)cnc1N,-5.391917705535889,1 +[5*]N1CCC2(CC1)COC(=O)O2,-5.385223388671875,1 +[12*]S(=O)(=O)c1cncc([16*])c1,-5.383883476257324,1 +[16*]c1ccn2nc(N)nc2c1,-5.383883476257324,1 +[1*]C(=O)C1=C(C[4*])NC(=O)NC1C,-5.379376411437988,1 +[15*]C1CC(F)(F)C1,-5.37259038289388,3 +[1*]C(=O)C1=C(C)N([10*])C(=O)C([15*])C1,-5.366750081380208,3 +[5*]N1CC[C@H]2[C@H]1[C@@H]([15*])C(=O)N2S(=O)(=O)c1ccc2ccccc2c1,-5.359968662261963,1 +[10*]N1C(=O)OC([13*])C1=O,-5.345361709594727,1 +[9*]n1cc(C)nc1C,-5.325012683868408,4 +[14*]c1ncnc2scc([16*])c12,-5.3161567687988285,5 +[9*]n1c2c(cc([16*])c1=O)C(=O)CCC2,-5.311544418334961,1 +[1*]C(=O)C(C)(C)C(F)(F)F,-5.310365676879883,1 +[5*]N1C[C@@H]2CCCN[C@@H]2C1,-5.280107498168945,1 +[5*]N1CCN(C)CC1C1=NCCN1,-5.272441387176514,1 +[14*]c1nc(Cl)c([14*])[nH]1,-5.262752532958984,3 +[13*][C@@]1(C)Cn2cc([N+](=O)[O-])nc2O1,-5.257213592529297,1 +[15*][C@H]1CCc2ncnn2C1,-5.250568389892578,1 +[8*]CCC[C@@H]([8*])CC(=O)NO,-5.241960048675537,1 +[14*]c1cc(Cl)c(Br)[nH]1,-5.2407612800598145,1 +[16*]c1ccc2c(c1)C(=O)Nc1cc(C)ccc1O2,-5.233781337738037,1 +CN1CCc2cccc3[nH]cc(c23)C1,-5.231339931488037,1 +[9*]n1ncc2c(=O)[nH]c(C)cc21,-5.228457927703857,1 +[14*]c1ncc2ccc([16*])cc2n1,-5.2199578285217285,1 +[15*]C1CSC1,-5.2199578285217285,1 +[16*]c1cnc2c(c1)CCCC2,-5.216748237609863,1 +[14*]c1ccc2c(n1)NC(=O)CC2,-5.2126994132995605,1 +[15*][C@@H]1CCN2C(=O)c3cccc([16*])c3[C@@H]2C1,-5.210500240325928,1 +[6*]C(=O)N/N=C/c1ccco1,-5.206245422363281,1 +[9*]n1ncnc1[14*],-5.2059526443481445,2 +[14*]c1nc2ccc(S(N)(=O)=O)cc2s1,-5.204137325286865,1 +[9*]n1cc(C#N)c([14*])n1,-5.204137325286865,1 +[8*]CCC1c2[nH]c3ccccc3c2C[C@H]2C(=O)N([10*])CC(=O)N12,-5.202547073364258,1 +[9*]n1c([14*])nc(O)cc1=O,-5.201123237609863,1 +[9*]n1cnc2nc([14*])sc2c1=O,-5.19717264175415,1 +[14*]c1onc2c1C(=O)c1ccccc1-2,-5.196899890899658,1 +[5*]N1CCOC([13*])C1,-5.192334856305804,7 +[9*]n1nc([14*])nc1S,-5.188922882080078,1 +[14*]c1nc([14*])c2c3c(sc2n1)COC(C)(C)C3,-5.180627346038818,1 +[5*]N1Cc2ccc(S([12*])(=O)=O)cc2C1,-5.170932769775391,1 +[12*]S(=O)(=O)c1cccc(Cl)c1,-5.169493675231934,1 +[13*][C@H]1Cc2c([16*])cccc2CN1,-5.1606011390686035,1 +[4*]C1([15*])CC1,-5.1487274169921875,7 +[16*]c1cc(Cl)c2c(c1)C1(CCCCC1)NC(=O)N2,-5.136587619781494,1 +[5*]NC(=S)N1CCCCCC1,-5.125030517578125,1 +[14*]c1ccc2c(N)c([14*])sc2n1,-5.113422870635986,1 +[16*]c1cccc2onc(C)c12,-5.098909378051758,1 +[14*]c1nc(C)ccc1/C(=N/O)N1CCSCC1,-5.097263336181641,1 +[15*][C@@H]1CNC(=O)C1,-5.095151424407959,2 +[4*]CC(C)(C)CO,-5.090636253356934,2 +[14*]c1ccn2ncc([16*])c2n1,-5.089183807373047,2 +[13*][C@H]1Oc2cc(O)ccc2C(=O)[C@H]1[15*],-5.079651355743408,1 +[1*]C(=O)[C@H]([8*])N,-5.072262128194173,3 +[9*]n1c(=O)oc2ccc(Br)cc2c1=O,-5.063995361328125,1 +[10*]N1C(=O)C2CCCCC2C1=O,-5.063544750213623,1 +[14*]c1cc2cccc([16*])c2cn1,-5.056327819824219,1 +[14*]c1cc2[nH]nc([14*])c2cn1,-5.050189018249512,6 +[1*]C(=O)C(C)(O)CS(=O)(=O)c1cccc([16*])c1,-5.048829555511475,1 +[15*][C@@H]1CCCC[C@@H]1[15*],-5.0376081466674805,2 +[1*]C(=O)[C@@H](N)[C@@H](C)O,-5.036289691925049,1 +[14*]c1nc2cc([16*])ccc2n1C,-5.020293712615967,2 +[5*]N1CCC(=O)N([10*])CC1,-5.014701461791992,5 +[13*]C1Cc2ccccc2C(N)=N1,-5.010104656219482,1 +[5*]N1CCC12CCOCC2,-5.0093302726745605,1 +[9*]n1c([14*])nc2cccc(N)c2c1=O,-5.005943298339844,1 +[16*]c1c(Br)cc(C=O)cc1Br,-5.002473831176758,1 +[13*][C@H]1CCn2cc([N+](=O)[O-])nc2O1,-4.998777866363525,1 +[10*]N1C(=O)[C@H]2CCCC[C@H]2C1=O,-4.976996421813965,1 +[5*]N1C[C@@H]2C[C@H]1CN2[5*],-4.976322174072266,5 +[4*]CCN1N=C(c2ccccc2)CC2=C1CC(C)(C)CC2=O,-4.971556663513184,1 +[16*]c1ccc2c(c1)CN(C)CC2,-4.965648174285889,1 +[1*]C(=O)n1ncc([14*])n1,-4.947221755981445,1 +[5*]N1CCC2(CC1)N=C(c1ccc([16*])cc1)N([10*])C2=O,-4.94645357131958,1 +[16*]c1cncc(C#N)c1,-4.943465232849121,2 +[14*]c1ncc(C)cc1C,-4.935776710510254,1 +[16*]c1ccc2c(c1)C(=O)NC2=O,-4.934441089630127,1 +[14*]c1cc(=O)n2ccccc2n1,-4.922109603881836,1 +[13*][C@H]1C(=O)NC(=O)[C@@H]2CCCN12,-4.919711112976074,1 +[9*]n1nc([14*])c2c1-c1ccccc1C2,-4.917319297790527,1 +[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1,-4.914708137512207,4 +[14*]c1ncc(Cl)cc1[16*],-4.905645370483398,1 +[5*]NC1=NS(=O)(=O)c2ccccc2N1C,-4.902645111083984,1 +[4*][C@H]([8*])CC(=O)O,-4.899009386698405,6 +[14*]c1noc([14*])n1,-4.891204470679874,84 +[4*]C([8*])C([4*])C,-4.888132095336914,1 +[9*]n1c(C)nc2ccccc21,-4.8596014976501465,4 +[13*][C@@H]1COC2(CCCC2)O1,-4.858191013336182,1 +[12*]S(=O)(=O)c1scc([16*])c1[16*],-4.8529863357543945,1 +[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C,-4.833963121686663,7 +[13*]C1OC([13*])C(O)C1O,-4.823005199432373,1 +[5*]NC1=NN(C(C)=O)C([13*])(C)S1,-4.819749355316162,1 +[16*]c1cc2cc(C#CC3CCCCC3)cnc2cc1[16*],-4.818062782287598,1 +[15*]C1(F)CC1,-4.8127875328063965,1 +O=c1[nH]c2ccc(O)c(C3=CCNCC3)c2c2ccsc12,-4.80489444732666,1 +[5*]N1CCc2c(sc([14*])c2[16*])C1,-4.799121856689453,2 +[9*]n1c([14*])cc2c([16*])c([16*])ccc21,-4.796550273895264,1 +[14*]c1nsc2ccccc12,-4.790925025939941,2 +[4*][C@H]([8*])CCCCCC(=O)CC,-4.788374900817871,2 +[12*]S(=O)(=O)CO,-4.786977767944336,1 +[14*]c1cc2c([14*])ncnc2cn1,-4.786977767944336,1 +[16*]c1ccc(=O)n(C)c1,-4.785663604736328,2 +[14*]c1nc(N)nc(N)c1C#N,-4.777903079986572,1 +[9*]n1c([14*])nc2ccc(F)cc2c1=O,-4.777903079986572,1 +[4*]C([8*])C([4*])C([6*])=O,-4.7716145515441895,1 +[4*]C1(C)CCS(=O)(=O)C1,-4.7679643630981445,1 +[15*][C@H]1C[C@@H]1C,-4.758594989776611,1 +[1*]C(=O)C[C@H]([8*])C,-4.757181167602539,2 +[15*][C@H]1CCCC[C@@H]1[15*],-4.754307746887207,2 +[13*]C1CC(=C)C(=O)O1,-4.7528791427612305,1 +[1*]C(=O)CCS(=O)(=O)c1ccc2c(c1)CCN2[5*],-4.739163398742676,2 +[14*]c1ccc(Cl)cn1,-4.733666896820068,8 +[5*]N1CCc2ncnc([14*])c2CC1,-4.717539469401042,3 +[5*]N1CCc2ccccc2C1C#N,-4.710833549499512,1 +[5*]N1c2ccccc2-c2ccccc2C1C([6*])=O,-4.709629535675049,1 +[16*]c1c[nH]c2ncc(Cl)cc12,-4.697463035583496,1 +[5*]N1CC[C@H]2[C@H]1CCN2[5*],-4.690073013305664,1 +[15*][C@@H]1CCC([15*])([15*])C1,-4.689680099487305,2 +[5*]N1CCC2(CC1)COc1cc([16*])ccc12,-4.683576583862305,1 +[16*]c1cc(F)c2c(c1)N(C)C(=O)CO2,-4.670597076416016,1 +[14*]c1nc([14*])c2cccn2n1,-4.664231300354004,1 +[16*]c1ccc2c(c1)[C@@H](O)CCCCCN2C,-4.663806915283203,1 +[1*]C(=O)[C@@H]([8*])[C@H](N)C([1*])=O,-4.663345813751221,1 +[14*]c1nc2nc(C)cc(C)n2n1,-4.662652492523193,4 +[5*]N1C[C@H]([15*])C[C@@H]1[13*],-4.662352561950684,2 +[12*]S(=O)(=O)c1ccc2nc([14*])ccc2c1,-4.659407615661621,2 +[10*]N1C(=O)CC(N(O)c2ccccc2)C1=O,-4.657531261444092,1 +[5*]N1Cc2cc([16*])c3c(c2-c2c(cc([16*])c4c2OCO4)C1)OCO3,-4.653392314910889,1 +[10*]N1C(=O)C([13*])(C)N=C1c1ccc([16*])cc1,-4.648308753967285,1 +[13*][C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H]([15*])C[C@@H]2[15*],-4.643345832824707,1 +[5*]N1CCNC(=O)C1,-4.6408638000488285,5 +[15*][C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C[C@@]4([15*])O,-4.628985404968262,1 +[5*]N1C[C@@H]([15*])[C@H]2OCCC[C@H]21,-4.597521781921387,1 +[9*]n1c(Cl)cnc([14*])c1=O,-4.582364082336426,1 +[14*]c1ncnc2sc3c(c12)CCNC3,-4.56829309463501,1 +[5*]N1CCC2(CC1)C([15*])CC(=O)N2C,-4.564671993255615,1 +[5*]N1CCC[C@H]([15*])[C@@H]1[13*],-4.563551425933838,1 +[14*]c1cc(C)[nH]n1,-4.553046226501465,3 +[14*]c1noc2cc([14*])n(C)c(=O)c12,-4.546926498413086,1 +[8*]CC(CO)CO,-4.545191287994385,1 +[4*]CC([8*])CC,-4.5302205085754395,1 +[9*]n1nnc2c([14*])nc(C)cc21,-4.5302205085754395,1 +[7*]C1OC(=O)N([10*])C1=O,-4.527395725250244,2 +[1*]C(=O)C1=C(C)Nc2ccnn2C1c1ccc(Cl)c(Cl)c1,-4.523965835571289,1 +[5*]N1CCCN(C)CC1,-4.523808479309082,6 +[14*]c1ncc(F)cc1Cl,-4.523454666137695,1 +[14*]c1nnc([14*])o1,-4.5229912651909725,45 +CS(=O)(=O)c1ccc(NNc2cc(=O)[nH]c(=O)[nH]2)cc1,-4.520170211791992,1 +[14*]c1c([16*])c2ccccc2n1O,-4.519222736358643,1 +[14*]c1sc([14*])c2c1CCc1cnsc1-2,-4.5097246170043945,1 +[16*]c1ccc2c(c1[16*])CCCC2,-4.506766319274902,1 +[9*]n1ccc2cc([16*])c([16*])cc21,-4.506563663482666,1 +[5*]N1CCNc2c([16*])cc(C)nc21,-4.5016350746154785,1 +[5*]N1CCC(C#N)CC1,-4.4955854415893555,1 +[16*]c1c(O)c2c(=O)n(C)c(=O)n(C)c2n(C)c1=O,-4.494818687438965,1 +[8*]CC1c2ccc([16*])cc2CCC1[15*],-4.4865312576293945,1 +[9*]n1c(O)nc2ccccc21,-4.4865312576293945,1 +[13*]C1CC(c2ccccc2)=NN1C(=O)CCCC(=O)O,-4.483206272125244,1 +CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2)C1=O,-4.473658561706543,1 +[9*]n1c([14*])nc2c1N1C[C@@H]([13*])N=C1N([10*])C2=O,-4.460551738739014,1 +[15*]C1C(=O)C[C@H]2C[C@H]2C1=O,-4.459939956665039,1 +[16*]c1ccc(S(C)(=O)=O)cc1C,-4.459939956665039,1 +[11*]SC(F)F,-4.459723472595215,2 +[9*]n1s/c(=N/C)nc1[14*],-4.453726768493652,1 +[9*]n1cnc2c(=O)[nH]c(N)nc21,-4.4520134925842285,1 +[16*]c1ccc([16*])c2occc12,-4.450284004211426,1 +[14*]c1cccc2nc(C)cn12,-4.448184967041016,1 +[4*]CC([8*])(C)O,-4.440530776977539,1 +[15*]C1([15*])CCCCC1,-4.439294815063477,2 +[14*]c1cc2ncc(C#N)c(N)n2n1,-4.434340476989746,1 +[9*]n1c(=O)c2nnc(C)n2c2cnc([14*])nc21,-4.431682586669922,1 +[12*]S(=O)(=O)c1cc([14*])n(C)c1,-4.427805582682292,3 +C[C@]12CC=C(c3ccc(O)cc3Cl)C[C@H]1CC[C@@H]2O,-4.424990177154541,1 +[14*]c1noc2cc(F)ccc12,-4.422065734863281,2 +[16*]c1cc([16*])c2ccoc2c1,-4.420995712280273,1 +[12*]S(=O)(=O)c1cc([14*])oc1C,-4.417409420013428,1 +[13*]C1COc2ccccc2O1,-4.402341842651367,4 +[10*]N1CC[C@H]([15*])C1=O,-4.401620483398437,5 +[16*]c1cccc2c([16*])cccc12,-4.388041019439697,1 +[16*]c1cc(F)ccc1S(N)(=O)=O,-4.3731608390808105,1 +[12*]S(=O)(=O)c1ccc(S([12*])(=O)=O)c(F)c1,-4.366551876068115,1 +[14*]c1ncc(Cl)cn1,-4.364335060119629,2 +[16*]c1cc(Cl)ccc1C,-4.3633983612060545,10 +[8*]CCN,-4.358076095581055,3 +[15*][C@@H]1CCCC[C@H]1O,-4.356618881225586,1 +[14*]c1nc(N)c2nc([14*])n(C)c2n1,-4.352941036224365,1 +[8*]CCC(C)O,-4.352941036224365,1 +[12*]S(=O)(=O)c1ccc2c(c1)CCC2,-4.351075649261475,1 +[12*]S(=O)(=O)c1ccc([16*])c(Br)c1,-4.3508453369140625,1 +[16*]c1ccc2nccc([16*])c2c1,-4.346611022949219,9 +[12*]S(=O)(=O)c1c([14*])[nH]c2ccc(Br)cc12,-4.3367085456848145,1 +[15*][C@H]1CN(C)C[C@@H]1[15*],-4.334955215454102,2 +[1*]C(=O)[C@@H]([8*])CC[8*],-4.334225177764893,1 +[13*][C@H]1C[C@@H]([15*])CN1,-4.334225177764893,1 +[4*][C@@H](C[8*])[C@@H]([8*])O,-4.334225177764893,1 +[5*]N1c2ccccc2NC(=O)C1(C)C,-4.33270263671875,1 +[4*]C[C@@H]([4*])CC(=O)O,-4.327309608459473,1 +[14*]c1nc2c(N)cc([16*])cn2n1,-4.324772357940674,1 +[5*]N1CCCCc2ccc([16*])cc21,-4.322454452514648,1 +[16*]c1ccncc1C,-4.321822643280029,1 +[4*][C@]1(C#CC([8*])([8*])O)CN2CCC1CC2,-4.321392059326172,1 +[8*]C([8*])(O)C#C[C@@]1([15*])CN2CCC1CC2,-4.321392059326172,1 +[15*]C1CC=C(c2ccc([16*])cc2)CC1,-4.3196330070495605,1 +[14*]c1ncc(C)c([14*])n1,-4.312914848327637,4 +[7*]CCCC1=CC[C@@H]([15*])[C@]2(C1)C(=O)C(C)=C(OC)C(C)(C)C2=O,-4.306057453155518,1 +[16*]c1cc(Cl)ncc1Cl,-4.302638053894043,2 +[14*]c1nc([14*])c(F)cc1N,-4.29376220703125,1 +[5*]N1C[C@@H](N)[C@H](O)[C@@H](C)C1,-4.29376220703125,1 +[14*]c1cc2c(cn1)OCCO2,-4.293624401092529,1 +[16*]c1cc(F)c2ncc(Cl)c([16*])c2c1,-4.293624401092529,1 +[12*]S(=O)(=O)c1csc([14*])c1,-4.2863945960998535,1 +[9*]n1c([14*])nc2sc3c(c2c1=O)CC([13*])OC3,-4.279523849487305,1 +[10*]N1C(=O)[C@H]2[C@H](ON3[C@@H]2C(=O)N(C)[C@@]32C[C@H](C)CC[C@H]2[15*])C1=O,-4.272049903869629,1 +[13*][C@H]1CCCN1,-4.269450823465983,3 +[9*]n1c([14*])nc(=O)n([9*])c1=O,-4.267762184143066,2 +[5*]N1CCC(N2C(=O)CC(=O)N(C)c3ccccc32)CC1,-4.265537738800049,1 +[9*]n1c([14*])cc2cccc(Cl)c2c1=O,-4.257374286651611,1 +[9*]n1c([14*])nc2sc([14*])cc2c1=O,-4.250532627105713,1 +[14*]c1nc2n(c(=O)c1O)CCOC2(C)C,-4.246647357940674,1 +[4*][C@@H](CO)C(=O)O,-4.241431713104248,1 +[16*]c1ccc2c(c1)CCC(=O)N2,-4.2347636222839355,1 +[14*]c1ncc(Cl)c([14*])n1,-4.234094619750977,10 +[16*]c1c(Cl)ccc(Cl)c1Cl,-4.227212905883789,1 +[16*]c1cc(C)nc2c([16*])cc(F)cc12,-4.227212905883789,1 +[5*]N1CCC(F)(S(=O)(=O)c2ccccc2F)CC1,-4.224905014038086,1 +[1*]C(=O)[C@@H]([4*])CCC(N)=O,-4.224758625030518,1 +[14*]c1nc(Cl)nc2[nH]cnc12,-4.224758625030518,1 +[16*]c1c(O)cc(C)oc1=O,-4.223803520202637,1 +[16*]c1cc([16*])cc(C)c1,-4.222460556030273,5 +[5*]N1CC(=O)N([10*])[C@@H]([13*])C1,-4.218367576599121,2 +[5*]N1CCN([5*])S1(=O)=O,-4.218226909637451,1 +[1*]C(=O)Nn1c([14*])nc2ccccc2c1=O,-4.211822986602783,1 +[15*][C@H]1CCc2ccccc2C1,-4.210677623748779,1 +[5*]N(C)[C@H]1CC(=O)c2ccccc21,-4.210677623748779,1 +[8*]C(CC)(CC)C(=O)O,-4.205066680908203,1 +[5*]N1CC[C@H]([15*])C[C@@H]1[13*],-4.197279930114746,1 +[8*]CC(=C)C,-4.194295406341553,1 +O=c1nc2n(c3c1CCCCC3)CCC2,-4.19404411315918,1 +[12*]S(=O)(=O)c1ccc(C)cc1C,-4.193335056304932,1 +[12*]S(=O)(=O)c1c[nH]cn1,-4.189590930938721,1 +[4*]CC1=C(C(=O)O)N2C(=O)[C@H]([15*])[C@H]2S1,-4.180583953857422,1 +[5*]N1CCCCC12CCc1cccc([16*])c1C2=O,-4.178819179534912,1 +[14*]c1cccc(C(N)=S)n1,-4.176985263824463,1 +[4*]CC#Cc1ccccc1,-4.172001838684082,2 +[14*]c1cnc(N)cn1,-4.168081919352214,3 +[13*]C1COC2(CCCCC2)O1,-4.161198139190674,2 +[14*]c1csc(NNC(C)=O)n1,-4.1603102684021,1 +[16*]c1cc(F)ccc1C#N,-4.157400131225586,2 +[4*]C(CC)(CC)CC,-4.155519962310791,1 +[15*][C@@H]1C=C[C@]23C(=O)C=[N+](C(O)c4cc5c(cc42)OCO5)[C@H]3C1,-4.154369354248047,1 +[14*]c1ccc2[nH]c([14*])nc2n1,-4.154250144958496,1 +[14*]c1ccnn1C,-4.136655535016741,7 +[14*]c1ncccc1Br,-4.124408721923828,1 +[14*]c1nc2c(O)cccc2[nH]1,-4.120237350463867,2 +[13*][C@@H]1CCCO1,-4.120223045349121,3 +[6*]C(=O)CC1(O)C(=O)N(CC)c2ccccc21,-4.1153059005737305,1 +[14*]c1nc2c([16*])cc(Cl)c(C)n2n1,-4.109446048736572,1 +[9*]n1nc([14*])c2c1CCCC2,-4.10652510325114,3 +[5*]N1CCC2(C1)OCCO2,-4.101069450378418,1 +[9*]n1ccc([14*])n1,-4.1003804206848145,16 +[16*]c1ccc(C)cc1C#N,-4.098402976989746,1 +[5*]N1CCO[C@@H]2CN([5*])C[C@@H]2C1,-4.089420318603516,2 +[14*]c1sc2nc(C)cc(C)c2c1N,-4.084776878356934,1 +[14*]c1nc(C)nc2c([14*])n(C)nc12,-4.081560134887695,1 +[1*]C(=O)C([7*])F,-4.075385093688965,1 +[14*]c1noc([14*])c1Cl,-4.07179069519043,1 +[15*][C@H]1C[C@@H](O)C[C@@H](O)C1,-4.07179069519043,1 +[5*]N1CCC([15*])(S(=O)(=O)c2ccc([16*])cc2)CC1,-4.067028999328613,1 +[1*]C(=O)/C(=C\OC)[C@H]1C[C@@H]2c3[nH]c4cccc([16*])c4c3CCN2C[C@H]1[15*],-4.0643391609191895,1 +[5*]N1CCc2ccccc21,-4.05834302035245,11 +[1*]C(=O)[C@@H]([4*])CCCCC[4*],-4.0517354011535645,1 +[5*]N1CCN=C1S[11*],-4.0490617752075195,2 +[4*]CC([8*])C([8*])(O)C(C)C,-4.038064479827881,1 +[9*]n1nc(C)n2c(cc3ccccc32)c1=O,-4.030322551727295,1 +[5*]N1CCc2c([nH]c3ccccc23)C1c1cccc([16*])c1[16*],-4.02935266494751,1 +[16*]c1cccc2ncc(=O)[nH]c12,-4.028822422027588,1 +[4*]CC([4*])[8*],-4.027149836222331,12 +[14*]c1c(C)nc2c([16*])cccn12,-4.0250468254089355,2 +[14*]c1noc2c1CC([15*])CC2,-4.024749279022217,1 +[16*]c1cc(C)ccc1Cl,-4.0215301513671875,1 +[16*]c1cc(Cl)c2c(c1)OCCCO2,-4.020360469818115,2 +[9*]n1c(=O)oc2ccccc21,-4.0103912353515625,5 +[15*][C@@H]1Cc2cccc(N)c2C[C@H]1O,-4.007962226867676,1 +[15*]C1COC1,-4.0001220703125,4 +[15*]C1(N)CCC1,-3.9947099685668945,1 +[7*]C1C(=O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@@H]3C(C)(C)N2C1=O,-3.992610454559326,1 +[15*]C1([15*])CCN(C)CC1,-3.990480899810791,2 +[15*][C@@H]1CCc2c([16*])c3cc(F)c(Cl)cc3n2C1,-3.9825730323791504,1 +[5*]NS(=O)(=O)N1CC1,-3.981886863708496,1 +[14*]c1ccc(O)cn1,-3.981719493865967,1 +[5*]NC1=C(C(=O)O)CCCC1,-3.981719493865967,1 +[9*]n1sc2ccc(O)cc2c1=O,-3.9813995361328125,1 +[14*]c1noc2ccc(F)cc12,-3.9790196418762207,1 +[8*]C[C@@H](O)CO,-3.9693470001220703,2 +[14*]c1cc(C)n[nH]1,-3.9693057537078857,2 +[15*][C@H]1C(=C)C(=O)O[C@@H]1C1=C(C)[C@@H](O)CC1=O,-3.961212158203125,1 +[14*]c1c([16*])cnc2cc(Cl)nn12,-3.9592819213867188,1 +[16*]c1cc([16*])c2cn[nH]c2c1,-3.9568190574645996,1 +[14*]c1cc([16*])c(N)s1,-3.9559154510498047,1 +[14*]c1cc([16*])c([16*])c(C)n1,-3.9352731704711914,1 +[16*]c1cccc2c1C=[N+](c1cccc(I)c1)CC2,-3.9333720207214355,1 +[8*]C(C)O,-3.9251251220703125,5 +[16*]c1cc([16*])c([16*])c(C)c1,-3.921923875808716,2 +[16*]c1ccc(S(C)(=O)=O)cc1[16*],-3.918135643005371,1 +[16*]c1cc2c(cc1[16*])CNC2,-3.916754722595215,1 +[16*]c1ccn2ncc([16*])c2c1,-3.916754722595215,1 +[14*]c1ncc2ccccc2n1,-3.908135414123535,1 +[4*]C([8*])CCC(C)C,-3.8970627784729004,1 +[16*]c1cc(F)c([16*])cc1F,-3.8957724571228027,2 +[5*]N1CCc2sc([14*])cc2C1,-3.891735076904297,1 +[1*]C(=O)CS(C)(=O)=O,-3.8862489064534507,3 +[16*]c1cc(F)ccc1O,-3.8845763206481934,2 +[15*][C@H]1Cc2ccc([16*])cc2C1,-3.8827619552612305,1 +[10*]N1C[C@H](C)[C@@H]([13*])Oc2ccc([16*])cc2C1=O,-3.878519296646118,2 +[16*]c1cccc(C(=C)C)c1,-3.878052234649658,2 +[9*]n1c(=O)cc([16*])c2c(C)nn(C)c21,-3.876889228820801,1 +[1*]C(=O)C1c2ccccc2C(=O)N1[10*],-3.867262363433838,1 +[14*]c1cn2ccnc2c([14*])n1,-3.861233393351237,3 +[14*]c1ncnc2[nH]cnc12,-3.8604647318522134,6 +[12*]S(=O)(=O)c1c([16*])csc1[14*],-3.848001480102539,1 +[16*]c1cc2cc(Cl)ccc2n2c(C)nnc12,-3.84713077545166,1 +[14*]c1nc2cc[nH]c(=O)c2c2cc(F)ccc12,-3.8447980880737305,1 +[4*]CC(C)(C)CN,-3.8447980880737305,1 +[14*]c1nc(C)cc(=O)[nH]1,-3.836242198944092,1 +[9*]n1nc([14*])cc1N,-3.836242198944092,1 +[8*]CCS(=O)(=O)[C@H]1CC[C@@H]([15*])[C@@H]1[15*],-3.832488536834717,1 +[14*]c1nc2ccc(C)cc2[nH]1,-3.827678918838501,2 +[10*]N1C(=O)c2cc(C)nc([14*])c2C1=O,-3.8251051902770996,1 +[15*][C@@H]1CCOC[C@@H]1N,-3.814918041229248,1 +[9*]n1ccc2c([16*])cccc21,-3.814918041229248,1 +[4*]CCC([8*])Cl,-3.813058853149414,1 +[1*]C(=O)C(=O)N1N=C(CCC)CC1([13*])O,-3.8101882934570312,1 +Cc1nc2sc(S(N)(=O)=O)nn2c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1,-3.8076376914978027,1 +[14*]c1cc([16*])c([16*])c(=O)o1,-3.806199073791504,1 +[9*]n1c(=O)c2[nH]c([14*])nc2n(C)c1=O,-3.8030571937561035,1 +[1*]C(=O)C([4*])CCCC,-3.7907259464263916,2 +[10*]N1C(=O)Cc2cc([16*])c([16*])cc2C1c1ccc(Cl)cc1,-3.7901246547698975,2 +[3*]OCP(=O)(O)O[3*],-3.7792515754699707,1 +[9*]n1cnc2c(O)nc(N)nc21,-3.7792515754699707,1 +[14*]c1ncc([16*])cc1[16*],-3.7765947229721966,17 +O=c1ccc2cc(Br)cc([N+](=O)[O-])c2[nH]1,-3.7751893997192383,1 +[15*][C@H]1CC12CCN(C)CC2,-3.7698941230773926,1 +[14*]c1nccc2nc(N)nn12,-3.768418312072754,1 +[6*]C(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21,-3.755084991455078,1 +CCC(C)[C@@H](N)C(=O)N1N=CCC1C#N,-3.7457194328308105,1 +[5*]N1CC(C)CC(C)C1,-3.7263015111287436,6 +[12*]S(=O)(=O)c1ccccc1F,-3.7240918477376304,9 +[5*]N1CCC2(CC1)OC([13*])Cc1ccccc12,-3.72123384475708,1 +[14*]c1nn2c([14*])nnc2c2c1C1CCC2CC1,-3.7205066680908203,1 +[9*]n1c(=O)c2cc3c(cc2n([9*])c1=O)OCO3,-3.716141700744629,1 +[5*]N1CCCc2c([14*])noc21,-3.7123842239379883,1 +[5*]N1CCN(C[8*])CC1,-3.707669734954834,1 +[14*]c1nc(N)ns1,-3.7031426429748535,1 +[6*]C(=O)CC1(O)C(=O)N(CCCC#N)c2ccccc21,-3.702681064605713,1 +[14*]c1nn2c(C)cc(C)nc2c1[16*],-3.7011260986328125,1 +[15*][C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C,-3.695600986480713,1 +[14*]c1cc(=O)n2nc([14*])c(C#N)c2[nH]1,-3.691498279571533,1 +[16*]c1c(F)cc(Cl)cc1F,-3.691498279571533,1 +[16*]c1ccc([16*])c2[nH]ccc12,-3.6868896484375,1 +[5*]N1CCNC(C)(C)C1,-3.6868896484375,1 +[1*]C(=O)C([4*])CC(C)C,-3.6855882008870444,3 +[14*]c1cc(O)c([16*])c(=O)o1,-3.6831440925598145,1 +[16*]c1cccc(C(N)=S)c1,-3.6745691299438477,1 +[8*]CCS(C)(=O)=O,-3.6733744939168296,3 +[12*]S(=O)(=O)c1cccc(C#N)c1,-3.670491933822632,2 +[12*]S(=O)(=O)c1cc(C2=CCOCC2)cnc1[14*],-3.6697263717651367,1 +[14*]c1nc2cc([16*])ccc2o1,-3.668716777454723,11 +[14*]c1cnccn1,-3.6672410510835194,21 +[16*]c1ccc(C#N)c(F)c1,-3.6667068004608154,2 +[12*]S(=O)(=O)c1nnc([14*])s1,-3.6653785705566406,5 +[4*]CC(F)F,-3.6547698974609375,5 +[16*]c1ccc(S(C)=O)cc1,-3.6535749435424805,1 +[5*]N1Cc2cccc([16*])c2C1,-3.6517934799194336,1 +[5*]N1CCc2cc(S([12*])(=O)=O)ccc21,-3.64993953704834,3 +[16*]c1cccc(S(N)(=O)=O)c1,-3.6499252319335938,5 +[9*]n1cc([16*])c(=O)c2c(N)nc([14*])nc21,-3.6466588973999023,1 +[4*]CC1CN([5*])Cc2cnn([9*])c21,-3.640681505203247,2 +Cc1ccc2c(c1)Oc1ccc(C#N)cc1C(=O)N2C,-3.638056755065918,1 +[13*]C1(C)CC([15*])C(=O)O1,-3.63203763961792,1 +[16*]c1ccc(C(=S)N2CCOCC2)cc1,-3.6318345069885254,1 +[9*]n1c(C)nc2c([14*])nc([14*])nc21,-3.6262001991271973,1 +[14*]c1nc2cccnc2[nH]1,-3.6233882904052734,1 +[16*]c1c(C)nn(C)c(=O)c1[16*],-3.6201815605163574,1 +[9*]n1nc([14*])n2cccc2c1=O,-3.6196417808532715,1 +[12*]S(=O)(=O)c1ccc2c([14*])ncnc2c1,-3.6182327270507812,1 +[16*]c1cc(O)cc(O)c1[16*],-3.6171538829803467,2 +[5*]N1CC[C@H](O)C1,-3.615678151448568,3 +[5*]N/C=C/c1nc2ccccc2s1,-3.6132373809814453,1 +[12*]S(=O)(=O)/C=C/c1ccc(C#N)cc1,-3.6131625175476074,1 +[16*]c1ccc(F)cc1S(N)(=O)=O,-3.6131625175476074,1 +[14*]c1[nH]c2ccc([16*])cc2c1C,-3.611187696456909,2 +[14*]c1cc(=O)c2cc(C)ccc2o1,-3.6108646392822266,1 +[10*]N1C(=O)c2n[nH]c([14*])c2C1c1ccccc1[16*],-3.6091339588165283,2 +[4*]C(C)C(C)C,-3.60758113861084,1 +[14*]c1cc2c([16*])cccc2[nH]1,-3.6063191890716553,2 +[14*]c1nccnc1[14*],-3.606114387512207,4 +[14*]c1[nH]c2ccc(Cl)cc2c1[16*],-3.6027385711669924,5 +[14*]c1nc2ccc([16*])cc2s1,-3.5902898451861214,17 +[12*]S(=O)(=O)c1sc([14*])cc1[16*],-3.5902792612711587,3 +[16*]c1cccc(F)c1C#N,-3.5826826095581055,1 +[10*]N1N=C(c2ccc([16*])c([16*])c2)C2CCCCC2C1=O,-3.5820250511169434,1 +[16*]c1ccc2c(c1[16*])C=CC(C)(C)O2,-3.5791616439819336,1 +[4*]C([8*])CN,-3.577678680419922,1 +[4*]C([8*])CCC,-3.574615001678467,2 +[4*][C@H](C)C(N)=O,-3.5688600540161133,1 +[15*][C@@H]1CNC[C@H]1[15*],-3.5668888092041016,1 +[14*]c1cc(=O)c2cc([16*])ccc2o1,-3.56485652923584,2 +[5*]N1C[C@@H]2C[C@H]1CN2,-3.560361385345459,2 +[5*]N1C2=NCCCN2c2cc(C)c(C)cc21,-3.55670166015625,1 +[14*]c1nc(=O)n2cc(C)ccc2n1,-3.548844575881958,1 +[14*]c1nc(C)c(C)[nH]1,-3.545903205871582,1 +[10*]N1C(=O)SC[C@H]1[13*],-3.543741226196289,1 +[10*]N1CC([15*])CCC1=O,-3.5400681495666504,4 +[5*]N/C(=N\O)c1ccc(C)nc1[14*],-3.5374523798624673,3 +[9*]n1cc([16*])c(=O)c([16*])c1C,-3.5373520851135254,2 +[5*]N1Cc2ccncc2C1,-3.535282516479492,5 +[14*]c1cncc([14*])n1,-3.533803939819336,8 +[9*]n1cnc2c(C#C)n(C)nc2c1=O,-3.5324630737304688,1 +[3*]O/N=C1\CN2CC[C@@H]1C2,-3.5292654037475586,1 +[4*]CC#Cc1cccc([16*])c1,-3.5292654037475586,1 +[14*]c1nc(C)ccc1C#N,-3.5241761207580566,1 +[4*]CC(O)C(F)(F)F,-3.5186023712158203,2 +[5*]N1c2cccc([16*])c2CCC1[13*],-3.5186023712158203,2 +[14*]c1nc2c([16*])c([14*])nc(C)n2n1,-3.5167198181152344,1 +[14*]c1nc2c(c(=O)[nH]1)CCCC2,-3.510437250137329,1 +[5*]N1CCC2(CC1)C(=O)N(CCO)c1ccccc12,-3.510437250137329,1 +[14*]c1nc2c([nH]1)C(C)(C)Oc1cc([16*])ccc1-2,-3.5039734840393066,1 +[4*]C(C)CC,-3.4976337432861326,10 +[5*]N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1,-3.492161273956299,1 +[14*]c1nc2c(s1)CN(C)CC2,-3.49123477935791,4 +[14*]c1nnc(C)o1,-3.4806109837123325,7 +[14*]c1nc([14*])c2c(n1)CCN(C)CC2,-3.4781785011291504,1 +[15*][C@H]1CCCNC1=O,-3.4712018966674805,1 +[5*]N1C[C@@H]([13*])O[C@@H]([13*])C1,-3.469838857650757,2 +[5*]N1C[C@H]([15*])[C@@H]([15*])[C@@H]1[13*],-3.4690043926239014,1 +[15*][C@H]1CCOC1,-3.468280247279576,7 +[5*]N1CCc2ccccc2C1,-3.4618030548095704,10 +[16*]c1ccnc2[nH]ccc12,-3.4572556813557944,6 +[9*]n1[nH]c(=O)c2ccccc21,-3.4529812335968018,1 +[16*]c1ccc(C#CC(=O)O)cc1,-3.450639247894287,1 +CN1CCc2cc(Cl)c(O)cc2C(c2ccc(I)cc2)C1,-3.4421191215515137,1 +[12*]S(=O)(=O)c1cccc(Br)c1,-3.440530300140381,2 +[10*]N1Cc2cc([14*])sc2C1=O,-3.4399771690368652,1 +[8*]C[C@@]([8*])(O)[C@H]([8*])C,-3.4399771690368652,1 +[14*]c1nc2c(Cl)cccc2o1,-3.436950922012329,1 +[4*]C([8*])(F)F,-3.436950922012329,1 +[9*]n1c([14*])nc2cc(C)ccc21,-3.4366607666015625,2 +[14*]c1cc2c([14*])nccn2n1,-3.433492660522461,1 +[13*][C@H]1CCCO1,-3.4326093196868896,4 +[5*]N1CCc2cc(O)ccc2[C@@]1(C)c1ccc([16*])cc1,-3.4319400787353516,1 +[16*]c1ccc(Cl)cc1C#N,-3.4275431632995605,2 +[13*][C@@H]1C[C@@H](O)CN1C,-3.4269771575927734,1 +[5*]N1CCc2nnc([14*])n2CC1,-3.4269771575927734,1 +[14*]c1nc2ccc(F)cc2c([16*])c1[16*],-3.4265213012695312,1 +[16*]c1ccc2[nH]c(I)c([16*])c2c1,-3.407721996307373,1 +[10*]N1C(=O)C(c2ccc([16*])c([16*])c2)=C(c2ccc([16*])c([16*])c2)C1=O,-3.397096633911133,1 +[12*]S(=O)(=O)c1ccnc(C)c1,-3.396186351776123,1 +[14*]c1cc2cc(C)ccc2[nH]1,-3.396186351776123,1 +[14*]c1cc2c(s1)-c1c(C)cccc1OC2,-3.3941755294799805,2 +[11*]SC1=Nc2ccccc2C2=NC([13*])C(=O)N12,-3.387868881225586,1 +[16*]c1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,-3.387197971343994,1 +[14*]c1nnco1,-3.38637113571167,2 +[5*]N1CCc2[nH]nc([14*])c2C1,-3.383791923522949,2 +[8*]CN1C(=O)C2(SCC(=O)N2[10*])c2ccccc21,-3.380949020385742,1 +[12*]S(=O)(=O)c1ccc2c(c1)OCCO2,-3.3737529118855796,6 +O=C1Nc2c(Br)cccc2C1(c1ccccc1)c1ccccc1,-3.3731508255004883,1 +[6*]C(=O)NNC[8*],-3.372469902038574,1 +[9*]n1c(C)nc2c(C#N)c3n(c2c1=O)CCCC3,-3.3718576431274414,1 +[5*]N1CCO[C@@H]2c3cc([16*])ccc3OC[C@H]21,-3.368006706237793,1 +[12*]S(=O)(=O)c1ccc2nc(N)nc(N)c2c1,-3.3621020317077637,1 +[5*]N1CCN2CCC1CC2,-3.3551185131073,1 +[5*]N1c2ccccc2NC(=O)C1([13*])C#CC1CC1,-3.349747657775879,1 +[9*]n1nc(C)c2c(C)c([16*])cnc21,-3.3432059288024902,1 +[1*]C(=O)C1=C(C)N([5*])C(=S)NC1[13*],-3.338131904602051,2 +[9*]n1nc(C)cc1C,-3.3340293884277346,15 +[10*]N1Cc2cccc(Cl)c2C1=O,-3.331064224243164,1 +[5*]N1CCCN([5*])CC1,-3.326231736403245,13 +[16*]c1cc(Cl)cc2c1OCCC21CC1,-3.3244266510009766,1 +[8*]CC1=NCCN1,-3.3244266510009766,1 +[16*]c1ccc2c(cnn2C)c1,-3.322415033976237,3 +[13*]C1CC(c2ccc(Br)s2)=NN1,-3.322188377380371,1 +[16*]c1cc2ccc(C)cc2nc1Cl,-3.322188377380371,1 +[14*]c1nccc(C)n1,-3.315584182739258,6 +[8*]CCC(C)=O,-3.3150241374969482,2 +[13*][C@H]1C[C@@H]2CCN1C[C@@H]2[15*],-3.313298225402832,3 +[1*]C(=O)[C@H]([8*])[C@H](CC)C(=O)NO,-3.3002171516418457,1 +[15*]C1CCC2CCCC1C2[15*],-3.2962193489074707,1 +[14*]c1nc2cc(Cl)ccc2c(=O)[nH]1,-3.296140670776367,1 +[10*]N1C(=O)[C@@H]([13*])NC(=O)[C@H]1[13*],-3.2942380905151367,1 +[14*]c1n[nH]c([14*])c1[16*],-3.290337244669596,3 +[14*]c1nc2cc(C)cc(C)c2o1,-3.2894083658854165,3 +[1*]C(=O)CO,-3.2878947257995605,2 +[10*]N1C(=O)C2(CCCC2)N=C1CCCC,-3.2876455783843994,1 +[1*]C(=O)CC(C)(C)O,-3.279677391052246,1 +[14*]c1nnc([14*])c2[nH]cnc12,-3.2754435539245605,1 +[5*]N1CC2(CC(c3ccc([16*])cc3)=NO2)C1,-3.2688636779785156,1 +[16*]c1ccc2[nH]c(=O)c3c(c2c1)NCCC3,-3.263603687286377,1 +[13*][C@@H]1C[C@H]([15*])CCN1,-3.2594456672668457,1 +[9*]n1nc2ccc([14*])nn2c1=O,-3.2569191455841064,2 +[9*]n1nc([14*])c2c(N)ncnc21,-3.2532431284586587,9 +[14*]c1nsnc1[14*],-3.2404563426971436,1 +[3*]ONC(=O)C[8*],-3.232588768005371,1 +[14*]c1sc2c(c1[16*])CC(C)(C)OC2,-3.2299375534057617,1 +[9*]n1ccc2ncccc21,-3.2212975025177,1 +[5*]N1C[C@@H]([15*])[C@H]([15*])C1,-3.218585423060826,7 +[4*]CC1=C2/C(=C/[C@]3(C)CC[C@@](O)(O3)[C@](C)(O)C[C@@H]2O)OC1=O,-3.2124156951904297,1 +[9*]n1c(=O)cc([16*])c2ccccc21,-3.2047483921051025,2 +[10*]N1C[C@@H](C)Oc2ncnc(N)c2C1=O,-3.203061103820801,1 +[10*]N1C(=O)NC2(CCCc3ccccc32)C1=O,-3.2027387619018555,2 +[16*]c1ccc([16*])c(S(N)(=O)=O)c1,-3.1942081451416016,1 +[14*]c1ccc2ncccc2n1,-3.1927685737609863,1 +[16*]c1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc([16*])cc(F)c1O2,-3.1862473487854004,1 +[13*][C@@H]1CNCCO1,-3.1736109256744385,4 +Cc1ccc2c(c1)C1CN(C)CCC1N2C(S)=Nc1ccc(Cl)cc1Cl,-3.1724495887756348,1 +[10*]N1C(=O)c2ccc(Cl)cc2C12CC(=O)NC2=O,-3.1673545837402344,1 +[14*]c1cc(C)nc2ncnn12,-3.1663081645965576,1 +[14*]c1ccc2nnc([14*])n2n1,-3.163386344909668,5 +[16*]c1c(C)nc2c(c1[16*])C(=O)NC2,-3.1612701416015625,1 +[5*]NC(=N)NC(=N)N([5*])[5*],-3.1607413291931152,1 +[8*]C([8*])N,-3.1596603393554688,2 +[14*]c1nc2c([16*])cc([16*])cc2s1,-3.1589107513427734,1 +[16*]c1cccc2occ(/C=N/O)c(=O)c12,-3.158402919769287,1 +[14*]c1ccc(S(C)(=O)=O)cn1,-3.1565685272216797,1 +[13*][C@H]1COc2ccccc2O1,-3.153965473175049,1 +[4*]C([8*])CCCC,-3.1460561752319336,1 +[14*]c1ncnc([14*])c1O,-3.142650286356608,3 +[5*]N1CCc2c([16*])cccc2C1,-3.141493797302246,3 +[1*]C(=O)CS(=O)(=O)c1ccc2c(c1)S(=O)(=O)N=C(C)N2,-3.140742301940918,1 +[14*]c1n[nH]c([14*])n1,-3.1406837463378907,10 +[14*]c1cc(C)ncn1,-3.1379928588867188,1 +[13*][C@H]1OC(=O)NC1=O,-3.1331417560577393,1 +[14*]c1c(C)nc2cc(C)ccn12,-3.1326584815979004,1 +[15*][C@@H]1CC[C@H]2[C@@]([15*])(C)[C@H](C)[C@@H]([15*])C[C@@]2(C)[C@@]1(C)O,-3.130763530731201,1 +[9*]n1c([14*])nc2c(cnn2[9*])c1=O,-3.1281846364339194,3 +[15*][C@H]1[C@@H]([15*])C[C@H]2CC[C@@H]1N2C,-3.122960090637207,1 +[14*]c1cc(=O)c2c(O)cc([16*])cc2o1,-3.122607707977295,4 +[15*]C1CCc2ccc3[nH]cc([16*])c3c2C1,-3.1187777519226074,1 +[6*]C(=O)C(F)(F)F,-3.1187777519226074,1 +[16*]c1ccc2c(c1)-c1nnnn1C2,-3.1176416873931885,1 +[9*]n1cncn1,-3.1143257834694604,22 +[5*]N1CCc2cc([16*])ccc21,-3.111835241317749,4 +[5*]N1CC([15*])C1,-3.096302717159956,39 +[3*]OC1=C(C)C(=O)SC1C,-3.0857858657836914,1 +[4*]C([8*])(C)CO,-3.079998731613159,2 +[5*]N1C[C@H]2CN([5*])C[C@H]2C1,-3.078113079071045,4 +[8*]C([8*])C#CC,-3.0740127563476562,1 +[14*]c1ncnc2c1C(c1cccc(O)c1)c1ccc3ccccc3c1O2,-3.0700178146362305,1 +[14*]c1ccc2nc([14*])c(C)n2n1,-3.068448543548584,1 +[16*]c1ccc(C2=C(c3ccc(F)cc3)C(=O)NC2=O)cc1,-3.0631511211395264,1 +[12*]S(=O)(=O)c1cnccc1[16*],-3.0597424507141113,2 +[14*]c1ncc(Br)c([14*])n1,-3.0432300567626953,3 +[4*][C@@H]([8*])CO,-3.0428829193115234,2 +[16*]c1coc2c([16*])cccc12,-3.0404956340789795,1 +[5*]N1CCC([15*])(C#N)CC1,-3.0401358604431152,2 +[5*]N1CCO[C@H]2[C@H]([15*])CC[C@@H]21,-3.0312649408976235,3 +[10*]N1Cc2nc([14*])c([16*])cc2C1=O,-3.0216894149780273,1 +[14*]c1ncc(S(=O)(=O)c2cc([16*])cc([16*])c2)s1,-3.0178616046905518,1 +[14*]c1cscn1,-3.014068094889323,15 +[10*]N1CCc2c(c(O)c(=O)n3c2C(=O)N[C@@]32CC[C@@H]3C[C@@H]32)C1=O,-3.0057435035705566,1 +[16*]c1cccc2c(O)cc(C)nc12,-3.001255750656128,1 +[12*]S(=O)(=O)c1ccccc1Cl,-3.0002777099609377,5 +[14*]c1cnco1,-2.9981720447540283,4 +[5*]N1CCc2c([16*])cncc2C1,-2.9942727088928223,1 +Cc1c2c(nc3nc4ccccc4n13)CCCC2=O,-2.989574670791626,1 +[13*][C@@H]1CCCN1,-2.9811994552612306,5 +[5*]NC(=N)c1cccc([16*])c1,-2.980581760406494,1 +[9*]n1nc([14*])nc1[14*],-2.9683799743652344,8 +[5*]N1C[C@H](S(=O)(=O)c2ccc([16*])cn2)C[C@H]1[13*],-2.9682750701904297,1 +[14*]c1oc(C)nc1C,-2.9672021865844727,1 +[16*]c1ccc2cncc([16*])c2c1,-2.9628396034240723,1 +[9*]n1nc([14*])c(C)cc1=O,-2.9426627159118652,1 +[4*]CCN=[N+]=[N-],-2.940127372741699,1 +[14*]c1nc2nc(C)ccc2s1,-2.9370617866516113,1 +[12*]S(=O)(=O)c1cccc2ncccc12,-2.9368085861206055,1 +[16*]c1ccc2[nH]c(=O)ccc2c1,-2.9321889877319336,1 +[4*]C(C)(C)C[7*],-2.9269723892211914,1 +[14*]c1ccn(C)n1,-2.9247426986694336,12 +[14*]c1nc2c(c(=O)[nH]1)COC2,-2.919456958770752,1 +[8*]C([8*])CC(C)=O,-2.9182798862457275,1 +[14*]c1nc2cccc([N+](=O)[O-])c2[nH]1,-2.9177379608154297,1 +[16*]c1ccc(Cl)c(C)c1,-2.9127769470214844,5 +[13*][C@@H]1CC([15*])[C@H](O)CO1,-2.9102067947387695,1 +[5*]N1CCc2c([14*])nc([14*])nc21,-2.907874584197998,4 +[15*]C1(O)CCCCCC1,-2.896700859069824,1 +[16*]c1cc(Cl)ccc1O,-2.887450408935547,5 +[5*]N1CC[C@@H]([15*])C[C@H]1C,-2.8864541053771973,1 +[14*]c1nc[nH]c1[14*],-2.8811302185058594,2 +[12*]S(=O)(=O)c1ccc([16*])c([16*])c1,-2.8640098571777344,14 +[14*]c1nc2occn2c1[14*],-2.858504295349121,1 +[5*]N(C)[C@H]1CCCc2cccnc21,-2.858297824859619,2 +[16*]c1ccc(C(=N)N)cc1Cl,-2.8513269424438477,1 +CC1(C)C=Cc2c(ccc3c4c([nH]c23)C(C)(C)[C@H]2C[C@@]35CCCN3C(=O)[C@]2(C4)NC5=O)O1,-2.8493618965148926,1 +[10*]N1C(=O)N([10*])C(C)(C)C1=O,-2.8446871439615884,3 +[14*]c1ncnc2c1ccn2C,-2.8427209854125977,2 +[5*]NC(=S)c1c2n(c(=O)c3ccccc13)CCN2,-2.8426156044006348,1 +[16*]c1cc2c(cc1[16*])SCC(=O)N2,-2.8396763801574707,1 +[9*]n1cc2c(n1)CCC([15*])C2,-2.8396763801574707,1 +[14*]c1nc2cc([16*])ccc2n2cccc12,-2.835420608520508,1 +[9*]n1c(=O)oc2ccc(Cl)cc2c1=O,-2.83164119720459,1 +[16*]c1ccc2c(c1)CC(=O)N2,-2.8294239044189453,1 +[13*]C1COC2(C=CC(=O)C=C2)O1,-2.825176239013672,1 +[9*]n1nc(C)c([16*])c1C,-2.824465664950284,11 +[14*]c1nc2ccc(Br)cn2c1[14*],-2.8210625648498535,1 +[15*]C1(S(=O)(=O)c2ccc([16*])cc2)CCOCC1,-2.8192920684814453,2 +[16*]c1cc(C2NCC(c3ccc(Cl)cc3Cl)c3c2[nH]c2ccccc32)cc([16*])c1[16*],-2.8128607273101807,1 +[4*]C(C)CCCCC,-2.803973436355591,2 +[10*]N1Cc2cnc3c(c2N(C)C1=O)C1(CCN(C)CC1)C(=O)N3,-2.802356719970703,1 +[16*]c1cc([16*])c(F)c([16*])c1F,-2.802356719970703,1 +[9*]n1c([14*])cc2cccc(C)c2c1=O,-2.797726313273112,3 +[4*]C[C@@H](O)CO,-2.7976861000061035,1 +[16*]c1ccc(Cl)c(O)c1,-2.7957398891448975,2 +[14*]c1cnc2ccccn12,-2.782646894454956,2 +[1*]C(=O)C1=C(C)NC(=O)NC1[13*],-2.7810537338256838,5 +[14*]c1cc(C)nc(N)n1,-2.77569580078125,2 +[4*]CC([8*])C[8*],-2.7678396701812744,2 +[9*]n1ccnc1[14*],-2.767521381378174,16 +[1*]C(=O)C([4*])C(C)C,-2.7511455535888674,5 +[15*]C1CC(=O)NC(C)=C1C(C)=O,-2.7505221366882324,1 +[15*]C1COc2cccc([16*])c2C1,-2.7436671257019043,1 +[16*]c1c(C)cc(O)c([16*])c1[16*],-2.7414000034332275,1 +[14*]c1nn[nH]c1[14*],-2.7406256198883057,1 +[8*]CC1CCCc2cc(F)ccc21,-2.7406256198883057,1 +[8*]CC1C(=O)Nc2ccccc21,-2.7394065856933594,1 +[9*]n1cc([16*])c(C)n1,-2.737779378890991,2 +[10*]N1C(=O)[C@H](Cl)C[C@H]1[13*],-2.7298035621643066,2 +[9*]n1[nH]c([14*])cc1=O,-2.723853349685669,2 +[12*]S(=O)(=O)c1cc(Cl)ccc1[16*],-2.718881130218506,2 +[12*]S(=O)(=O)c1cccnc1,-2.71641206741333,4 +[16*]c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1,-2.7158799171447754,1 +[14*]c1noc2c(Cl)c([16*])ccc12,-2.7127604484558105,2 +[14*]c1nc2cc(Cl)c(Cl)cc2[nH]1,-2.7099497318267822,1 +[15*][C@@H]1CC[C@]2([15*])C[C@@H]2C1,-2.7099497318267822,1 +[12*]S(=O)(=O)c1ccccc1C#N,-2.7079148292541504,1 +[14*]c1nc([14*])c2cc([16*])ccc2n1,-2.70485258102417,4 +[16*]c1cc([16*])c2c(c1)-c1nc3cnc4ccccc4c3c(C)c1CO2,-2.7045037746429443,1 +[13*][C@H]1OC(O)[C@H]([15*])[C@@H](O)[C@@H]1O,-2.6975836753845215,2 +[13*]C1([13*])ON=C2C=C(c3ccc([16*])c([16*])c3)OCCN21,-2.6895408630371094,1 +[15*]C1([15*])CCC1,-2.685146967569987,9 +[9*]n1nc([14*])c2cc(F)ccc21,-2.678056001663208,2 +[14*]c1cc(C)ccn1,-2.6754177638462613,7 +[16*]c1c(S(=O)(=O)c2ccc(C)c(F)c2)cnc2ccc(C)cc12,-2.6669135093688965,1 +CN1C(=O)Nc2cc3c(cc2C12NC(=O)NC2=O)OCO3,-2.6618480682373047,1 +[10*]N1C(=O)NC(=O)C2(Cc3cc(C)ccc3N(C)C2)C1=O,-2.6567001342773438,1 +[9*]n1nnc2c([14*])nccc21,-2.6556074619293213,1 +[5*]N1CCC2=CC(=O)CCC2([15*])C1,-2.6506810188293457,1 +[16*]c1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2,-2.6494784355163574,1 +[9*]n1cccc1,-2.6435075759887696,10 +[16*]c1ccc2[nH]nc(S(=O)(=O)c3ccc(Cl)cc3)c2c1,-2.6350412368774414,1 +Cc1ccc(C2=NN=C(c3ccccc3)c3ncccc3N2)cc1,-2.6347837448120117,1 +[14*]c1ncn2c1CN(C)C(=O)c1cc([16*])ccc1-2,-2.6337122917175293,1 +[9*]n1c(=O)cc(C)c2cnc([14*])nc21,-2.6297693252563477,1 +[8*]CCS([12*])(=O)=O,-2.6284435272216795,5 +[9*]n1c(Br)nc2cc(Cl)c(Cl)cc21,-2.6283721923828125,1 +[5*]N1CCCCC1C,-2.6256790161132812,7 +[16*]c1cc2c(c3c1ccn3C)C1CCC2O1,-2.622027635574341,1 +[5*]NC1=NC([13*])CN1,-2.6215591430664062,1 +[9*]n1nc([14*])nc([14*])c1=O,-2.6213748455047607,1 +[5*]NC1CC(C)(C)Cc2c1cnn2[9*],-2.62042236328125,1 +[15*][C@H]1CC[C@H](O)[C@@H](F)C1,-2.6071269512176514,1 +[16*]c1cc(F)cc(I)c1,-2.6071269512176514,1 +[12*]S(=O)(=O)c1cc(Br)ccc1[16*],-2.6050400733947754,1 +[15*]C1CC2CCCC(C1)C2=O,-2.6047539710998535,1 +[5*]N1CCC2(CC1)CCN(C1=C(C)C(=O)OC1)C2=O,-2.5876102447509766,2 +[16*]c1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,-2.5859618186950684,1 +[16*]c1cncc(Cl)c1,-2.5843626658121743,3 +[1*]C(=O)CC([8*])CC[8*],-2.581728935241699,1 +[5*]NC1=NCC(C)S1,-2.5815296173095703,1 +[14*]c1cc2c([16*])cncc2s1,-2.573077440261841,1 +[5*]N[C@@H]1c2cccc(C)c2C[C@H]1[15*],-2.566361904144287,1 +[16*]c1c[nH]c2cnccc12,-2.5659914016723633,1 +[5*]N1CCC2(CC1)CN([5*])Cc1ccccc1O2,-2.5659914016723633,1 +[15*][C@H]1C(C)(C)[C@H]([15*])C1(C)C,-2.536961555480957,1 +[5*]N1CCC2(CC1)CC([15*])C2,-2.536961555480957,1 +[9*]n1nnc2ccc([16*])cc2c1=O,-2.536961555480957,1 +[14*]c1nc2cc(F)ccc2s1,-2.5265278816223145,1 +[8*]CC(O)CO,-2.5265278816223145,1 +[9*]n1c([14*])cc2cc(Cl)ccc21,-2.5261528491973877,1 +[16*]c1ccc2nc[nH]c2c1,-2.518688440322876,4 +[14*]c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2nc[nH]c2C)[nH]c1=O,-2.5185399055480957,1 +[15*]C1CC2CCC1N2,-2.516368865966797,1 +[13*][C@@H]1C=CC(=O)[C@@H]([13*])O1,-2.515132427215576,1 +[14*]c1nnc2n1N=C(c1ccc([16*])cc1)C(C)S2,-2.5119524002075195,1 +[5*]N1CCN([5*])[C@H]([13*])C1,-2.5117477416992187,5 +[14*]c1ccc(C#N)cn1,-2.5115429560343423,3 +[5*]N1CC([13*])Oc2cccc([16*])c2S1(=O)=O,-2.50230073928833,1 +[5*]N1CCOC2(CCOCC2)C1,-2.49900484085083,1 +[10*]N1C(=O)Nc2ccccc2C1c1ccccc1,-2.495469570159912,1 +[12*]S(=O)(=O)c1c([16*])cccc1[16*],-2.492931365966797,1 +[14*]c1nc2c([16*])cnc([14*])n2n1,-2.492931365966797,1 +[9*]n1cnc2oc(C)c([16*])c2c1=O,-2.4891092777252197,1 +[14*]c1nc(N)nc2c1CCCCC2c1ccccc1,-2.483994960784912,1 +[5*]N1CC2CCCNC2C1,-2.483994960784912,1 +[4*]C([8*])C(=O)C(C)(C)C,-2.482029438018799,1 +[14*]c1nc2nc(N)ncc2cc1[16*],-2.4815773963928223,1 +[14*]c1cn2cc([14*])nc2c([14*])n1,-2.48002290725708,1 +[12*]S(=O)(=O)c1cccn2cnnc12,-2.479883909225464,1 +[14*]c1cc2c([14*])n[nH]c2cn1,-2.4777679443359375,4 +[5*]N1C[C@H]([15*])[C@@H]2[C@H]1C1CCN2CC1,-2.4664275646209717,1 +[4*]CCCCCCCCCCC,-2.4638566970825195,1 +[10*]N1CCC[C@H]([15*])C1=O,-2.4635510444641113,1 +[4*]CC[C@H]([8*])/C(C[4*])=N/OC,-2.4635510444641113,1 +[14*]c1cc([16*])c2c(C)noc2n1,-2.46242618560791,1 +[8*]CS(=O)(=O)/C=C/c1ccc(F)cc1[16*],-2.4593253135681152,1 +[5*]N1C[C@@H]([15*])[C@@H]([15*])C1,-2.448971748352051,1 +[8*]CC#C,-2.446324348449707,2 +[16*]c1cc(F)ccc1F,-2.4421653747558594,7 +[15*][C@@H]1C[C@H]2C[C@H]([15*])[C@@]3(C)CC[C@@]2(C3)[C@@]2(C)CCC[C@]([15*])(C)[C@H]12,-2.430811643600464,1 +[14*]c1ncon1,-2.4264161586761475,2 +[12*]S(=O)(=O)c1ccccc1Br,-2.422308921813965,1 +[15*][C@H]1CCNC1=O,-2.4203743934631348,1 +[5*]N1CCCC([15*])C1,-2.409879542108792,67 +[8*]CN1C(=O)C(=O)c2cc(S([12*])(=O)=O)ccc21,-2.3977932929992676,3 +[16*]c1cnc(N)c2c([16*])csc12,-2.394979476928711,1 +[5*]N1CCCC1([13*])[13*],-2.390709161758423,1 +[14*]c1[nH]c2ccccc2c1C,-2.3863577842712402,1 +[4*]C1([15*])CCC([4*])([15*])CC1,-2.3863577842712402,1 +[14*]c1c(C)cnn1C,-2.3761789798736572,1 +[9*]n1ccc2cc(S([12*])(=O)=O)ccc21,-2.371290922164917,2 +[16*]c1ccc([16*])c(S(C)(=O)=O)c1,-2.3681437969207764,2 +[16*]c1cc(C)nc2ccc(C)cc12,-2.348235607147217,1 +[10*]N1C[C@@H]2O[C@@H]([13*])[C@@H](O2)C1=O,-2.3462235927581787,1 +[6*]C(=O)N/N=C/c1ccccc1,-2.3300323486328125,1 +[4*]CC(CCC)C([6*])=O,-2.327228546142578,1 +[14*]c1nnc([14*])[nH]1,-2.325381851196289,5 +[15*]C1CC(C)(C)N([O])C(C)(C)C1,-2.325381278991699,1 +[16*]c1c([16*])c([16*])c2cc(Cl)ccc2c1[16*],-2.321322441101074,1 +[12*]S(=O)(=O)c1cc(C)c(Cl)cc1S,-2.3179750442504883,1 +[1*]C(=O)C([8*])CCCC,-2.317049026489258,1 +[9*]n1c(C)cc(S(=O)(=O)C2CCCC2)cc1=O,-2.317049026489258,1 +[12*]S(=O)(=O)c1ccc2c(c1)oc(=O)n2C,-2.3099350929260254,4 +[12*]S(=O)(=O)c1cc([16*])ccc1[16*],-2.3016539679633246,9 +[5*]N1CCCC2c3ccccc3C[C@@H]21,-2.3000404834747314,1 +[9*]n1nc([14*])c2c1-c1cc([16*])ccc1CC2,-2.299955129623413,2 +[12*]S(=O)(=O)c1cccn2c(C)nnc12,-2.2993156909942627,1 +[14*]c1nn2c(=O)cc(C)[nH]c2c1[16*],-2.2955403327941895,1 +[5*]N1CCC2(CCc3ccccc3C2=O)CC1,-2.2859199047088623,2 +[5*]N1CCC2(CC1)CN([5*])c1c(O)ccc([16*])c12,-2.2859058380126953,1 +[10*]N1C[C@H]2CC[C@@H](CC1=O)N2,-2.2857234477996826,1 +[9*]n1nc(C)c([16*])c1Cl,-2.2832086086273193,2 +[5*]N1CC[C@H]([15*])C1,-2.2792096571488814,22 +[4*]C(C(=O)C(F)(F)F)C(C)C,-2.2749831676483154,2 +[14*]c1nc(C)ns1,-2.274845600128174,1 +[9*]n1c2c(sc1=N)CC1CCCCC1C2,-2.2671947479248047,1 +[14*]c1nccn1[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O,-2.264711380004883,1 +[15*]C1CCCC1[15*],-2.2552812099456787,2 +[5*]N1CCSC1[13*],-2.2536258697509766,2 +[14*]c1cc([16*])c2cc([16*])c([16*])cc2n1,-2.2510290145874023,4 +[16*]c1cn(C)cc1[16*],-2.2502951622009277,1 +[16*]c1c(N)oc2cnccc12,-2.244868755340576,2 +[12*]S(=O)(=O)c1cc([16*])ccc1C,-2.2448158264160156,5 +[5*]N1CCC1([13*])C,-2.243643124898275,3 +[5*]N1CCC2(CC1)C[C@H](C([8*])(C)C)c1cc(C)c(Cl)cc12,-2.2434744834899902,1 +[9*]n1c(=O)c([16*])c(C)n1C,-2.2380738258361816,4 +[13*][C@H]1CC=CC(=O)O1,-2.2324392795562744,1 +[4*][C@H]([C@@H]([4*])[C@@H]([4*])C[7*])[C@@H]([4*])C,-2.2324392795562744,1 +[14*]c1nc([14*])n(C)c(=O)c1O,-2.2280757427215576,1 +[14*]c1onc(C)c1C,-2.2255859375,4 +[14*]c1ncnc(N)c1/C=N/OC,-2.225402593612671,1 +[16*]c1cc2scc(C)n2c(=O)c1[16*],-2.22161865234375,1 +[10*]N1CCN([10*])C1=O,-2.2179737091064453,6 +[1*]C(=O)CN1C(=O)CSc2ccc(S([12*])(=O)=O)cc21,-2.217582941055298,2 +[14*]c1nc([14*])c([16*])c([14*])n1,-2.217439651489258,2 +[16*]c1ccc(S(=O)(=O)C2CCCCC2)cc1,-2.215343952178955,1 +[4*]C1(C)c2ccccc2CCC12CCCC2,-2.2110369205474854,1 +[15*]C1CC1[15*],-2.209345499674479,9 +[14*]c1nc(Cl)ccc1[N+](=O)[O-],-2.208038330078125,1 +[12*]S(=O)(=O)c1cccc(F)c1F,-2.202648401260376,1 +[14*]c1ccc(Br)o1,-2.1999925885881697,7 +[16*]c1cc([16*])c(C)cc1C,-2.1991968154907227,2 +[14*]c1cc(N)nc(N)n1,-2.198289155960083,1 +[12*]S(=O)(=O)c1ccc(F)c(C)c1,-2.1980130672454834,1 +[4*][C@H](C)C(=O)NO,-2.1980130672454834,1 +N#Cc1ccc(C2SCc3nc4ccccc4n32)cc1,-2.1974239349365234,1 +[16*]c1cc(F)cc(F)c1,-2.179466883341471,12 +[14*]c1nc([14*])n2c(Cl)cnc(N)c12,-2.1779613494873047,1 +[15*][C@@H]1CC[C@H]2CCC(=O)N2C1,-2.1779613494873047,1 +[12*]S(=O)(=O)c1cccc(C)c1,-2.1758186340332033,5 +[9*]n1c2c(cc([16*])c1=O)C(=O)CC(C)(C)C2,-2.1758077144622803,2 +[14*]c1ccc2cc([16*])ccc2[n+]1C,-2.1665115356445312,2 +[15*][C@@H]1COc2nc([N+](=O)[O-])cn2C1,-2.163749933242798,4 +[13*][C@H]1OCCN(NS(=O)(=O)c2ccccc2)C1=O,-2.162285327911377,1 +[4*]CC#Cc1cn([9*])nn1,-2.1619796752929688,1 +[9*]n1nc([14*])cc1C,-2.1601924896240234,2 +[3*]ON1C(=O)CC2(CCCC2)CC1=O,-2.1590142250061035,2 +[15*][C@@H]1CC[C@@H](C)[C@@]([15*])(O)C1,-2.1566858291625977,2 +[5*]N1C(C)C(=O)N([10*])CCS1(=O)=O,-2.156543254852295,1 +[14*]c1nnc([14*])n1C,-2.1536487232555044,11 +[9*]n1nc([14*])c2c([16*])cccc21,-2.1524245738983154,2 +[9*]n1c(=O)c2nncn2c2cnc([14*])nc21,-2.151235580444336,1 +[16*]c1cc2cc(C)c(C)cc2[nH]c1=O,-2.1503124237060547,1 +[5*]N1CC2CC1CN2C,-2.13816237449646,1 +[15*]C1CCSCC1,-2.1379761695861816,2 +[1*]C(=O)C1c2ccc([16*])cc2CCN1[5*],-2.1377100944519043,1 +[4*]CCCCN1C(=O)CCCc2c(O)cccc21,-2.1349401473999023,1 +[9*]n1c(C)c([16*])c2cccc([16*])c21,-2.126917600631714,1 +[14*]c1nc2ccccc2nc1[14*],-2.1259450912475586,6 +[14*]c1cc2c([16*])cc([16*])cc2o1,-2.1229944229125977,2 +[5*]N1CCN(/C(=N\O)c2ccc(C)nc2[14*])CC1,-2.122074842453003,1 +[5*]N1CCC2(CC1)C[C@@H]([15*])C(=O)N([10*])C2,-2.122032642364502,1 +[16*]c1ccc2nc(C)cc([16*])c2c1,-2.113050699234009,2 +[5*]N1CCc2c(sc(C)c2[16*])[C@H]1c1ccccc1,-2.111881732940674,1 +[16*]c1c(C)nn(C)c1C,-2.1108318328857423,5 +[9*]n1cc([16*])c2c(C)nc(N)nc21,-2.109891176223755,1 +[6*]C(=O)C(O)(C[8*])CCC,-2.1079304218292236,1 +[9*]n1c([14*])nc(C)cc1=O,-2.106121301651001,2 +[5*]N1CCOC[C@@H]1C,-2.1027823554144964,9 +[15*][C@H]1CC[C@H](O)CC1,-2.101184844970703,6 +[16*]c1coc2ncnc(N)c12,-2.097165107727051,1 +[14*]c1[nH]c2ccc(C)cc2c1[16*],-2.096703052520752,1 +[14*]c1sc([14*])c(Br)c1C,-2.0946238040924072,1 +[16*]c1cc(O)c(C)cc1/N=C/c1ccc(Cl)cc1,-2.0929267406463623,1 +[1*]C(=O)NN(c1nc(C#N)ncc1Br)[C@@H]1CCC[C@@H]1C,-2.0917820930480957,1 +[16*]c1ccc([16*])c2c1C=CC(C)(C)O2,-2.0904555320739746,1 +[14*]c1nnc2c([16*])c([16*])c3cccnc3n12,-2.086958408355713,1 +[16*]c1ccc2c(c1O)C=CC(C)(C)O2,-2.0861639976501465,1 +[10*]N1C(=O)N(CC)c2ccc([16*])cc2N(c2ccccc2)C1=O,-2.0853190422058105,1 +[16*]c1c(F)ccc(O)c1C,-2.082491397857666,1 +[5*]N1CCC(F)C1,-2.082491397857666,1 +[9*]n1cc([16*])cc([16*])c1=O,-2.07704750696818,3 +[5*]NC1=NCCN1,-2.0738022327423096,2 +[10*]N1C[C@H]([15*])CCC1=O,-2.066434383392334,1 +[8*]C(O)(CCCCCCC)C(N)=O,-2.0631136894226074,1 +[9*]n1c([14*])cc2cnc([14*])nc21,-2.062518278757731,3 +[8*]CCCS(C)(=O)=O,-2.060150146484375,2 +[13*][C@H]1CCC(=O)N1,-2.059859275817871,2 +[14*]c1nccc2c1c1cnccc1n2C,-2.057615041732788,1 +[4*][C@H](C)[C@H]([8*])O,-2.0575785636901855,1 +[14*]c1cnc([14*])[nH]1,-2.055211203438895,7 +[14*]c1nc2ccc([16*])cn2n1,-2.0474765300750732,1 +[15*]C1C[C@H]1[15*],-2.046717882156372,2 +[14*]c1cncc2nnc([14*])n12,-2.0455868244171143,4 +[16*]c1cccc2nc(C)ccc12,-2.04512095451355,2 +[13*]C1CC(c2ccc(S(C)(=O)=O)cc2)=NN1C(C)=O,-2.0350875854492188,1 +[14*]c1sc2ncnc([14*])c2c1C,-2.0298261642456055,5 +[5*]N1CC(=O)Nc2ccccc21,-2.029091199239095,3 +[8*]C([8*])C,-2.02900759379069,18 +[8*]CC[C@H]1COC(CC)(CC(=O)O)c2[nH]c3ccccc3c21,-2.0246291160583496,1 +[16*]c1cc(C)c2[nH]nc(C)c2c1,-2.024352550506592,1 +[5*]N1CCC2(CC1)CC(=O)c1ncccc1O2,-2.024352550506592,1 +[15*][C@H]1C[C@H]2CC[C@H]1N2,-2.024226665496826,1 +[9*]n1c(C)cc2ccccc21,-2.020751476287842,2 +[16*]c1c2c(c(O)c3cc4c(cc13)OCO4)COC2=O,-2.019951820373535,1 +[16*]c1c(C)cc(C)nc1C,-2.0184316635131836,1 +[9*]n1nnc2c([14*])nc(C)nc21,-2.0184316635131836,1 +[5*]N1CC[C@@H]2[C@@H]1[C@@H](C)C(=O)N2[10*],-2.0163869857788086,1 +[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1,-1.993544578552246,4 +[8*]CN1C(=O)C(C)Sc2ccc(C#N)cc21,-1.9927095174789429,1 +[5*]N1CCN(C2=C(Cl)C(=O)N([10*])C2=O)CC1,-1.9757766723632812,1 +[14*]c1nnc2ccc([16*])cn12,-1.9746864318847657,5 +[14*]c1cc2[nH]nc(N)c2cn1,-1.9706445932388306,1 +[4*]CCC#C,-1.9667470455169678,1 +[5*]N1CC[C@@H]([15*])[C@H](C#N)C1,-1.9649271965026855,1 +[5*]N1CCc2nc([14*])c([14*])nc2C1,-1.9639934301376343,1 +[16*]c1cc2nncc([16*])c2cc1[16*],-1.9562079906463623,1 +[9*]n1c(=O)nc([14*])c2oc3ncc([16*])cc3c21,-1.9556550979614258,1 +[4*]C[C@H]1c2ccsc2CCN1[5*],-1.9472987651824951,2 +[14*]c1nnc2cc([16*])c(C)cc2n1,-1.9426820278167725,1 +[16*]c1cc(O)ccc1Cl,-1.9426820278167725,1 +[4*]CCCC(C)C,-1.9417098760604858,1 +[5*]N1C[C@@H]2CNC[C@@H](C2)C1,-1.941182255744934,1 +[5*]N1CCC2(CC1)C(=O)N(C)c1cc([16*])cc(F)c12,-1.9396659135818481,1 +[1*]C(=O)[C@@H]([4*])CC[8*],-1.9372074604034424,2 +[5*]N1C[C@H]2C[C@H]([15*])[C@@H](C1)O2,-1.9324604272842407,1 +[10*]N1C(=O)CC[C@H]([15*])[C@H]1[13*],-1.9309675693511963,1 +[16*]c1ccc2c(C)cc(=O)n(C)c2c1,-1.9309675693511963,1 +[5*]N1C(N)=NC(N)=NC12CCCC2,-1.929445505142212,1 +[16*]c1cc2c(cc1C)C(C)(C)CCC2(C)C,-1.925722360610962,1 +[14*]c1ncnc([14*])c1[16*],-1.9210048913955688,4 +[16*]c1c(Cl)cc(Cl)cc1Cl,-1.9206187725067139,4 +[16*]c1ccnc2ccccc12,-1.9195858001708985,5 +[14*]c1cc(C)c2c(=O)[nH][nH]c2n1,-1.9088871479034424,1 +[15*][C@@H]1CC[C@@H]1[15*],-1.9088871479034424,1 +[16*]c1cc2onc(C)c2cc1C,-1.9085029363632202,1 +[16*]c1cc(F)cc2c1-c1ccccc1C2(O)C(F)(F)F,-1.9012415409088135,1 +[14*]c1sccc1C,-1.9001279310746626,11 +[5*]N1CCc2c([nH]c3ccccc23)C1c1ccccc1,-1.8992705345153809,1 +[5*]N1CCCCC1[13*],-1.8814892488367416,17 +[15*][C@H]1C[C@@H](N)[C@H]([15*])[C@@H](C)C1,-1.8811612129211426,1 +[4*]C([8*])C(C)(C)O,-1.8791377544403076,1 +[13*][C@H]1Cc2c([nH]c3ccccc23)[C@@H]2CCCC(=O)N12,-1.8783888816833496,1 +[14*]c1cc(=O)c2ccc([16*])cc2[nH]1,-1.873274326324463,1 +[5*]N1CCO[C@H]([13*])C1,-1.868626356124878,2 +[8*]CS(=O)(=O)c1ccccc1[16*],-1.8667618036270142,1 +[16*]c1ccc2c(c1)nc1n2CCOC1,-1.8605448007583618,1 +[14*]c1cc2cc(Cl)cc([16*])c2o1,-1.8579587936401367,1 +[5*]N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc([14*])s1,-1.856332778930664,1 +[6*]C(=O)n1c(C)c([16*])c2cc([16*])ccc21,-1.8551063537597656,2 +[5*]N1CCC(N2C(=O)CN=C(c3ccccc3)c3ccccc32)CC1,-1.8321876525878906,1 +[14*]c1nc([14*])c(C)s1,-1.8309800624847412,4 +[14*]c1cc([14*])ncn1,-1.8282176123725042,18 +[16*]c1cnn(C)c1,-1.8233628144135345,37 +[8*]C(C)(F)F,-1.8172731399536133,3 +[14*]c1cn2nc([14*])sc2n1,-1.8161616325378418,2 +[10*]N1C(=O)NC([13*])(C)C1=O,-1.8078523874282837,2 +[9*]n1nc(C)c(Cl)c1C,-1.8053197860717773,2 +[14*]c1c(Cl)cnn1C,-1.8039323091506958,1 +[14*]c1ccc(C)cn1,-1.8033435821533204,5 +[14*]c1nsc(N)n1,-1.803080677986145,1 +[16*]c1ccc(S(=O)(=O)C(C)C)c([16*])c1,-1.788461685180664,1 +[16*]c1ccc2c(c1)C(=O)NC[C@@H]2C,-1.788461685180664,1 +[12*]S(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCCC3,-1.7883999347686768,1 +[12*]S(=O)(=O)/C=C/c1cccc(Cl)c1,-1.7864311933517456,1 +[16*]c1ccc(C)cc1S(N)(=O)=O,-1.7864311933517456,1 +[14*]c1nnc([14*])c2ccccc12,-1.783107042312622,8 +[5*]N1CCc2nn([9*])c(=O)cc2C1,-1.7792186737060547,1 +[14*]c1ccc([16*])c([14*])n1,-1.7790799458821616,15 +[4*]C(C)C(F)(F)F,-1.777554988861084,2 +[9*]n1ccc(C)n1,-1.7772523164749146,1 +[16*]c1cc(Cl)ccc1F,-1.767473816871643,4 +[5*]N1CCc2ccc(Cl)cc2C(C)C1,-1.7603504657745361,1 +[16*]c1cccc2c1CCO2,-1.7599523067474365,1 +[10*]N1C(=O)c2ccc([16*])cc2C1=O,-1.7582486016409737,7 +[14*]c1nc(=O)c(C)c(C)[nH]1,-1.7548818588256836,1 +[14*]c1nc(C)c2cc(C)c(C)cc2n1,-1.7548818588256836,1 +[5*]N1CC[C@]23c4c5ccc([16*])c4O[C@H]2[C@@H](O)CC[C@@]3(O)[C@H]1C5,-1.7488603591918945,1 +[14*]c1ccc(/C(=N/O)N2c3ccccc3CCC2C)cn1,-1.746721625328064,1 +[5*]N/C(=N\O)c1nonc1[14*],-1.7446937561035156,3 +[5*]N1C=CC(=[N+]2CCCC2)C([15*])C1(C)C,-1.744306206703186,1 +[5*]N1CCC2(C1)CN([10*])C(=O)CN2C,-1.736041784286499,1 +[14*]c1cc(=O)c2c(o1)C(c1ccsc1)C(C#N)=C(N)O2,-1.7352964878082275,1 +[5*]N1CC(CCl)c2ccc([16*])cc21,-1.731655240058899,1 +[5*]N1C2CCC1COC2,-1.72483491897583,2 +[3*]ON(CC(=O)NO)S(=O)(=O)c1ccc([16*])cc1,-1.7240041494369507,1 +[14*]c1nc2ccc(Br)cc2s1,-1.7205393314361572,1 +[5*]N1CCc2c([nH]c3ccc(Cl)cc23)C1,-1.7205393314361572,1 +[16*]c1ccncc1[16*],-1.7168690608097956,13 +[10*]N1C(=O)C([13*])SC1[13*],-1.7150534391403198,1 +[10*]N1Cc2ccccc2NC1=O,-1.7150534391403198,1 +[5*]N1CCc2c([14*])ncnc2C1,-1.7144030332565308,1 +[16*]c1ccc(Cl)cc1[16*],-1.712576675415039,40 +[14*]c1nc(C)oc1[14*],-1.7066550254821777,1 +[16*]c1ccc(Cl)c(C#N)c1,-1.6953328847885132,1 +[10*]N1C(=O)[C@@H]2[C@H](ON(c3ccccc3)[C@H]2[13*])C1=O,-1.6809730529785156,1 +[16*]c1c[nH]c2cc(Br)ccc12,-1.6672791242599487,1 +[14*]c1cnc2scc([14*])n12,-1.6655808687210083,1 +[16*]c1ccc(S(N)(=O)=O)cc1,-1.6591944694519043,32 +[15*]C12CCC(CC1=O)C2(C)C,-1.6568915843963623,1 +[16*]c1c(C)[nH]c(=O)c([16*])c1[16*],-1.656446933746338,1 +[16*]c1cc2c(cc1[16*])CCCCC2,-1.6551188230514526,1 +[4*]CCCCCCCCCCCC[4*],-1.654569387435913,1 +[5*]NC(=NC1CCC(C)CC1)N[5*],-1.649234652519226,1 +[14*]c1cc(=O)c([16*])co1,-1.6407933235168457,2 +[16*]c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,-1.638256311416626,2 +[5*]N1CC2(CCN(C)C2)c2ccccc21,-1.636997103691101,1 +[6*]C(=O)N1N=C(c2cccc(Cl)c2F)CC1([13*])O,-1.6357412338256836,1 +[4*][C@@H](CCCCN)C(N)=O,-1.63257630666097,3 +[14*]c1ncn(C)c(=O)c1C#N,-1.6317020654678345,1 +[16*]c1c(C#N)cnc2cc3c(cc12)OCO3,-1.6273753643035889,1 +[9*]n1c(=O)c([16*])c([16*])c2cc(Cl)ccc21,-1.6258256435394287,1 +[9*]n1c2cc([16*])ccc2c2ccnc(C)c21,-1.6251548528671265,1 +[5*]N1CCN(C2CC(c3ccc(F)cc3)c3ccc([16*])cc32)CC1,-1.6249946355819702,1 +[16*]c1cc(F)c(F)cc1F,-1.6180407206217449,6 +[14*]c1cn2c([14*])cnc2cn1,-1.6147969563802083,3 +[1*]C(=O)[C@H](CCCC[4*])CC(=O)NO,-1.6135053634643555,1 +[16*]c1ccc2c(c1)C(c1cccs1)C(=O)N2,-1.599784255027771,1 +[9*]n1c([14*])nc2cc(Cl)ccc21,-1.5941474437713623,1 +[9*]n1cc(S([12*])(=O)=O)c2ccccc21,-1.5941474437713623,1 +[16*]c1cc([16*])c(O)nc1C,-1.5894173383712769,1 +Cn1cc(C2=C(c3cn(C)c4ccc(Cl)cc34)C(=O)NC2=O)c2ccccc21,-1.588667631149292,1 +[14*]c1nc2ccccc2n1C,-1.5857884883880615,8 +[16*]c1ccc(C)cc1C,-1.5851215180896578,21 +[5*]N1C(c2c(C)n([9*])c3ccc(Cl)cc23)c2ccccc2S1(=O)=O,-1.5792508125305176,1 +[13*]C1(C)CC(c2ccc([16*])cc2)=NN1C,-1.5762684345245361,1 +[9*]n1c2c(c3ncnc(N)c31)CCC2,-1.5752530097961426,2 +[5*]N1CCC2(CC1)CNC(=O)O2,-1.5741338729858398,1 +[1*]C(=O)CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1,-1.5733795166015625,2 +[15*]C1([15*])CCOCC1,-1.5623888969421387,2 +[5*]N1CCn2c([14*])nnc2C1,-1.5615508079528808,5 +[16*]c1ccc(Cl)c(F)c1,-1.559912817818778,7 +[16*]c1ccc2[nH]c(=O)c([16*])c([16*])c2c1,-1.559780478477478,1 +[15*]C1CCC1,-1.5596535724142324,46 +[16*]c1cccc2c1C1CCCCN1C2=O,-1.5570194721221924,1 +[5*]N1CCc2c([14*])n[nH]c2C1,-1.556096076965332,2 +[9*]n1cccn1,-1.5556079319545202,21 +[10*]N1CC(=O)N([10*])C([13*])C1=O,-1.5465223789215088,1 +[5*]N1CCc2cc([16*])ccc2C1,-1.5447285175323486,1 +[16*]c1cc2cc([16*])c(=O)oc2cc1O,-1.537726640701294,1 +[14*]c1c[nH]nn1,-1.5361738204956055,3 +[14*]c1nc(C#N)ccc1F,-1.531935691833496,1 +[5*]N1CCC(C)(N)CC1,-1.531935691833496,1 +[16*]c1ccsc1,-1.5291275024414062,35 +[14*]c1nc2c(s1)CC([15*])CC2,-1.5235271453857422,2 +[4*]CC(C)C,-1.5197048844962284,58 +[14*]c1sc2nc(C)c(Cl)c(C)c2c1N,-1.518452525138855,1 +[15*]C1CC2CCC(O2)C1[15*],-1.5179628133773804,1 +[16*]c1cncc(C#CCCO)c1,-1.5141924619674683,1 +[14*]c1cc2nc(C)c([16*])c(C)n2n1,-1.5124461650848389,1 +[16*]c1cc2cc3c(cc2[nH]c1=O)OCCO3,-1.5115971565246582,1 +[12*]S(=O)(=O)c1cccs1,-1.5113751888275146,8 +[1*]C(=O)CC[7*],-1.5097496509552002,1 +[4*]C([8*])C(C)C,-1.508927345275879,2 +[13*][C@H]1COc2c(ccc3c2CC(=O)N3)O1,-1.5074201822280884,1 +[15*]C1CCc2c([nH]c3ccc(F)cc23)C1,-1.5074201822280884,1 +[4*]C([8*])C([8*])([8*])O,-1.5061092376708984,3 +[5*]N1CCc2cc([16*])c([16*])cc2C1C[8*],-1.5038364728291829,3 +[10*]N1C(=O)CC(S)C1=O,-1.5022691488265991,1 +[16*]c1cc2c(cc1[16*])C1(CCCC1)CNC2c1ccc([N+](=O)[O-])cc1,-1.4998018741607666,1 +[16*]c1c(F)cccc1Cl,-1.4994535446166992,8 +[14*]c1sc2c(c1C#N)CCC([15*])C2,-1.496191382408142,1 +[14*]c1ncnc2[nH]ccc12,-1.486649990081787,6 +[4*]CC([8*])(O)C[8*],-1.4846139907836915,5 +[12*]S(=O)(=O)c1cccc2cccnc12,-1.4834520022074382,3 +[14*]c1[nH]c2cc(C)c([16*])cc2c1[16*],-1.4832191467285156,1 +[5*]N1CCC(O)CC1,-1.479555892944336,10 +[9*]n1cc([16*])c(=O)c2cc(S([12*])(=O)=O)ccc21,-1.4777379035949707,1 +[14*]c1snc(O)c1C#N,-1.474452018737793,1 +[14*]c1ncc(C#N)c([14*])n1,-1.4731359481811523,1 +[16*]c1cc2c(cc1[16*])C(=O)N(C)CC2,-1.4731359481811523,1 +[5*]N1CCC[C@@H]([15*])C1,-1.4721622467041016,10 +[1*]C(=O)CCS(=O)(=O)c1ccc2nc(C)sc2c1,-1.4685134887695312,1 +[6*]C(=O)/N=c1\sc2cc(S(C)(=O)=O)ccc2n1C,-1.4651089906692505,1 +[15*]C1([15*])C(C)C1(Cl)Cl,-1.4622440338134766,1 +[15*]C1CC2C=CC1C2,-1.4622440338134766,1 +[16*]c1ccc(C)cc1Cl,-1.4581528902053833,2 +[14*]c1csc(N(/N=C/c2ccc(C)cc2)C(C)=O)n1,-1.4561436176300049,1 +[14*]c1ncc([16*])c2[nH]c(=O)cnc12,-1.4553358554840088,1 +[16*]c1c(F)ccc2c1CCO2,-1.4553358554840088,1 +[13*]C1OC(=O)NC1=O,-1.4538500308990479,2 +[9*]n1nc2c(c1[14*])-c1nc([14*])ncc1CC2,-1.4484243392944336,1 +[14*]c1nc2c(C#N)cc([16*])c([16*])c2o1,-1.4469351768493652,1 +[14*]c1nc([14*])c2c(Cl)c([14*])[nH]c2n1,-1.4441535472869873,1 +[16*]c1cnc2nccnc2c1,-1.4441535472869873,1 +[5*]N1C[C@H]2CCN[C@H]2C1,-1.4441535472869873,1 +[13*]C1CCCO1,-1.438795956698331,33 +[14*]c1ccc(=O)[nH]n1,-1.4379966259002686,1 +[1*]C(=O)[C@@H](N)C(C)CC,-1.427417278289795,2 +[13*][C@H]1Nc2ccc([16*])cc2[C@H]2OCCC[C@H]21,-1.4226341247558594,1 +[5*]N1CCCc2cc(C)ccc21,-1.4135332107543945,1 +[14*]c1cc([14*])nc([14*])n1,-1.4112162382706352,23 +[16*]c1cc([16*])c(Cl)cc1[16*],-1.405773639678955,8 +[10*]N1C(=O)c2ccccc2N[C@]12C(=O)Nc1ccccc12,-1.3981149196624756,1 +[9*]n1cc2nc(C)[nH]c(=O)c2n1,-1.396188735961914,1 +[14*]c1ncc(F)s1,-1.3959110975265503,1 +[5*]N1CCN(C2C(=O)Nc3ccccc3-n3nnnc32)CC1,-1.3900175094604492,1 +[5*]N1CCOC([13*])([13*])C1,-1.3888604640960693,1 +[15*]C1COc2nc([N+](=O)[O-])cn2C1,-1.387932538986206,1 +[1*]C(=O)CCCCCC,-1.3852731386820476,3 +[9*]n1ccc([16*])cc1=O,-1.3851879293268377,11 +[14*]c1cc(C)cc([14*])n1,-1.3818323612213135,2 +[15*]C1(O)COC1,-1.3737146854400635,1 +[4*]C(C)C[8*],-1.3710718888502855,13 +C[C@@H]1OC(=O)C[C@H]2[C@@H]3C=C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,-1.3690335750579834,1 +[14*]c1cc2cc(F)ccc2[nH]1,-1.3608408927917481,5 +[16*]c1cc(Cl)cc(I)c1O,-1.352601170539856,1 +[5*]N1C(C)(C)CCCC1(C)C,-1.3522968292236328,1 +[5*]N1CCc2c(c(=O)oc3cc([16*])c([16*])cc23)C1,-1.3522968292236328,1 +[6*]C(=O)C([8*])C,-1.3508832454681396,1 +[9*]n1nnc2ccccc21,-1.3503247896830242,3 +[16*]c1cc(O)c([16*])c(O)c1[16*],-1.3476972579956055,2 +[5*]N1C2CNCC1c1cn[nH]c1C2,-1.3414769172668457,1 +[14*]c1cc(=O)c2cc(F)ccc2o1,-1.3366358280181885,1 +[4*]CCCCC#C,-1.3366358280181885,1 +[14*]c1nc([14*])c(Cl)c(C)n1,-1.3337740898132324,1 +[16*]c1ccc(C#N)c([16*])c1,-1.324207729763455,9 +[4*]CC(F)C[4*],-1.3175987005233765,1 +[7*]C1C(=O)N(C)c2ncccc21,-1.310945987701416,1 +[9*]n1c2c(c3cc(O)ccc31)CCc1ccccc1-2,-1.3072221279144287,1 +[5*]NC1=NCCC1,-1.2768046855926514,1 +[16*]c1cc([16*])c2ncccc2c1,-1.273059368133545,2 +[4*]CCC1=CCCCC1,-1.268371343612671,2 +[14*]c1cc([14*])n2nc([14*])cc2n1,-1.2639729181925456,3 +[16*]c1cc([16*])c(Cl)cc1F,-1.2604157129923503,3 +[14*]c1[nH]c2ncccc2c(=O)c1C,-1.2563939094543457,1 +[13*]C1CC(Nn2c([14*])nc3ccc(I)cc3c2=O)=NN1,-1.2529685497283936,1 +[9*]n1c([14*])nnc1[14*],-1.2469450851966595,29 +[16*]c1cc(=O)oc2cc(C)c(C)cc12,-1.2348530292510986,1 +[14*]c1nn(C)c([14*])c1[16*],-1.231533368428548,3 +[5*]N1CCCc2cc([16*])ccc21,-1.2273974418640137,4 +[14*]c1ccc(C)nn1,-1.2229183514912922,3 +[1*]C(=O)CCS(=O)(=O)c1ccccc1,-1.2225069999694824,1 +[14*]c1nc2c(C)cc(C)cc2s1,-1.2225069999694824,1 +[16*]c1ccc2c(c1)CCC(=O)C2,-1.2167057991027832,1 +[12*]S(=O)(=O)c1cccc([16*])c1,-1.2164432207743328,24 +CN1CC2(CCNCC2)COc2ccccc2S1(=O)=O,-1.2159165143966675,1 +[5*]N1[C@@H]([13*])CCCS1(=O)=O,-1.215268611907959,1 +[15*][C@H]1CCC[C@@H]1[15*],-1.213453769683838,2 +[13*]C12OC(=O)C1(C)Oc1ccccc1C2=O,-1.2132787704467773,1 +[10*]N1CC[C@@H]([15*])CCC1=O,-1.211763620376587,1 +[14*]c1nc([14*])c2ccc(C#N)cc2n1,-1.2109270095825195,1 +[1*]C(=O)[C@@H](O)[C@H](N)C[8*],-1.2054252624511719,1 +[1*]C(=O)[C@H](C[8*])CC(=O)[C@@H]([4*])C(C)C,-1.2048835754394531,1 +[15*][C@@H]1CCNC1=O,-1.2048835754394531,1 +[4*][C@H](/C=C/S(=O)(=O)c1nccs1)C[8*],-1.2048835754394531,1 +[14*]c1ncnc2sc3c(c12)CCC(C)C3,-1.2048650979995728,1 +[15*]C1([15*])CCCC1,-1.203816334406535,6 +[5*]N1CCn2c(nc3cc([16*])ccc32)C1,-1.1982319355010986,1 +[14*]c1nc2ccc(Cl)cc2n2cccc12,-1.1935582160949707,1 +[4*]C(CC)C(=O)O,-1.1835601329803467,2 +[16*]c1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1,-1.1790987253189087,1 +[5*]N1CCn2c1nc([14*])c2[14*],-1.1767327785491943,1 +[9*]n1cnc2scc([16*])c2c1=O,-1.1763098239898682,2 +[14*]c1nc([14*])c(Cl)cc1Cl,-1.1710634231567383,1 +[5*]N1CCn2cc([14*])nc2C1,-1.163256049156189,4 +[16*]c1cc(Cl)c([16*])c(Cl)c1,-1.162955403327942,8 +[16*]c1ccc2nccnc2c1,-1.1621999740600586,2 +[9*]n1s/c(=N/c2ccc(Cl)cc2)nc1[14*],-1.1613901853561401,1 +[12*]S(=O)(=O)c1ccc(Cl)cc1,-1.155316988627116,24 +[15*]C1([15*])CCC(=O)CC1=O,-1.1546932458877563,1 +[9*]n1c([14*])nc(=O)c([16*])c1O,-1.15364670753479,2 +[8*]CC(=O)N/N=C/c1ccc2c(c1)OCO2,-1.1484590768814087,1 +[14*]c1csc(N=C(N)N)n1,-1.1446677446365356,1 +[14*]c1ncnc2cc(C)ccc12,-1.1436883211135864,1 +[5*]N1CC[C@H]1[13*],-1.1432230472564697,2 +[16*]c1cc(F)cc(Cl)c1,-1.1429259777069092,2 +[14*]c1cc(=O)c2c(O)ccc([16*])c2o1,-1.1415554285049438,1 +[5*]N1CCCOC1[13*],-1.1403287649154663,2 +[16*]c1c(Cl)cc(C2=NCCC2)cc1Cl,-1.1398184299468994,1 +[14*]c1nnsc1N,-1.1305065155029297,1 +[5*]N1CCCC1[13*],-1.1296003886631556,28 +[5*]N1CCN[C@@H](C)C1,-1.1257365544637044,3 +[7*]C1C(=O)NC(=O)N([10*])C1=O,-1.1255640983581543,4 +[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H]([15*])CC[C@@]3(O)[C@H]1C5,-1.12473464012146,1 +[14*]c1cc2n(n1)C[C@@H](O)CNC2=O,-1.123494029045105,1 +[9*]n1nc(C)cc1[14*],-1.1214407512119837,7 +[5*]N1CCC2(CC1)CC2[15*],-1.1173045635223389,1 +[5*]N1CCc2c(nnn2[9*])C1,-1.113823413848877,1 +[14*]c1ccc(Br)cn1,-1.113136927286784,6 +[5*]N1[C@H]([13*])OC[C@@H]1C,-1.1094880104064941,1 +[8*]CS(=O)(=O)c1ccc(C)cc1,-1.1094880104064941,1 +[5*]N1C[C@@H](F)C[C@H]1C#N,-1.1056054433186848,3 +[14*]c1cc([16*])ccn1,-1.105594473825374,71 +[16*]c1ccc2c(c1)CNC2=O,-1.1046452522277832,2 +[14*]c1cc(=O)n2cc(C)sc2n1,-1.103529930114746,2 +[16*]c1cccc2cc[n+](-c3ccccc3Br)cc12,-1.1023986339569092,1 +[10*]N1C(=O)N[C@@H](C)C1=O,-1.1009814739227295,1 +[14*]c1nc2ccc(C)cn2c1F,-1.1009814739227295,1 +[15*]C1CN=C(N)N=C1N,-1.0942445993423462,1 +[14*]c1nc2nccc([16*])c2[nH]1,-1.0909559726715088,1 +[15*][C@@H]1CS(=O)(=O)C[C@H]([15*])[C@H]1O,-1.0888326168060303,1 +[10*]N1C(=O)NC(=O)C1[13*],-1.0863761901855469,1 +[14*]c1ncc2cc([16*])ccc2n1,-1.0857751369476318,2 +[16*]c1cc([16*])c(Cl)c([16*])c1Cl,-1.0857751369476318,2 +[10*]N1C[C@@H](C)[C@H]([13*])Oc2ncc([16*])cc2C1=O,-1.08539617061615,1 +[14*]c1nn2c(=O)c3ccc([16*])cc3nc2s1,-1.083000659942627,1 +[15*]C1CCC(C)CC1,-1.0803852876027424,6 +[12*]S(=O)(=O)c1cnc([14*])c([16*])c1,-1.078084111213684,1 +[9*]n1nc2c(=O)[nH]c([14*])nc2c1[14*],-1.078084111213684,1 +[13*][C@@H]1NC(=O)[C@H]1[15*],-1.0766386985778809,1 +[8*]C(O)(C(=O)O)C(F)(F)F,-1.0763237476348877,1 +[11*]SC1=C(C(=O)O)N2C(=O)[C@H]([15*])[C@H]2C1,-1.0759493112564087,1 +[14*]c1nc2cc(Cl)ccc2s1,-1.0759493112564087,1 +[16*]c1ccc(C#N)c([16*])c1C,-1.0632823705673218,1 +[8*][C@H](O)C(F)(F)F,-1.0632823705673218,1 +[14*]c1ncc(Br)nc1[14*],-1.062522053718567,1 +[1*]C(=O)NNc1nc(C)cs1,-1.0611978769302368,1 +[16*]c1csc2ccc(Cl)cc12,-1.055835247039795,2 +[4*]CC([4*])[4*],-1.050309419631958,1 +[1*]C(=O)CC(C)C,-1.0493016924176897,7 +[5*]N1CC=C(c2ccc([16*])cc2)CC1,-1.0482792854309082,3 +[5*]NC[8*],-1.0480535825093586,3 +[13*][C@@H]1CCCCO1,-1.046743631362915,1 +[16*]c1cc(F)cc([16*])c1F,-1.046743631362915,1 +[6*]C(=O)NN1CCCCC1,-1.0424460172653198,1 +[9*]n1nc([14*])c(C)c1[14*],-1.0424460172653198,1 +[14*]c1cc([14*])nc(S)n1,-1.037644386291504,1 +[5*]N1CCCC[C@H]1[13*],-1.0333813428878784,4 +[14*]c1ncccc1Cl,-1.0283977508544921,5 +[16*]c1ccc(F)c(F)c1,-1.0245201972223097,31 +[16*]c1c(C)nc(N)nc1C,-1.0241873264312744,1 +[5*]N1CC[C@@]12CCOC2,-1.0241873264312744,1 +[16*]c1cccc(/N=c2\c(O)c(O)\c2=N/[C@@H]2CCc3ccccc32)c1O,-1.0188874006271362,1 +[14*]c1nnc(N)o1,-1.0099971294403076,1 +[16*]c1cc(F)cc(F)c1[16*],-1.0099971294403076,1 +CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1,-1.0027880668640137,1 +[14*]c1ncoc1[14*],-1.0017016410827637,5 +[16*]c1ccc(I)cc1,-1.0007718801498413,16 +[4*]CCCC1CCCc2cc([16*])ccc21,-0.9984950423240662,2 +[16*]c1ccc(Cl)c([16*])c1,-0.9919617481720753,39 +[14*]c1noc(C)c1[16*],-0.9896903038024902,4 +[16*]c1cnc2c(F)c(F)c(F)cc2c1O,-0.9879558682441711,1 +[4*][C@@H]([8*])C,-0.9804099400838217,24 +[5*]N1CCCS1(=O)=O,-0.979456901550293,5 +[3*]OC(=S)N[5*],-0.9705694317817688,2 +[14*]c1cc2n(C)c(=O)c3ccc([16*])cc3n2n1,-0.9636614322662354,1 +[16*]c1c[nH]c(=O)c([16*])c1,-0.9630576133728027,5 +[14*]c1cnc2c(C)cc([16*])cn12,-0.9615253210067749,1 +[4*][C@@H]([8*])CC(C)C,-0.9608650207519531,1 +[5*]N1CC(=O)N([10*])CC1(C)C,-0.9608650207519531,1 +[5*]N1CCC2(CC1)C(=O)NCN2[5*],-0.9587986469268799,1 +[16*]c1c(N)cc(Br)cc1Br,-0.9424009323120117,1 +[5*]N1CC[C@]2(CNS(=O)(=O)N2[5*])C[C@@H]1C,-0.9419988393783569,1 +Cn1c2c(c3cc(Cl)ccc31)CSc1ccccc1-2,-0.9375749826431274,1 +[6*]C(=O)N/N=C/C1=Cc2ccccc2OC1C,-0.9374085664749146,1 +[5*]N1COc2ccc3c(C)c([16*])c(=O)oc3c2C1,-0.935517430305481,1 +[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(F)c21,-0.9351754188537598,2 +[14*]c1nc2cc(F)c([16*])cc2s1,-0.9351305961608887,2 +[16*]c1ccc(C)cc1F,-0.93486487865448,1 +[9*]n1nccc1[14*],-0.9321479797363281,4 +[14*]c1nc(C#N)c([14*])o1,-0.9313313961029053,6 +[16*]c1cc([N+](=O)[O-])ccc1Cl,-0.9300861358642578,1 +[8*]CN1C(=O)[C@H]([15*])CCc2ccccc21,-0.9213862419128418,4 +[15*][C@@H]1CCNC[C@H]1[15*],-0.9185932477315267,3 +[14*]c1nnc2cc([16*])c([16*])cc2c1[16*],-0.9171522259712219,2 +[1*]C(=O)C1(O)c2cc(Br)ccc2NC(=O)N1[10*],-0.9133423566818237,1 +[8*]CC1=C(O)C[C@@H](C)[C@]2(Oc3c(Cl)c([16*])cc([16*])c3C2=O)C1=O,-0.9130024909973145,1 +[4*]CC1=CCc2ccccc2C(CC(=O)O)C1,-0.9052393436431885,1 +[14*]c1cn2cc(C)nc2cn1,-0.9041118621826172,1 +[5*]N1CCN[C@@H]([13*])C1,-0.9041118621826172,1 +[5*]N1CC(O)C1,-0.9027060270309448,4 +[14*]c1n[nH]c(N)c1N=Nc1ccc(Cl)c(Cl)c1,-0.9007705450057983,1 +[14*]c1c(C#N)c(=O)n(C)c(=O)n1C,-0.8988593816757202,1 +[9*]n1cc([16*])c2cccnc21,-0.8944315910339355,1 +[13*][C@@H]1CC[C@H]([15*])CO1,-0.8928477764129639,1 +[8*]CCCC(O)C(C)=O,-0.8897921442985535,1 +[14*]c1nc2c([16*])c(Cl)cnc2[nH]1,-0.872281551361084,1 +[15*]C1CCN(C(S)=Nc2ccccc2C)CC1,-0.8706945180892944,1 +[5*]N1CCc2ccc(F)cc21,-0.870184063911438,1 +[16*]c1ccccc1S(=O)(=O)c1ccccc1,-0.8689367771148682,1 +[9*]n1c(C)c([16*])c2c1CC(C)(C)NC2=O,-0.8689367771148682,1 +[10*]N1Cc2cc(N)ccc2C1=O,-0.8653958439826965,1 +[16*]c1cccc2[nH]ccc12,-0.86322021484375,4 +[15*][C@H]1CCc2cc([16*])ccc2C1,-0.8590911626815796,1 +[14*]c1nnc(S)n1NC(C)=O,-0.8590850830078125,2 +[14*]c1nc([14*])c2cc([16*])cn2n1,-0.8586037158966064,1 +[15*]C1CCC([15*])([15*])C1=O,-0.8567458391189575,1 +[4*]CC([8*])S(=O)(=O)c1ccccc1,-0.8566005229949951,1 +[16*]c1ccc2[nH]c(C)c([16*])c2c1,-0.8541762828826904,2 +[10*]N1N=C(c2ccc([16*])c([16*])c2)[C@H]2CC=CC[C@H]2C1=O,-0.8505443930625916,2 +[14*]c1nnc(O)c2ccccc12,-0.8500564098358154,2 +[14*]c1nccc([16*])c1N,-0.8498215675354004,1 +[5*]N1CCCC(C)C1[13*],-0.8498215675354004,1 +[1*]C(=O)C(C[8*])C(=O)NO,-0.8489344120025635,1 +[8*]CC1c2cc([16*])ccc2CCC1[15*],-0.8488775889078776,3 +[13*]C1CC(c2ccccc2)=NN1C(C)=O,-0.8416783213615417,1 +[5*]N1CCOCC1[13*],-0.8362805048624674,3 +[14*]c1csnn1,-0.8354943593343099,3 +[16*]c1ccn2ncnc(N)c12,-0.8347329497337341,1 +[4*]CCCF,-0.8250713348388672,4 +[4*][C@H](C[8*])C(N)=O,-0.8236621618270874,1 +[16*]c1cccc2[nH]cc([16*])c12,-0.8202698230743408,2 +[8*][C@H](CC(=O)O)C(=O)O,-0.8192942142486572,1 +[16*]c1cc(Cl)c(Cl)cc1F,-0.8191705942153931,1 +[14*]c1nc([14*])c([14*])o1,-0.8136531710624695,8 +[1*]C(=O)NNC(=O)[C@@H]([4*])C[8*],-0.8036246299743652,1 +[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2C,-0.8025102615356445,3 +[16*]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,-0.801871120929718,4 +[6*]C(=O)N/N=C/c1ccc([16*])c(O)c1,-0.7983405590057373,1 +[8*]C/N=C/c1ccc(S(N)(=O)=O)cc1,-0.7978516817092896,1 +[15*][C@@H]1CCN2CCc3ccccc3C2C1,-0.7952038049697876,1 +[16*]c1cccc(C#Cc2ccc3cc(C(=N)N)ccc3c2)c1,-0.7919906973838806,1 +[13*][C@@H]1CC2=C(C(=O)OC(C)(C)O2)[C@H]([13*])O1,-0.7901642322540283,1 +[5*]N1C[C@@H](F)C[C@H]1[13*],-0.7893770933151245,4 +[5*]N1CCC([15*])C1,-0.7845880574193494,29 +[8*]C(C)(O)C(F)(F)F,-0.7838468551635742,2 +[9*]n1nc2c([16*])cc(C)nc2c1[14*],-0.782509982585907,1 +[16*]c1c(C)[nH]c(=O)c(I)c1[16*],-0.7812926769256592,1 +[1*]C(=O)n1ccc2cc([16*])c([16*])cc21,-0.7803598642349243,1 +[5*]N1CCC2(CC1)C(=O)N(c1cnc3ccccc3c1)c1ccccc12,-0.7751669883728027,1 +[14*]c1nc(C)nc2ccccc12,-0.7714660167694092,1 +[5*]N1CCC(=O)Nc2cc([16*])ccc21,-0.7714660167694092,1 +[5*]N1CCC([15*])([15*])CC1,-0.7707002427842882,18 +[14*]c1ncc2c(N)nc(N)nc2n1,-0.7698051333427429,1 +[14*]c1ncnc2c1nc1n2CCCCC1,-0.7665661573410034,1 +[4*]CC1=CC([13*])OC([13*])C1=O,-0.7612929344177246,1 +[14*]c1snc(O)c1/C(N)=N/C(CO)C(C)C,-0.7569273114204407,1 +[9*]n1nc(C)c(Br)c1C,-0.7559034824371338,3 +[16*]c1ccc2c(c1)OCCO2,-0.7542395273844401,30 +[14*]c1ncnn2cc([16*])c([16*])c12,-0.7532815138498942,3 +[1*]C(=O)C1=C(C[4*])NC(c2c([16*])cc(F)cc2F)=NC1[13*],-0.751410961151123,1 +[16*]c1cc2cc(Br)cc([16*])c2oc1=O,-0.7488600611686707,1 +[16*]c1cccc(C)c1,-0.748751462160886,91 +[16*]c1cnc(N)nc1,-0.7457480430603027,10 +[16*]c1ccc2cc([16*])c(=O)oc2c1C,-0.742219090461731,1 +[13*][C@@H]1C[C@H](c2ccc(F)cc2)n2nc([14*])nc2N1,-0.7412599921226501,1 +[8*]CC(=O)N/N=C/c1c(C)nn([9*])c1[14*],-0.7401654124259949,1 +[5*]N1CCCCC([15*])C1,-0.7363377809524536,1 +[14*]c1cc(O)no1,-0.7300865650177002,1 +[14*]c1cc(=O)c2ccc([16*])cc2o1,-0.7287062009175619,3 +[14*]c1sc2c(=O)c([16*])cn(C)c2c1C,-0.7280181050300598,1 +[16*]c1c[nH]c2ccc(C)c([16*])c12,-0.7252225279808044,1 +[7*]C1C(=O)N2C(C(=O)O)=C3[C@@H]([15*])CCC[C@@H]3[C@H]12,-0.7192416191101074,1 +[13*]C1(C)Cc2c(N)nc(N)nc2O1,-0.7182785272598267,1 +[12*]S(=O)(=O)c1cc([16*])c(Cl)cc1Cl,-0.718055009841919,1 +[16*]c1cc(F)c(F)c(F)c1Br,-0.718055009841919,1 +[10*]N1C(=O)c2ccc([16*])cc2S1(=O)=O,-0.7179579734802246,1 +[8*]CCCCCC(=O)NO,-0.7179579734802246,1 +[12*]S(=O)(=O)c1ccc(Br)cn1,-0.7141600847244263,1 +[13*]C1(C)Cc2c(sc([14*])c2[16*])CO1,-0.7138307690620422,1 +[15*]C12CCN(CC1)CC2,-0.7120459675788879,2 +[5*]N1Cc2[nH]nc([14*])c2C1,-0.7111877202987671,1 +[1*]C(=O)C([8*])CN,-0.7109054327011108,1 +[5*]N1C[C@H]([15*])[C@@H]([15*])C1,-0.7090962583368475,11 +[14*]c1ccccn1,-0.7065723086363517,149 +[1*]C(=O)CN1C(=O)CSc2ccccc21,-0.7050361037254333,1 +[16*]c1ccc(C)c(C)c1,-0.7048644338335309,28 +[16*]c1c[nH]c2cc(O)cc(Cl)c12,-0.6988694071769714,1 +[16*]c1ccc2cnccc2c1,-0.6960949897766113,2 +[9*]n1cc2cc([16*])ccc2n1,-0.6952463984489441,2 +[8*]C[C@H](N)C(=O)O,-0.6925239562988281,5 +[8*]CS(=O)(=O)c1ccccc1,-0.6916804313659668,2 +[12*]S(=O)(=O)c1cccc(S([12*])(=O)=O)c1,-0.6812846064567566,1 +[14*]c1nc(C)nc(N)n1,-0.6809057394663492,3 +[14*]c1nn(C)c(=O)c2ccccc12,-0.6744850277900696,1 +[4*][C@H]([8*])C,-0.6742564042409261,48 +[9*]n1nc(C)n([9*])c1=O,-0.6729608774185181,1 +[9*]n1nc([14*])n2c(cc3c([16*])cccc32)c1=O,-0.6729258298873901,1 +[9*]n1nc([14*])oc1=S,-0.6685459613800049,2 +[9*]n1cnc2c(cnn2[9*])c1=N,-0.6673780679702759,1 +[5*]N1Cc2cnn(C)c2Nc2ccccc21,-0.6615118384361267,1 +[16*]c1cc(F)cc(F)c1F,-0.6609426736831665,4 +[14*]c1nc([14*])nc(N(CC)N2CCOCC2)n1,-0.6575809121131897,1 +[14*]c1coc([14*])n1,-0.6523079872131348,22 +[16*]c1ccc(S(=O)(=O)C(F)(F)F)cc1Br,-0.6519629955291748,1 +[8*]CC(C)(C)O,-0.651760482788086,5 +[16*]c1cc(C)nc2ccc3[nH]cnc3c12,-0.6510063409805298,1 +[5*]NC1=NC(=O)CS1,-0.646975576877594,1 +CSCON1C(=O)C(c2c(C)cc(C)cc2C)=C(O)C1(C)C,-0.645218014717102,1 +[9*]n1c(S)nc([14*])c1[14*],-0.6400217413902283,1 +[5*]N1CCC(c2cc3c([16*])ccnc3[nH]2)=CC1(C)C,-0.6382018327713013,1 +[16*]c1c[nH]c2c([16*])cccc2c1=O,-0.6362017393112183,1 +[14*]c1ncnc2c1Cc1ccccc1N2,-0.6318064332008362,1 +[5*]N1CCCCCC1,-0.6304439243517423,19 +[9*]n1nc([14*])c2c([16*])c3c(nc21)CC(C)(C)CC3=O,-0.6276086568832397,1 +[9*]n1ccc2ccc(Br)cc21,-0.6267796158790588,1 +[5*]NC1=CC(=O)[C@@H]([15*])[C@H](C)C1,-0.6240381002426147,1 +[15*]C1([15*])CCOC(C)(C)C1,-0.6198224425315857,1 +[8*]CC/N=C/c1ccc([16*])cc1,-0.6198224425315857,1 +[5*]N1C=CNC(=O)[C@H]1[13*],-0.6181947588920593,1 +[10*]N1Cc2c(Cl)cccc2C1=O,-0.6158730983734131,1 +[16*]c1ccc(N)nc1C,-0.6128411293029785,1 +[9*]n1c([14*])ccc([16*])c1=O,-0.6128411293029785,1 +[16*]c1cc2cc([16*])c(C)nc2cc1[16*],-0.6108088493347168,1 +[1*]C(=O)O,-0.6102691292762756,1 +[5*]N1CCC([C@H]2C[C@H]2[15*])CC1,-0.6065659523010254,2 +[5*]NC1CCCc2ccc([16*])cc21,-0.6046158075332642,2 +[7*]C1N=C(C[8*])C(=O)N(OCOC)C1=O,-0.6020913124084473,1 +[10*]N1CCn2nc([14*])cc2C1=O,-0.590836763381958,2 +[14*]c1nc2cc(Cl)c(Cl)cc2nc1[14*],-0.5834924578666687,1 +[16*]c1ccc2c(c1)N(C)C(=O)CN=C2c1cc([16*])c([16*])c([16*])c1,-0.5825639963150024,1 +[5*]N1CCC([15*])CC1,-0.5818833696081284,376 +[16*]c1cc2oc3ccccc3c2cc1[16*],-0.5813404321670532,1 +[16*]c1c[nH]c2ncc(C#N)cc12,-0.5793814659118652,1 +[9*]n1ccc2cccc([16*])c21,-0.5766654014587402,1 +[16*]c1ccc(F)cc1C,-0.571497917175293,4 +[9*]n1c([14*])cc2c1C(c1ccc(Cl)cc1)N([10*])C2=O,-0.5665864944458008,1 +[14*]c1cn2cc([16*])ccc2n1,-0.5656660795211792,1 +[14*]c1nc(C)c([14*])[nH]1,-0.5654033422470093,2 +[1*]C(=O)C1=CC(C)(C)NC1(C)C,-0.5644938548405966,3 +[4*]CC([8*])(F)F,-0.5558831691741943,2 +[10*]N1Cc2cc(Cl)cc(Cl)c2C1=O,-0.5557146072387695,1 +[9*]n1c(=O)c([16*])c2ccccn2c1=O,-0.5539883375167847,1 +[4*]CC([7*])CCC[7*],-0.5526858568191528,1 +[7*]CCCC(=C)C=C,-0.5526858568191528,1 +[16*]c1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1,-0.5502375364303589,1 +[14*]c1[nH]c2nc(N)nn2c(=O)c1[16*],-0.5490728616714478,1 +[10*]N1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C(C)(C)C)C1=O,-0.5473283529281616,1 +[10*]N1N=C(c2ccc(Cl)cc2)CCC1=O,-0.5466520190238953,2 +[14*]c1cc([16*])c2c(n1)-c1c(O)cccc1C2,-0.5445435047149658,1 +[16*]c1cc([16*])c(O)c(C=O)c1,-0.5440080165863037,1 +[15*][C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C,-0.5393704175949097,1 +[4*][C@@H](C)C[8*],-0.5313365459442139,6 +[14*]c1cc(C)c2cc([16*])ccc2n1,-0.5209814310073853,2 +[16*]c1cccc2[nH]ncc12,-0.5167659123738607,3 +[16*]c1cc(Br)ccc1F,-0.5110958218574524,2 +[5*]N1CCC([C@H]2C[C@@H]([13*])N([5*])C2)CC1,-0.5050606727600098,1 +[14*]c1ncc2c(n1)-c1c(c([16*])cn1C)C(C)(C)C2,-0.49880802631378174,1 +[16*]c1ccc(Cl)c2c1C(=O)CC2C,-0.4980762004852295,1 +[1*]C(=O)C1=C(c2ccc3c(c2)OCO3)Nc2cc([16*])ccc2C1NC,-0.4969191551208496,1 +[3*]ON=Cc1c([14*])nc2sccn12,-0.49620795249938965,1 +[5*]N1CC[C@@H]2[C@@H]([13*])Nc3ccc(C#Cc4ccc([16*])cc4)cc3[C@@H]21,-0.4952191114425659,1 +[5*]N1C=CC=C2C1=Nc1ccccc1S(=O)(=O)N2C,-0.4906442165374756,1 +[10*]N1C(=O)c2ccccc2C1(O)c1ccc2nc([14*])[nH]c2c1,-0.4843508005142212,1 +[14*]c1nc2c(c(=O)[nH]1)COCC2,-0.4794861078262329,1 +[14*]c1nccc2occc12,-0.47892308235168457,2 +[14*]c1ncnc2ccc([16*])cc12,-0.4735567569732666,10 +[14*]c1nc([14*])c2ccccc2n1,-0.4708569314744737,9 +[13*][C@@H]1Oc2cc(O)ccc2C[C@H]1[15*],-0.4674081802368164,1 +[14*]c1c[nH]c(=O)[nH]1,-0.4664350748062134,1 +[4*]C(C)CC([8*])O,-0.4663426876068115,1 +[4*]CC(C)(C)C,-0.46516749064127605,15 +[4*]CC#CCO,-0.4602595567703247,1 +[13*][C@@H]1C[C@H]2CCN1C[C@@H]2C=C,-0.45910561084747314,1 +[14*]c1cc([16*])c2cc([16*])ccc2n1,-0.45910561084747314,1 +[5*]N1CCC1,-0.45581555366516113,12 +[13*][C@@H]1O[C@@H]2CO[C@@H](C)O[C@H]2[C@H](O)[C@H]1O,-0.45325589179992676,1 +[16*]c1cc2c([16*])c3c(c([16*])c2cc1[16*])C(=O)OC3,-0.45325589179992676,1 +[5*]N1CC[C@H]2OCC[C@@]2([15*])C1,-0.4516158699989319,2 +[10*]N1C(=O)[C@@H]2C(c3ccc(Br)cc3)=NO[C@@H]2C1=O,-0.450106143951416,1 +[16*]c1ccc(F)cc1Br,-0.4495154619216919,3 +[9*]n1nnc2c([14*])nc([14*])nc21,-0.44647037982940674,4 +[1*]C(=O)[C@@H](S)C(C)C,-0.44507431983947754,1 +[5*]N1CCC2(CC1)OCc1ccccc12,-0.44126665592193604,1 +[5*]N1c2ccccc2CC(OC=O)c2ccccc21,-0.43901586532592773,1 +[9*]n1c([14*])cs/c1=N\c1c(C)n(C)n([9*])c1=O,-0.43766462802886963,1 +[16*]c1ccc2c(C)c(O)c(=O)[nH]c2c1,-0.437070369720459,1 +[5*]N1CCN[C@H]([13*])C1,-0.43686604499816895,1 +[14*]c1ccc(F)c([14*])n1,-0.434735107421875,5 +[9*]n1nc(C)c2cc([14*])sc21,-0.4298918843269348,2 +[1*]C(=O)[C@H](CCC[8*])[C@H](C)N(O)C=O,-0.4297502040863037,1 +[14*]c1nccc(C#Cc2ccc([16*])cc2)n1,-0.42954567074775696,4 +[4*][C@@H](CO)C(C)C,-0.4238852262496948,1 +[5*]N1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc([16*])c(O)cc13,-0.41784071922302246,1 +[10*]N1C(=O)c2ccccc2C2(CC(=O)N(C)N(C)C2=O)C1=O,-0.4146409034729004,1 +[12*]S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1,-0.41227686405181885,1 +[4*][C@H]([8*])CCCCCC(C)=O,-0.41227686405181885,1 +[9*]n1cc([16*])c2c([14*])ncnc21,-0.4095785617828369,1 +[4*][C@H](C(=O)NNS(=O)(=O)c1c(C)cc(C)cc1C)[C@@H](C)CC,-0.407690167427063,1 +[9*]n1nnc2ccccc2c1=O,-0.40486955642700195,1 +[14*]c1cc2c(s1)C(CCC)NCC2,-0.4011307954788208,1 +[14*]c1nc2c([16*])cc(F)cc2[nH]1,-0.4011307954788208,1 +[14*]c1nc2sc3ccccc3c2c(=O)[nH]1,-0.3984016180038452,1 +[12*]S(=O)(=O)c1ccc([16*])c(C#N)c1,-0.397807518641154,3 +[16*]c1cc([16*])c(Cl)cc1C,-0.39700448513031006,1 +[15*][C@@]12C(=C)CCC[C@@H]1Nc1c(F)cc(Br)cc12,-0.3937946557998657,1 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+[14*]c1cc(=O)c2c(O)c([16*])ccc2o1,-0.010951638221740723,1 +[16*]c1ccc(Cl)cc1F,-0.004862666130065918,4 +[14*]c1cccc(C)n1,-0.004284334182739258,10 +[9*]n1cc([16*])c2ccc(C)nc21,-0.0029036998748779297,1 +[16*]c1cc(Cl)c[nH]c1=O,-0.001970052719116211,1 +[9*]n1c([14*])cc2c1C(c1ccc(C#N)cc1)N([10*])C2=O,-0.001970052719116211,1 +[16*]c1cnc2[nH]ccc2c1[16*],-0.0013219118118286133,1 +[5*]NC1CCc2ccc([16*])cc21,-0.00027763843536376953,1 +[16*]c1ccc(Br)cc1F,0.0005581719534737724,7 +[8*]CC(C)O,0.0014178156852722168,2 +[14*]c1csc([14*])n1,0.00465992291768392,90 +[9*]n1cc([16*])c2ccc([14*])nc21,0.005915641784667969,1 +[1*]C(=O)C[C@@H](CC)[C@H](N)C([1*])=O,0.007043004035949707,1 +[5*]N1C[C@@H]2C[C@]2([15*])[C@H]1[13*],0.0073587894439697266,1 +[12*]S(=O)(=O)c1ccc2c(c1)c(=O)c([16*])cn2C,0.011236071586608887,2 +[9*]n1cnc2cc(O)cc(C(=C)C)c2c1=O,0.012823224067687988,1 +[10*]N1C(=O)C2C3C=CC(C3)C2C1=O,0.014078299204508463,3 +[9*]n1cc([16*])c([16*])c1[14*],0.015718460083007812,2 +[14*]c1nc2cc(C)c(C)cc2o1,0.01906001567840576,1 +[5*]N1CCC[C@H]([15*])C1,0.020817575000581286,21 +[14*]c1ncccn1,0.021548782076154436,28 +[8*]CCCN,0.022201836109161377,6 +[14*]c1ncnc2c([16*])cccc12,0.022980531056722004,3 +[4*]C1(C)CCN([5*])CC1,0.02451213200887044,6 +[16*]c1ccc2c(c1)CCc1nncc(=O)n1-2,0.02797865867614746,1 +[14*]c1nc2cc(C)ccc2o1,0.028733372688293457,3 +[13*][C@@H]1C=C(CO)[C@@H]([13*])O1,0.0327833890914917,1 +[4*]CC1=CS(=O)(=O)c2ccccc2C1=O,0.03430759906768799,1 +[5*]N1CCC[C@H](C)C1,0.037644267082214355,1 +[12*]S(=O)(=O)c1cccnc1[14*],0.03777515888214111,1 +[1*]C(=O)C1=C(C[4*])CS[C@@H]2[C@@H]([15*])C(=O)N12,0.03864610195159912,1 +[15*][C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4C[C@H](O)[C@@]3(C)[C@]1(C)C[C@H]2O,0.04104804992675781,1 +[14*]c1ncccc1F,0.04444191853205363,6 +[15*]C1CC1,0.04697679315955894,309 +[1*]C(=O)[C@@H]([4*])C(C)CC,0.05073869228363037,1 +[16*]c1c(O)oc2ccccc2c1=O,0.05073869228363037,1 +[6*]C(=O)NNc1nc2c(C)cccc2s1,0.05470860004425049,1 +[15*][C@H]1CCCN2CCCC[C@H]12,0.060822367668151855,1 +[4*]C1([15*])CCCC1,0.06200428009033203,10 +[5*]N1CCc2cc([16*])c([14*])nc2CC1,0.06471216678619385,1 +[1*]C(=O)C([8*])N,0.06566047668457031,2 +[16*]c1cccc(F)c1[16*],0.0668178338270921,13 +[10*]N1CC23CCC(C)(O2)C([15*])C3C1=O,0.06729757785797119,1 +[6*]C(=O)N/N=C1\C[C@H]2CC[C@]1(C)C2(C)C,0.06729757785797119,1 +[15*][C@H]1[C@H]([15*])CC[C@@H]1[15*],0.0699000358581543,1 +[10*]N1C[C@@H](C)[C@H]([13*])OCc2cn(nn2)CCCC1=O,0.0706031322479248,1 +[16*]c1cc(I)c([16*])c(I)c1,0.07242083549499512,1 +[16*]c1ccc(P(C)(C)=O)nc1,0.07308590412139893,1 +[9*]n1c(N)nc2cc([16*])cnc21,0.07308590412139893,1 +[10*]N1C(=O)C([13*])N([10*])C1=O,0.07588070631027222,2 +[16*]c1cc([16*])c(O)c(Br)c1,0.07903003692626953,1 +[4*]CC(C[4*])C[8*],0.07903003692626953,1 +[12*]S(=O)(=O)c1ccccc1[16*],0.08656509717305501,12 +[5*]N1CCc2nn(C)c(=O)cc2C1,0.08915042877197266,1 +[14*]c1cc(C)nc(C)n1,0.09111809730529785,2 +[16*]c1c[nH]c2c(O)nc(N)nc12,0.09238338470458984,1 +[16*]c1ccc2c(=O)ccoc2c1,0.09564197063446045,1 +[3*]O/N=C1\CCCCCCCCCCC(=O)NCCC1,0.09807658195495605,1 +[7*]CC1=C2N([10*])C(=O)CC2(C)CCC1,0.09819698333740234,1 +[9*]n1cc2c(n1)C(F)(F)CC2(C)F,0.10030877590179443,1 +[16*]c1ccc(C)c(F)c1F,0.10210919380187988,1 +[15*]C1CCc2cc([16*])ccc2C1,0.10361981391906738,2 +[5*]N1CCOCC1,0.11148686994586074,342 +C[n+]1ccc2c(c1)[nH]c1ccc(O)c(Br)c12,0.11206972599029541,1 +[5*]N1CCC2(CC1)CN(C)CC[C@H]2[15*],0.11284971237182617,1 +[9*]n1cc([16*])c2ccccc2c1=O,0.11438417434692383,2 +[3*]OCOP(=O)(O)O,0.11781454086303711,2 +[14*]c1cc([16*])c2n1CCOC2,0.11953691641489665,3 +[4*][C@@H]([8*])CC,0.11953691641489665,3 +[14*]c1oc2ncnc([14*])c2c1[16*],0.12637460231781006,1 +[5*]N1CCc2c([nH]c3ccc(O)cc23)C1,0.13303494453430176,1 +[9*]n1c([14*])cc2cc([16*])ccc21,0.13523435592651367,2 +[14*]c1ncsc1[14*],0.13586270809173584,1 +[7*]C1C(=O)NC(=S)NC1=O,0.13795948028564453,2 +[5*]N1C[C@@H]2N[C@H](C1)[C@@H]2[15*],0.13997232913970947,1 +[16*]c1ccc(C2C(C#N)=C(N)Oc3c2sc2nc(C)cc(C)c32)cc1,0.14239823818206787,1 +[16*]c1ccc(C#Cc2ccccc2)c([16*])c1,0.1441657543182373,1 +[16*]c1c(Cl)cccc1Cl,0.1480284090395327,27 +[1*]C(=O)C[C@H](N)C[8*],0.15031123161315918,8 +[12*]S(=O)(=O)CC,0.1540215565608098,13 +[16*]c1ccc(S(C)(=O)=O)cc1,0.16060797373453775,24 +[16*]c1cc(C)c([16*])c(C)c1,0.17040474274579218,17 +[14*]c1cc([16*])c([14*])s1,0.178342410496303,7 +[14*]c1ncnc2sc(C)c(C)c12,0.17918407917022705,1 +[14*]c1nc(C)cnc1C,0.17960131168365479,1 +[5*]N1CCOc2c(O)cc([16*])cc2C1,0.17960131168365479,1 +[14*]c1cnc2cncc([16*])c2n1,0.18099570274353027,1 +[4*]CC(C)C[8*],0.18100881576538086,2 +[16*]c1c(C)[nH][nH]c1=O,0.18404746055603027,2 +[14*]c1nc([14*])c2sc([14*])cc2n1,0.1862102746963501,4 +[15*]C1CCN(C)CC1,0.18626771654401506,28 +[9*]n1nc([14*])c([16*])c1[14*],0.18682517111301422,8 +[14*]c1cc([14*])on1,0.19222772121429443,32 +[4*]CC(=O)C[8*],0.19521033763885498,1 +[9*]n1cc(Cl)c2cc([16*])ccc21,0.19521033763885498,1 +[14*]c1nc2c(c(=O)[nH]1)CCCN2C,0.19737380743026733,2 +[4*]CC(=O)C(F)(F)C(F)(F)F,0.2002190351486206,1 +[16*]c1cccnc1,0.2028054736909412,168 +[14*]c1ccnc([14*])n1,0.2030616601308187,60 +[9*]n1cnnn1,0.20641441345214845,10 +[8*]CN1C(=O)COc2c(Cl)cc(Cl)cc21,0.20918214321136475,1 +[16*]c1cc([16*])cc(F)c1,0.21015878518422446,12 +[13*][C@H]1COc2cc(Br)ccc2O1,0.21035552024841309,1 +[13*][C@H]1O[C@@H]1[13*],0.21350574493408203,2 +[16*]c1c([16*])c(=O)c1=O,0.21537133057912192,6 +[14*]c1oc2cc([16*])ccc2c(=O)c1[16*],0.21595138311386108,2 +[13*][C@H]1NC[C@H](C(=C)c2ccc([16*])cc2)[C@@H]1[15*],0.2186044454574585,1 +[5*]N1CC=C(c2c(C)[nH]c3ccc(Cl)cc23)CC1,0.2218620777130127,1 +[14*]c1nc([14*])c2cccnc2c1O,0.22581243515014648,2 +[14*]c1nc2c(=O)[nH]c3cc([16*])ccc3c2[nH]1,0.22636735439300537,1 +[16*]c1ccccc1Cl,0.22690225416614163,93 +[14*]c1nc2c([16*])c([14*])ncn2n1,0.22753047943115234,1 +[4*][C@@H](CCC(=O)O)C(N)=O,0.22755277156829834,1 +[14*]c1cc(C)n2nc([14*])c(S(=O)(=O)c3ccccc3)c2n1,0.22849750518798828,1 +[14*]c1nsc([14*])n1,0.22977924346923828,6 +[5*]NC1=NC2CS(=O)(=O)CC2S1,0.2337871789932251,1 +[14*]c1cc(=O)c2c(F)cc(F)cc2[nH]1,0.23786580562591553,1 +CN1CCc2cccc3c2[C@H]1Cc1ccc2c(c1-3)OCO2,0.23855721950531006,1 +[9*]n1cc([16*])c2cc(F)cnc21,0.24050819873809814,1 +[16*]c1ccc2c(c1)C(c1cccc(F)c1)Oc1cccc([16*])c1-2,0.24290454387664795,1 +[9*]n1c([14*])c(Cl)c2c(Cl)cc([14*])nc21,0.2431565523147583,1 +[16*]c1cc2ccccc2nc1O,0.24507582187652588,1 +[16*]c1ccc2cn[nH]c2c1,0.2465282678604126,3 +[5*]N1CCN(C)[C@@H](C)C1,0.251162052154541,1 +[13*][C@@H]1C=C[C@@H]([13*])O1,0.25148677825927734,1 +[9*]n1cc(F)c(=O)[nH]c1=O,0.25148677825927734,1 +[14*]c1cc2ncnc([14*])c2cn1,0.2537182569503784,1 +[1*]C(=O)[C@H]([4*])C[8*],0.25454828955910425,11 +[5*]N1Cc2ccc([16*])cc2C1,0.25457942485809326,1 +[9*]n1c([14*])nc([14*])c1[14*],0.25731440385182697,3 +[10*]N1C(=O)c2ccccc2C2(CC(=O)N(C)C2=O)C1=O,0.2588876485824585,1 +[5*]N1CC[C@@]([15*])(O)[C@H]1C,0.25938618183135986,1 +[3*]ON=C(N)c1ccccn1,0.26077842712402344,1 +[14*]c1cc(N)ncn1,0.2624232769012451,3 +[14*]c1[nH]c2c(C#N)cnn2c(=O)c1[16*],0.2624478340148926,1 +[5*]N1c2c(N)nc(N)nc2CCC1[13*],0.2672428488731384,2 +[15*][C@H]1CN2CCC1CC2,0.2734685738881429,3 +[14*]c1sc(C)c(C)c1[16*],0.27384310960769653,2 +[4*]C([8*])C[8*],0.2760321895281474,6 +[6*]C(N)=O,0.27786484656975285,171 +[9*]n1cc2c(N)ncnc2n1,0.27943193912506104,1 +[9*]n1cc([16*])c(=O)n2nc([14*])nc12,0.2803525924682617,1 +[14*]c1noc2c1CCCCC2,0.28054678440093994,1 +[14*]c1nccs1,0.2808734982512718,43 +[15*]C1CC=C(c2ccccc2S(C)(=O)=O)CC1,0.2817651033401489,1 +[14*]c1csc(N/N=C/c2cccc([16*])c2)n1,0.29230523109436035,1 +[12*]S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C,0.2989891767501831,1 +[16*]c1ccc(C2=NNC(=O)CC2)cc1,0.3002420663833618,1 +[13*]C1CC(=O)c2cc(Cl)ccc2O1,0.30113697052001953,1 +[15*][C@H]1C[C@@H]([15*])C1,0.3014928499857585,3 +[3*]OC1=C(c2cccc(Cl)c2)C(=O)OC1,0.3033316135406494,1 +[4*]CCCC1CCCc2c([16*])cccc21,0.30721771717071533,1 +[14*]c1cc2cc([N+](=O)[O-])ccc2n1C,0.30928242206573486,1 +[14*]c1ccc(F)cn1,0.31033451216561453,7 +[14*]c1nc2cncc(C)c2[nH]1,0.32058656215667725,1 +[8*]CC1OC(=O)c2cc([16*])c([16*])cc21,0.32229936122894287,1 +[16*]c1ccc2c(c1Cl)CCCO2,0.3253716230392456,1 +[6*]C(=O)NN(C([6*])=O)C(C)(C)C,0.3253716230392456,1 +[16*]c1ccc2c(c1)NC(=O)C2,0.3260522484779358,2 +[15*]C1COc2c([16*])cccc2C1,0.3261672258377075,1 +[16*]c1ccc(=O)oc1,0.3314419984817505,1 +[14*]c1nnc(C)n2c1cc1sccc12,0.33180856704711914,1 +[5*]N1CCC(N)C1,0.33209872245788574,1 +[9*]n1cc([16*])c(=O)c2c(F)cc([16*])cc21,0.33209872245788574,1 +[9*]n1cc(Cl)c(=S)[nH]c1=O,0.3378481864929199,1 +[14*]c1ccc2c(n1)N[C@@H](C)CC2,0.3434215784072876,1 +[16*]c1cc(O)c2c3c(c(=O)oc2c1)CCC(C)C3,0.34373939037323,1 +[8*]CCCC(C)C([8*])C,0.34373939037323,1 +[14*]c1cc2c([14*])ncc([16*])c2s1,0.34483444690704346,1 +[14*]c1ccc2nc([14*])[nH]c2n1,0.34882569313049316,1 +[14*]c1scc(C)c1[16*],0.3516467809677124,2 +[10*]N1CCC([15*])C1=O,0.3522164821624756,2 +[16*]c1c(C)sc2ccccc12,0.3524259328842163,1 +[12*]S(=O)(=O)c1ccc(F)c(Cl)c1,0.3531867265701294,1 +[16*]c1cnc2[nH]cc([16*])c2c1,0.3539351224899292,3 +[14*]c1oc2ccc([16*])cc2c1[16*],0.3560947418212891,5 +[13*]C1OCCO1,0.35646875699361164,3 +[14*]c1nc([14*])c2ccncc2n1,0.358941912651062,1 +[16*]c1ccc2nccn2c1,0.36125051975250244,2 +[1*]C(=O)C([8*])[8*],0.36236441135406494,8 +[14*]c1cc([14*])[nH]n1,0.3679788762872869,22 +[15*]C1CC(C)(C)NC(C)(C)C1,0.36947414875030515,5 +[1*]C(=O)/C(=C/OC)[C@H]1C[C@@H]2N(CC[C@]23Nc2ccccc2C3=O)C[C@H]1[15*],0.36960136890411377,1 +[16*]c1c(O)c2ccccc2oc1=O,0.37152236700057983,4 +[16*]c1cc(Cl)c([16*])cc1F,0.3722372055053711,4 +[4*]CC(=O)n1c2c(c3ccccc31)CCCC2,0.3737175464630127,1 +[4*]C(C)C([6*])=O,0.3746976852416992,2 +[8*]CC/N=C\c1cc(Cl)ccc1O,0.3748786449432373,1 +[15*][C@H]1CCOC1=O,0.3752821683883667,2 +[16*]c1ccc(F)cc1[16*],0.381542854309082,25 +[16*]c1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(C3=CCCOC3)nc(F)c1O2,0.38165128231048584,1 +[5*]N1CCCN(C=O)CC1,0.3840714693069458,1 +[14*]c1nc2c(s1)COCC2,0.3851107358932495,1 +[5*]N1CCC2(CCCO2)CC1,0.3851436376571655,1 +[4*]CCCC([8*])(C[4*])C(C)C,0.3855065107345581,1 +[1*]C(=O)CN1C(=O)C([7*])Oc2ccccc21,0.38553762435913086,1 +[4*]CC#N,0.38660588264465334,10 +[14*]c1cc2c([14*])nccc2[nH]1,0.38760411739349365,1 +[4*]C1([13*])NC(=O)N([10*])C1=O,0.393094003200531,2 +[5*]N1CCCC[C@@H]1[13*],0.39357519149780273,4 +[16*]c1cc(Br)cc([16*])c1[16*],0.3957580327987671,1 +[5*]N/C(=N\O)c1ccc([14*])nc1,0.3959157466888428,2 +[16*]c1ccc(C)c([16*])c1,0.3984395195456112,34 +[9*]n1c(=O)c([16*])cc2cnc([14*])nc21,0.3989839553833008,2 +[14*]c1nc2ccc(Br)cn2c1[N+](=O)[O-],0.40231776237487793,1 +[16*]c1cnc2cc([16*])ccc2c1,0.4041121006011963,2 +[8*]CC(C)C,0.41089813076719944,49 +[14*]c1[nH]cnc1C,0.41100162267684937,2 +[14*]c1nc2sc3ccccc3n2c1[14*],0.4119807481765747,1 +[16*]c1coc2c([16*])c(O)ccc2c1=O,0.41887474060058594,1 +[14*]c1cnc2[nH]cc([16*])c2n1,0.42405112584431964,3 +[14*]c1cc([16*])cc(=O)[nH]1,0.4293229579925537,1 +[16*]c1cnn(C)c1Cl,0.4293229579925537,1 +[9*]n1cc2nc([14*])nc([14*])c2n1,0.42934882640838623,1 +[5*]N1CCc2cc([16*])ccc2C(O)C1,0.4319394826889038,1 +[16*]c1cc([16*])cc([N+](=O)[O-])c1,0.4333639144897461,3 +[5*]N1CCN([10*])C(=O)C1,0.43759197658962673,9 +[10*]N1C(=O)C2CC=CCC2C1=O,0.43918804327646893,3 +[16*]c1ccc2c(c1)N(C)CC2,0.4398118257522583,1 +[14*]c1sc2ncccc2c1N,0.4428046941757202,1 +[15*][C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12,0.44450485706329346,1 +[7*]CCC(=O)O,0.44450485706329346,1 +[14*]c1cc([16*])c2c(n1)-c1ccccc1OC2,0.4467434883117676,2 +[14*]c1cn2ccc([16*])cc2n1,0.4525805711746216,4 +[16*]c1cc(C)cc(C)c1[16*],0.4527547359466553,4 +[5*]N1CC[C@@H]2O[C@H]([13*])CC[C@@H]21,0.45297348499298096,1 +[5*]N1CCC2(CC1)CN([5*])c1c(O)c(F)cc(Cl)c12,0.4604254961013794,1 +[16*]c1ccc2c(c1)C(N1CCCC1)c1cc([16*])cnc1C=C2,0.4633826017379761,1 +[14*]c1ncc([16*])cn1,0.4646874869742045,41 +[15*][C@@H]1CNC[C@H]([15*])C1,0.4667937159538269,2 +[14*]c1ccc(C)c([14*])n1,0.4702425003051758,3 +[14*]c1nn2c([14*])nnc2c2ccccc12,0.47195470333099365,1 +[6*]C(=O)C([7*])C#N,0.47613441944122314,1 +[14*]c1n[nH]c(=O)c(/C(=N/Nc2cc([16*])c([16*])c([16*])c2)c2cc([16*])c([16*])c([16*])c2)n1,0.4810398817062378,1 +[5*]N1CCC2(CC1)OC([13*])Cn1ccnc12,0.4824312925338745,1 +[15*]C1C2(C)CCC(C2)C1(C)C,0.48666250705718994,2 +[4*]CC(C)(C)O,0.4885474613734654,7 +[14*]c1nc(I)c2c(n1)NC(=O)C2(C)C,0.48988425731658936,1 +[5*]N1Cc2cccc([16*])c2Oc2ncccc21,0.4924381971359253,1 +[14*]c1nc([14*])nc(N)n1,0.4927974428449358,7 +[14*]c1nnc(N)s1,0.49295270442962646,1 +[9*]n1ncc2ccc([16*])cc21,0.49443161487579346,1 +[5*]N1COc2c(C)cccc2C1,0.4986690282821655,1 +[6*]C(=O)CC(C)C,0.4991711378097534,2 +[14*]c1noc2cc([16*])ccc12,0.5025943517684937,1 +[14*]c1nc2cc([16*])ccc2s1,0.5066667397816976,3 +[5*]N1C[C@@H]2CC=C(c3ccc([16*])cc3)[C@@H]2C1,0.5084353685379028,1 +[5*]N1CCC2(CC1)OC(=O)N([10*])C[C@@H]2[15*],0.5115638971328735,1 +[5*]N1C(N)=NC(N)=NC1[13*],0.5153578519821167,1 +[16*]c1cc2cnc(C)nc2nc1N,0.5154944658279419,1 +[10*]N1C(=O)C2ON(c3ccccc3)C([13*])C2C1=O,0.516135573387146,1 +[14*]c1cc(N)c([14*])s1,0.5163031816482544,1 +[15*][C@@H]1CCOC1,0.5202178955078125,2 +[5*]N1C[C@@H](C)[C@H]([15*])CN(C)C(=O)c2ccc([16*])cc2OC[C@H]1C,0.5285073518753052,1 +[9*]n1cncc1[14*],0.5289419492085775,3 +[14*]c1ncnc2c1C(c1ccccc1)c1ccc3ccccc3c1O2,0.531556248664856,1 +[9*]n1c(N)cc(=O)[nH]c1=S,0.5329290628433228,1 +[9*]n1nc(C)c2c1C=C1Oc3c([16*])c(O)c(C)c(O)c3[C@@]1(C)C2=O,0.5452274084091187,1 +[16*]c1cc2ncc([16*])c(O)c2cc1[16*],0.549871563911438,1 +[5*]N1CCC2(CCC(=O)N([10*])C2)CC1,0.5523797273635864,1 +[14*]c1nc2cc(F)c(F)cc2s1,0.5526801347732544,1 +[16*]c1cnc(N)c([16*])c1,0.5545410315195719,6 +[14*]c1sc2nnc(Cl)c(C)c2c1N,0.5580488443374634,1 +[14*]c1ncnc2[nH]ncc12,0.5584761301676432,3 +[14*]c1ncnc2cc([16*])c3c(c12)OCCO3,0.5620135068893433,2 +[8*]CC1=NNC(=O)[C@@H](C)N1,0.5622047185897827,1 +[1*]C(=O)[C@H](N)C[4*],0.5629791021347046,1 +[6*]C(=O)CCl,0.5724369883537292,2 +[14*]c1cc([16*])c2cc(C)cc(C)c2n1,0.576480507850647,1 +[16*]c1ccc2c(c1)N(CC(C)C)C(=O)CO2,0.5803550481796265,1 +[9*]n1cnc2ccccc21,0.581184196472168,5 +[15*][C@H]1CC[C@H]([15*])[C@H]([15*])C1,0.582748293876648,2 +[8*][C@@H](O)[C@@H](N)CO,0.586004376411438,1 +[10*]N1C[C@H]([15*])C[C@H]([15*])C1=O,0.5860618352890015,1 +[16*]c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21,0.5860618352890015,1 +[13*][C@@H]1Oc2cc([16*])ccc2C(=O)[C@H]1[15*],0.5899027585983276,1 +[9*]n1cnc2ccc(Cl)cc21,0.5912657976150513,1 +[16*]c1cccc2ncccc12,0.5928727388381958,4 +[14*]c1nc([14*])c2nccnc2n1,0.597638726234436,1 +[13*]C1(C)SC(=O)C(C)=C1O,0.5980478525161743,1 +[14*]c1ncncc1[16*],0.6024088178362165,7 +[14*]c1ncccc1C,0.6029806137084961,4 +[14*]c1nc(N)cc(N)n1,0.6030726432800293,3 +[6*]C(=O)N/N=C/c1ccc([16*])c([16*])c1,0.60454261302948,1 +[1*]C(=O)[C@@H]([4*])CCC(=O)O,0.6047517776489257,5 +[14*]c1ncccc1[16*],0.6091835839407784,28 +[9*]n1c(C)c(C)c2cc([16*])ccc21,0.6092414458592733,3 +[4*]C([8*])C,0.6169861847499631,53 +[10*]N1C(=O)c2ccccc2C1(O)c1ncc[nH]1,0.6195489168167114,1 +[16*]c1ccc(Cl)cc1Cl,0.6250022252400717,60 +[14*]c1nc(C)c([14*])o1,0.6254206895828247,1 +[8*]CCCCCCCCCCC,0.6258540153503418,2 +[14*]c1ncnc2cc3c(cc12)OCCCO3,0.6272958517074585,1 +[9*]n1c([14*])cc2ccccc21,0.631847103436788,3 +[9*]n1c(=O)ccc2ncc(F)cc21,0.6326738595962524,1 +[3*]ONCC[4*],0.6331201791763306,1 +[5*]N1CCO[C@H]2CCC(F)(F)[C@@H]21,0.6341713666915894,1 +[5*]N1C[C@@H](C)[C@H]([13*])Oc2cc([16*])ccc2S1(=O)=O,0.6360324621200562,1 +[14*]c1nc2c(F)c(F)ccc2[nH]1,0.6369103193283081,1 +[13*][C@H]1[C@@H]([15*])CC(=O)N1C,0.6390424966812134,1 +[16*]c1ccc(C#N)cc1Cl,0.6411283016204834,2 +[5*]N1C(=S)N([10*])C(=O)C1[13*],0.6443900465965271,2 +[14*]c1cc2cc(C)cc(C)c2[nH]1,0.6462560892105103,1 +[16*]c1cc([16*])c(F)cc1[16*],0.6465847969055176,5 +[4*]CC([8*])C[4*],0.6477664709091187,2 +[4*]C(CC)C1=Nc2cccc(F)c2S(=O)(=O)N1[5*],0.6500829458236694,1 +[5*]N1CCCC1,0.6515012798887311,132 +[16*]c1ccc2cc1COC/C=C/COCc1coc(c1)-c1ccnc(n1)N2,0.6539229154586792,1 +[14*]c1nc2cc(C)c(Br)c(C)n2c1[14*],0.6545006632804871,2 +[16*]c1ccc(F)cc1N,0.654539942741394,1 +[16*]c1cc(C)nc2ccccc12,0.6559278488159179,5 +[16*]c1cccc(Cl)c1[16*],0.6631869077682495,2 +[5*]N1CC([13*])([13*])OC(C)(C)C1,0.669326901435852,1 +[9*]n1c(=O)c2nc([14*])[nH]c2n([9*])c1=O,0.6719484329223633,4 +[14*]c1nc2c([16*])cccc2[nH]1,0.6764655113220215,5 +[16*]c1ccc([16*])c(/C=N\O)c1,0.6770633459091187,1 +[9*]n1nnc2ccc([16*])cc21,0.6787891387939453,2 +[13*]C1Cc2ccc(S(=O)(=O)CCC(F)(F)F)cc2CN1,0.6825665235519409,1 +[4*]CC1c2ccc([16*])cc2CCN1[5*],0.6912277936935425,1 +[16*]c1cc(C)cc([16*])c1N,0.6946769952774048,1 +[5*]NC(S)=Nc1ccccc1[16*],0.6955355405807495,1 +[12*]S(=O)(=O)c1ccc(Cl)c(Cl)c1,0.6963216066360474,1 +[14*]c1c(C)c2c(N)nc(N)nc2n1C,0.6985551118850708,1 +[9*]n1c([14*])nnc1S,0.6992086172103882,4 +[12*]S(=O)(=O)c1ccccc1,0.7047010064125061,32 +[14*]c1nn2c([14*])nnc2s1,0.7051045417785644,5 +[12*]S(=O)(=O)c1ccc2c([14*])nccc2c1,0.7125192880630493,1 +[15*]C1Cc2ccc([16*])cc2C1,0.721552848815918,2 +[14*]c1nncn1C,0.7229167620340983,3 +[5*]N1c2ncccc2C(=O)N(C)c2ccc([14*])nc21,0.7280865907669067,1 +[5*]N1C[C@@H](N=[N+]=[N-])C[C@H]1C#N,0.7326513528823853,1 +[16*]c1ccc2ccncc2c1,0.7378164529800415,1 +[16*]c1c(C)noc1C,0.7379721069335937,25 +[14*]c1nc(C)cs1,0.7396849632263184,5 +[14*]c1ncccc1/C(=N/O)N1Cc2ccccc2C1,0.7417336702346802,1 +[5*]N1CN([5*])c2nc3ccccc3n2C1,0.7426751852035522,1 +[10*]N1CCc2ncccc2NC1=O,0.7457011938095093,1 +[10*]N1Cc2c(cc(Cl)c3[nH]c(=O)n(C)c23)C[C@@H]([15*])C1=O,0.7457011938095093,1 +[15*]C1CCC(O)CC1,0.7463884353637695,5 +[5*]NC(=N)S[11*],0.7471953630447388,1 +[4*]C1(C)CC1,0.7487921714782715,2 +[12*]S(=O)(=O)c1ccc2ccccc2c1,0.7489012990679059,7 +[13*][C@@H]1CC(O)c2c([16*])c(C)c(O)c(C=O)c2O1,0.7518121004104614,1 +NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc4ncccc4c32)cc1,0.7540675401687622,1 +[14*]c1nc2cc(F)ccc2[nH]1,0.7556355794270834,3 +[14*]c1ncnc2ccccc12,0.7567606767018636,3 +[5*]N[C@H]1c2ccccc2C[C@H]1O,0.7599447965621948,1 +[13*]C12CCC([15*])(CC1)CO2,0.7611618638038635,2 +[15*]C12CCC([15*])(CC1)OC2,0.7611618638038635,2 +[4*][C@H](C=O)CCCC,0.7620142698287964,1 +[14*]c1cc(=O)n(C)c(N)n1,0.7633613348007202,1 +[14*]c1cccnn1,0.7639966692243304,7 +[5*]N1CC[C@H]2Cc3c(cnn3[9*])C[C@]2([15*])C1,0.7649022340774536,1 +[16*]c1ccc(C#N)nc1,0.768310546875,2 +[4*]C[C@H]([4*])[8*],0.7701324462890625,5 +[1*]C(=O)/C(=N/OC)c1ccccc1[16*],0.7747239470481873,2 +[16*]c1ccc(C)c(C#Cc2cnc3ccnn3c2)c1,0.7813454866409302,1 +[1*]C(=O)n1nc(C)cc1C,0.7822340726852417,1 +[16*]c1cccc(F)c1F,0.782808780670166,7 +[9*]n1c(=O)c(C)nc2cnc([14*])nc21,0.7867422103881836,2 +[16*]c1ccc(/C=N/O)c([16*])c1[16*],0.7904845476150513,1 +[15*][C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,0.7905267477035522,1 +[15*]C1CC(C)CC(C)(C)C1,0.7906333208084106,2 +[16*]c1cccc([16*])c1C,0.7911198479788644,7 +[4*]C(C)C,0.7918451568226755,162 +[16*]c1cc(C)nc2ccc3nc[nH]c3c12,0.7943485975265503,1 +[9*]n1c(=O)c2c3c(sc2n2c(C)nnc12)COC([13*])C3,0.795343279838562,1 +[16*]c1cc([16*])cc(/C=N/c2cc(C)c(O)cc2[16*])c1,0.7966135740280151,1 +[14*]c1cc(=O)c2c(O)cccc2o1,0.7984892129898071,1 +[4*]CC([8*])O,0.8002400716145833,15 +[14*]c1n[nH]c(=O)c2c1CCCC2,0.8008521795272827,4 +[5*]N1C[C@H]2C[C@H]2CC(=C)[C@H]1[13*],0.8025435209274292,1 +[12*]S(=O)(=O)c1ccc([16*])c(C)c1,0.8063839673995972,1 +[14*]c1ccc2ncc([16*])c([16*])c2n1,0.8203200101852417,1 +[16*]c1cc(Cl)c(O)c(Cl)c1,0.8203200101852417,1 +[16*]c1ccc([16*])c(F)c1,0.8226963986632645,93 +[16*]c1cnc2c(S(C)(=O)=O)cnn2c1,0.8234070539474487,1 +[15*]C1C(=O)c2ccccc2C1=O,0.8236984014511108,1 +[8*]CCO,0.8275344283492477,27 +[6*]C(=O)S[11*],0.828513503074646,1 +[9*]n1c(C)c([16*])c2ccccc21,0.8300048112869263,1 +[5*]N1CCO[C@@H]([13*])C1,0.8304823637008667,4 +[4*]CCC[C@@]([8*])(C#N)C(C)C,0.8304992914199829,1 +[6*]C(=O)n1ccc2ccc([16*])cc21,0.831346869468689,1 +[16*]c1ccc2c(c1)cc1n2CCN(C)/C1=N\C,0.8340317010879517,1 +[9*]n1c([14*])nc2ccccc21,0.8363149166107178,24 +[1*]C(=O)C([4*])C,0.8367180002146754,29 +[13*][C@@H]1COCCN1C,0.8388360738754272,1 +[14*]c1cnc2cc(F)ccn12,0.8401340246200562,1 +[4*]C[C@@H]([4*])[8*],0.8416427373886108,4 +[14*]c1cc([14*])n(C)n1,0.8451059004839729,17 +[14*]c1ccc2ncc(F)c([16*])c2n1,0.8462276458740234,3 +[14*]c1cc(=O)c([16*])c(O)o1,0.8466867208480835,1 +[14*]c1nc2cc(Cl)ccc2[nH]c1=O,0.8533192873001099,1 +[16*]c1cccc2ccoc12,0.8543760776519775,2 +[4*]CCC(C)C,0.8546977996826172,20 +[5*]NC1=NC(C)(C)CO1,0.8586210012435913,1 +C[C@H]1C/C=C/[C@@H](O)[C@@H](O)CCC(=O)Cc2cc(O)cc(O)c2C(=O)O1,0.8628391027450562,1 +[14*]c1nc([14*])c2c(n1)OC(C)(C)CN(C)C2=O,0.8680952787399292,1 +[14*]c1cc(=O)n2c3c(sc2n1)CCCC3,0.8694640398025513,1 +[1*]C(=O)[C@H](C[8*])C[C@H](O)C[4*],0.8713408708572388,2 +[14*]c1nc([14*])c(C)o1,0.8790491739908854,15 +[4*][C@@H]([8*])CC(=O)O,0.880859375,3 +[16*]c1cccc(/C(C)=N/OC)c1,0.8822504281997681,1 +[1*]C(=O)C([4*])CC,0.8838894367218018,4 +[15*][C@@H]1C[C@@H]1[15*],0.885391354560852,4 +[7*]CC([8*])CC,0.886501669883728,1 +[14*]c1sc2ccccc2c1Cl,0.8869505882263183,5 +[4*]C1([15*])CCN([5*])CC1,0.8872716426849365,4 +[8*]CC([8*])C(C)(C)C,0.888630747795105,1 +[14*]c1nc2cccnc2nc1[14*],0.8888787031173706,1 +[8*]CC([8*])C#N,0.8889120221138,2 +[13*]C1NCCC2c3cccc(Br)c3NC12,0.8900617361068726,1 +[14*]c1oc2c([16*])c(O)ccc2c(=O)c1[16*],0.8917323350906372,1 +[9*]n1c([14*])cc([16*])c1C,0.8940348625183105,8 +[9*]n1ncc([14*])n1,0.8973580598831177,1 +[10*]N1C(=O)CC([13*])S/C1=N\c1ccccc1[16*],0.8980230093002319,1 +[14*]c1nccc2cc([16*])c([16*])cc12,0.8990708589553833,2 +[14*]c1c([16*])c2cc([16*])ccc2n1C,0.9098349809646606,2 +[14*]c1nc2cc([16*])ccc2c(=O)[nH]1,0.911530613899231,1 +[4*][C@]1(c2ccc(Cl)cc2)c2c(F)cc([16*])cc2C(=O)N1[10*],0.9117227792739868,1 +[15*]C1CCC[C@H](C)C1,0.9148494005203247,1 +[14*]c1nnc2n1N=C(c1ccc3c(c1)OCO3)CS2,0.9170297384262085,1 +[4*]CC(N)(CO)CO,0.9171527624130249,1 +[9*]n1c(=O)c2ccccc2n([9*])c1=O,0.9173574447631836,3 +[5*]N1CCCc2c1ncc([16*])c2Cl,0.9176596403121948,1 +[4*]C([8*])(C(F)(F)F)C(F)(F)F,0.9198981523513794,2 +[5*]N1CC[C@]([15*])(S(=O)(=O)c2ccc(F)cc2)C1,0.9198981523513794,2 +[16*]c1ccc([16*])c(C)c1C,0.9231470823287964,1 +[14*]c1nc([14*])n2c1CCO[C@H](C)C2,0.9241353273391724,1 +[9*]n1ccc2cc([16*])c([16*])cc2c1=O,0.9376338720321655,1 +[9*]n1c2c(c([14*])nc1=O)CCC2,0.9399274587631226,2 +[1*]C(=O)C(C)(C)C,0.9447673998380962,19 +[13*]C1CC(=O)NS1(=O)=O,0.9448496699333191,2 +[13*]C1CC(c2ccc(Cl)cc2)=NN1,0.9466205835342407,1 +[4*]C(C)C#Cc1cnc([14*])s1,0.9472544193267822,2 +[13*]C1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O,0.9496439695358276,1 +[12*]S(=O)(=O)c1cc(Cl)c([16*])cc1F,0.9500809907913208,1 +[10*]N1CC(=O)N2[C@H]([13*])[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]2([13*])C1=O,0.9523566961288452,1 +[10*]N1CC(=O)N2[C@H]([13*])[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]2([15*])C1=O,0.9523566961288452,1 +[12*]S(=O)(=O)c1ccc(C)c([16*])c1,0.9592803001403809,5 +[14*]c1nc2c(s1)Cc1cc(F)ccc1-2,0.9599679708480835,1 +[5*]N[C@@H]1CCCc2cc([16*])ccc21,0.960830569267273,1 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+[14*]c1ncc(F)c([14*])n1,1.0271227576515891,11 +[16*]c1ccc2sc(=O)oc2c1,1.0304070711135864,1 +c1ccc(C2C3=C(CCCC3)Nc3ncn4ncnc4c32)cc1,1.03359854221344,1 +[4*]CCCC(=O)CC,1.0351744890213013,1 +[16*]c1cc([16*])c([16*])c(Cl)c1,1.03533136844635,2 +[1*]C(=O)C(C[4*])C[8*],1.0371063947677612,1 +[5*]N1CCC2(CC1)OCCc1cc(F)sc12,1.0371063947677612,1 +[16*]c1cc(Cl)ccc1Cl,1.0372308492660522,8 +[9*]n1c([14*])nc2c(C)cc(C)nc21,1.0374104181925456,3 +[1*]C(=O)[C@@H]([4*])CC(C)C,1.0376472473144531,23 +[14*]c1nc2ccccc2o1,1.0382923126220702,15 +[14*]c1n[nH]c(C)n1,1.043395757675171,2 +[14*]c1n[nH]c2cc([16*])ccc12,1.0444656213124592,6 +[14*]c1csc(N)n1,1.047289530436198,3 +c1ccc2c(c1)CN1CCc3c([nH]c4ccccc34)C21,1.0476595163345337,1 +[4*]CC(O)C[8*],1.0493823460170202,14 +[8*]C([8*])O,1.0500308588931435,19 +[15*][C@@H]1CCC(F)(F)C1,1.0504831075668335,1 +[16*]c1cnc2n(c1=O)C(C)CCC2=NNc1ccccc1,1.0514956712722778,1 +[4*]CCF,1.053783757346017,7 +[1*]C(=O)[C@@H]([4*])[8*],1.0542934735616047,3 +[5*]N1CCSC(C)(C)[C@@H]1[13*],1.055689811706543,2 +[16*]c1c[nH]c2cc(Cl)ccc12,1.0558842420578003,1 +[5*]N1CCc2nc([14*])sc2C1,1.056950569152832,2 +[16*]c1ccc(C)cc1,1.0577246653461039,229 +[14*]c1nc(C)c([14*])s1,1.0579504436916776,18 +[4*][C@H](C)[C@]([8*])(O)C[8*],1.0597106218338013,1 +[13*][C@H]1OC[C@H]([15*])CO1,1.062343955039978,4 +[16*]c1cncc([16*])c1,1.0668291838272759,23 +[16*]c1ccnc(Cl)c1,1.0671583811442058,3 +[16*]c1cc(O)c2c(c1)/C=C/C[C@H](O)[C@@H](O)C(=O)/C=C/C[C@H](C)OC2=O,1.0751208066940308,1 +[4*]C[C@@H]([8*])O,1.0756970643997192,16 +[16*]c1ccc(O)c(/C=N/c2sc3c(c2C#N)CCN(C)C3)c1,1.0818599462509155,1 +[1*]C(=O)/C(C#N)=N/O,1.0820266008377075,1 +[14*]c1ccc2cc[nH]c2n1,1.0842255353927612,1 +[16*]c1ccc2c(c1)N(C)C(=O)c1ccccc1S2,1.0879548788070679,1 +[14*]c1nc2ccc([16*])cc2n1C,1.0897199312845867,3 +[5*]N1CCC23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)C1C5=O,1.0913270711898804,1 +[14*]c1cccc([14*])n1,1.101962812019117,33 +[13*]C1OC([13*])C(O)C1[15*],1.111061453819275,1 +[9*]n1c(C)cc([16*])c1C,1.114483388264974,15 +[5*]N1Cc2ccccc2CC1[13*],1.1245590845743816,3 +[12*]S(=O)(=O)c1c([14*])sc2ccccc12,1.1268340349197388,1 +[9*]n1c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c2c([16*])cccc21,1.1300572156906128,1 +[4*]CCC[C@H]([4*])C[8*],1.1303585767745972,1 +[14*]c1ncc([16*])cc1F,1.1330912113189697,2 +[9*]n1c(C)cnc([14*])c1=O,1.1375633478164673,2 +[7*]C1OC(=O)c2c1cc(C)[nH]c2=S,1.1384347677230835,1 +[5*]N1CCN([5*])CC1,1.1395966080594655,484 +[14*]c1cc(C#N)ccn1,1.1421259641647339,1 +[14*]c1nc2ccnc([14*])c2[nH]1,1.1421259641647339,1 +[1*]C(=O)C([7*])C[4*],1.1435619592666626,1 +[4*][C@@]1([15*])[C@H](C)[C@@H]1[15*],1.1457902193069458,1 +[5*]NS(=O)(=O)N1CCN([5*])[C@H](C)C1,1.1457902193069458,1 +[14*]c1ncnc(N)c1[16*],1.1478980382283528,3 +[9*]n1nnc2ccc([14*])nc21,1.149863600730896,1 +[1*]C(=O)C1=CN2CCN([10*])C(=O)N=C2O1,1.1515990495681763,1 +[14*]c1c([16*])c(=O)on1C,1.1557790040969849,1 +[16*]c1c(O)ccc2cc(Br)ccc12,1.1557790040969849,1 +[15*][C@H]1CCCC[C@@H]1C,1.160509467124939,1 +[16*]c1ccncc1F,1.1621036529541016,7 +[14*]c1[nH]c(C)c(Cl)c1Cl,1.1624439557393391,3 +[14*]c1n[nH]c(O)n1,1.165140986442566,1 +[5*]N1CCOC2(COC[C@H]([15*])C2)[C@@H]1[13*],1.165140986442566,1 +[4*]CC(N)=O,1.1667098999023438,14 +[14*]c1nc2c(C)ncc(C)n2n1,1.1735652685165405,1 +[14*]c1cnc(C)s1,1.1841082572937012,2 +[1*]C(=O)CF,1.1892226934432983,1 +[9*]n1ccc2cc([16*])ccc21,1.1911852359771729,4 +[16*]c1ccc(Cl)c([16*])c1F,1.1917027235031128,2 +[14*]c1nc2c(s1)c(C)nn2C,1.1941560506820679,1 +[1*]C(=O)[C@H]([4*])CC[4*],1.1974595785140991,1 +[14*]c1noc(C)n1,1.1991941928863525,8 +[14*]c1nc([14*])c2cccc([16*])c2n1,1.1992543935775757,1 +[5*]N/C=C/C=N/c1ccc(S(C)(=O)=O)cc1,1.2077549695968628,1 +C(=N/Nc1cnccn1)\c1cnccn1,1.208170771598816,1 +[16*]c1ccc(O)c2nc(O)sc12,1.2085431814193726,1 +[4*]CCCS(=O)(=O)CC[4*],1.2085431814193726,1 +[5*]N1C[C@H](C2CC2)[C@@H]([15*])C1,1.210379958152771,1 +[5*]N1C[C@H]2CC[C@H]1[C@H]([15*])C2,1.2108086347579956,1 +Cc1c(Cl)ccc2c1NC(=O)C2(c1ccccc1)c1ccccc1,1.2109659910202026,1 +[14*]c1c([16*])cc2n1CCC2C(=O)O,1.2137867212295532,1 +[16*]c1ccc(C=C)cc1,1.2137867212295532,1 +[14*]c1cn2c(n1)sc1cc([16*])ccc12,1.2165803909301758,4 +[16*]c1ccc(S(=O)(=O)C(C)C)cc1,1.2174454927444458,1 +[9*]n1c(=O)c([16*])cc2cccnc21,1.2184170484542847,2 +[14*]c1[nH]c([14*])c(N)c1[16*],1.2195109128952026,1 +[10*]N1CCCn2c(c([16*])c3cccnc3c2=O)C1=O,1.2201660871505737,1 +[1*]C(=O)C(N)C(C)C,1.220324158668518,1 +[10*]N1N=C(C2CCCCC2)c2ccccc2N(c2ccc([16*])cc2)C1=O,1.220324158668518,1 +[16*]c1cccc(Cl)c1Cl,1.2230405807495117,12 +[13*][C@@H]1C=C(CO)C(=O)[C@@H]([13*])O1,1.2257481813430786,1 +[14*]c1nnc([14*])s1,1.2268959251610008,37 +[1*]C(=O)CS(=O)(=O)c1cn([9*])c2ccccc12,1.2279833793640136,5 +[5*]N1CCC[C@H](N)[C@@H]1[13*],1.2284597158432007,1 +[16*]c1cc2cc([16*])c(=O)oc2c([16*])c1O,1.231953740119934,1 +[1*]C(=O)C1=NNc2c([16*])cnn2C1(O)C(F)(F)F,1.2367864847183228,1 +[9*]n1c(=O)c2sc3ccccc3c2n([9*])c1=O,1.2402347326278687,2 +[9*]n1c(C)nc([14*])c1[N+](=O)[O-],1.240580439567566,1 +[14*]c1nc2ccccn2c1[14*],1.2434093952178955,2 +[16*]c1cc2c(cc1[16*])[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC2,1.2449058294296265,1 +[5*]NC1CCN(C)c2c([16*])cccc21,1.2489832639694214,1 +[16*]c1ccc(F)c([16*])c1,1.2619378943192332,38 +[16*]c1ccc(C#N)cc1,1.2628177707478152,59 +[1*]C(=O)C(F)(F)C(=O)C([4*])C[8*],1.2653879324595134,3 +[8*][C@](N)(CC1c2ccccc2Oc2ccccc21)C(=O)O,1.270386815071106,1 +[10*]N1C[C@H](C)[C@H]([13*])Oc2c([16*])cccc2C1=O,1.2706509828567505,1 +[9*]n1c([14*])c(C#N)c2cc([16*])ccc21,1.2717856168746948,1 +[16*]c1ccc2c(c1)CNCC2,1.2740672826766968,1 +[6*]C(=O)N1N=C(c2cccnc2)CC1[13*],1.2740672826766968,1 +[9*]n1nc2c([14*])nccn2c1=O,1.2754909992218018,2 +[9*]n1c([14*])ncc([16*])c1=O,1.2757328748703003,1 +[13*][C@@H]1C[C@H](C2CCCCC2)CCN1,1.2814334630966187,1 +Fc1ccc2c(c1)nc1n2C(c2c(F)cccc2F)SC1,1.2833691835403442,1 +[16*]c1cc(C)cc([16*])c1Cl,1.2836698293685913,1 +[5*]NC(=N)N([5*])C,1.2836698293685913,1 +[9*]n1ncc(Cl)c([16*])c1=O,1.287721037864685,1 +[14*]c1ccco1,1.288196012463873,173 +[14*]c1nc([14*])c2cc[nH]c2n1,1.2910150289535522,1 +[16*]c1ccnc2[nH]nc(C)c12,1.2920416593551636,1 +[14*]c1ncnc2[nH]c3c(c12)CCCC3,1.292418122291565,1 +[13*][C@@H]1CCCCN(C)C(=O)OCCC[C@H]([15*])[C@@H]([15*])C(=O)N1,1.2957485914230347,1 +[5*]N1C([13*])C(=O)N([10*])CCS1(=O)=O,1.2967485189437866,1 +[4*]C[C@@H]([4*])C,1.3000433444976807,6 +[14*]c1cn2c([14*])cccc2n1,1.3014260530471802,1 +[15*]C1Cc2cc([16*])c([16*])cc2C1=O,1.3020367622375488,2 +[14*]c1ccc2ccccc2n1,1.302241238680753,22 +[7*]C1CCN2C=C(C)SC2=NC1=O,1.3030728101730347,1 +[13*][C@H]1OC[C@@H]([15*])[C@@H]1O,1.3031426668167114,1 +[14*]c1nc(C)ncc1[16*],1.3076730966567993,1 +[14*]c1cc2cc(Cl)ccc2n1C,1.3106034994125366,1 +[14*]c1n[nH]c2c1CCCC2C(N)=O,1.3106034994125366,1 +[14*]c1nc([14*])c(C#N)c(O)n1,1.3107614517211914,2 +[13*][C@@H]1[C@H]2C(=O)N(C)C(=O)[C@H]2[C@]2([13*])CCCN12,1.313026785850525,1 +[13*][C@@H]1[C@H]2C(=O)N(C)C(=O)[C@H]2[C@]2([15*])CCCN12,1.313026785850525,1 +[1*]C([6*])=O,1.317639887727649,2416 +[13*]C1OC(=O)C(=O)C1[15*],1.317877173423767,1 +[8*]CC[C@@H](O)C[C@@H](O)CC(=O)O,1.3217887878417969,3 +[14*]c1ccsn1,1.32809317111969,1 +[8*]CC(O)(CC([8*])(C)C)C(F)(F)F,1.3289539813995361,4 +[14*]c1cc([16*])c2c(n1)-c1ccccc1C2,1.330931544303894,2 +[16*]c1ccc(C)cc1[16*],1.3318170819963728,14 +[8*]CC1(C)C(=O)Nc2ccc([16*])cc21,1.3337591886520386,1 +[5*]N1CCN([5*])c2cc(Cl)ccc2C1,1.338701605796814,1 +[13*]C1C(O)C(c2ccc3c(c2)CCCC3)=NN1c1ccccc1,1.340283751487732,1 +[4*]C[C@@H]1c2cc([16*])cc([16*])c2O[C@H]1[13*],1.3406552076339722,1 +[16*]c1ccc2c(c1)CCO2,1.3422391891479493,10 +[9*]n1nc([14*])nc1N,1.342484474182129,2 +[14*]c1nc2ccc(Cl)cn2c1[14*],1.344703197479248,2 +[8*]CCC1=CC(=O)OC1,1.345933437347412,2 +[16*]c1c(C)ncnc1C,1.3478306134541829,6 +[9*]n1ncc2c(=O)[nH]c([14*])nc21,1.3481478691101074,2 +[5*]N1CCc2c(nc([14*])n2[9*])C1,1.350310206413269,1 +[9*]n1c(=O)c2cc([16*])c([16*])cc2n([9*])c1=O,1.3504308462142944,1 +[4*]CC(C)O,1.3528223037719727,2 +[12*]S(=O)(=O)c1ccc2ncn(NS(=O)(=O)c3cc([16*])ccc3C)c(=O)c2c1,1.3590422868728638,1 +[16*]c1cnn2cccnc12,1.3607803583145142,1 +[16*]c1ccc2c(=O)cc(/C=C/S(C)=O)oc2c1[16*],1.3638778924942017,1 +[3*]O/N=C1/C(c2c(O)[nH]c3c(Br)cccc23)=Nc2ccccc21,1.368470549583435,1 +[5*]N1CC[C@H]2O[C@@H]([13*])CC[C@H]21,1.3686541318893433,1 +[15*][C@H]1Cc2c([16*])ccc([16*])c2C[C@@H]1O,1.3686574697494507,1 +[16*]c1ccc2c(c1)c(O)c([16*])c(=O)n2C,1.3707822561264038,1 +[6*]C(=O)n1ccc2ccccc21,1.3707822561264038,1 +[14*]c1ncnc2[nH]c3ccc(O)cc3c12,1.3738290071487427,1 +[14*]c1nc(=O)cc(O)n1C,1.3751205205917358,1 +[16*]c1cc2occ([16*])c(=O)c2cc1[16*],1.3752549886703491,1 +[3*]O[C@@H]1CCc2c([16*])cccc21,1.375465750694275,1 +[5*]N1C(=S)N([10*])C(=O)C1([13*])C,1.3758100271224976,1 +[14*]c1nc2c(ccc3c(C)c(C)nc(O)c32)[nH]1,1.381057620048523,1 +[4*]C[C@@H]([8*])C(C)C,1.3815277814865112,1 +[5*]N1CCC2(CC1)OCCc1cc([16*])c([16*])cc12,1.3842467069625854,1 +[14*]c1cc2cc([16*])ccc2o1,1.3943264961242676,5 +[15*]C1CCCC1,1.3944994393041579,118 +[13*][C@@H]1CCCC(=O)N1,1.3959345817565918,3 +[16*]c1ccc(Cl)cc1,1.3964841659754923,292 +[10*]N1CCNC1=O,1.4014530181884766,3 +[10*]N1C(=O)N(C)[C@H]2CCC[C@H]21,1.4023603200912476,1 +[14*]c1ccc(C#Cc2cccc(F)c2)nn1,1.4023603200912476,1 +[14*]c1nc2cc([16*])ccn2c1[14*],1.4032262563705444,2 +[16*]c1c2c(nc3cc(C)ccc13)-c1cc3c(c(=O)n1C2)COC(=O)CC3(O)CC,1.4084075689315796,1 +[8*]C[n+]1ccccc1,1.4084075689315796,1 +[5*]N[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,1.4126743078231812,1 +[16*]c1ccc2c(c1)CC/C2=N\O,1.4139477014541626,1 +[1*]C(=O)C=C,1.4149763107299804,20 +[9*]n1cc(S(=O)(=O)c2cccc(Cl)c2)c2cccnc21,1.4193066358566284,1 +[15*]C1CCOCC1,1.4209046655771684,49 +[14*]c1nc2c(S(=O)(=O)c3ccc(C)c(C)c3)nnn2c2ccc(Cl)cc12,1.427263617515564,1 +[15*]C1Cc2cc([16*])c(Cl)c(Cl)c2C1=O,1.4307914972305298,1 +[12*]S(C)(=O)=O,1.4358021611752718,115 +[5*]N1CCCNCC1,1.4363996982574463,2 +[9*]n1nc([14*])c2c1C(=O)N([10*])C2c1ccc(Cl)cc1,1.4374028444290161,1 +[7*]C(C#N)C(=O)O,1.4374953508377075,1 +[14*]c1cc2ccc(Cl)cc2cn1,1.4381171464920044,1 +[14*]c1ncnc2cc([16*])c([16*])cc12,1.43921459422392,17 +[14*]c1nc2ccccc2s1,1.441238250732422,25 +[15*]C1C=C(c2ccccc2)OC(N)=C1C#N,1.4413913488388062,1 +[16*]c1ccc(N)cc1[16*],1.4452229738235474,2 +[14*]c1nc2nc([14*])c([16*])cc2o1,1.4468005895614624,1 +[14*]c1cc2nccc([16*])c2s1,1.450860857963562,1 +[15*][C@@]1(O)CC[C@@]2([15*])c3ccc([16*])cc3[C@H](O)C[C@@H]2C1,1.4542967081069946,1 +[5*]N1CCCC([15*])([15*])C1,1.455519676208496,3 +[13*][C@@H]1NC(=O)CCCCCCCCCCCNC(=O)[C@H](C)NC(=O)C[C@@H]1O,1.45832359790802,1 +[6*]C(=O)NNc1nc2c(C)cc(C)cc2s1,1.4585973024368286,1 +[5*]N1[C@H](C#N)[C@H]([15*])[C@@H]1[13*],1.4602727890014648,3 +[16*]c1ccnnc1,1.4613145589828491,1 +[4*]C([8*])C(F)(F)F,1.4641362428665161,1 +[15*][C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,1.4647737741470337,1 +[9*]n1nc([14*])c2c1CCCCC2,1.4652847051620483,1 +[14*]c1cc2nc([14*])n(C)c(=O)c2s1,1.4668391942977905,1 +[5*]N1CCc2c(n([9*])c3ccccc23)C1,1.4669286012649536,1 +[1*]C([1*])=O,1.469517768183841,632 +Cn1c2ccc(C3=NCCN3)cc2c2cc(C3=NCCN3)ccc21,1.4771860837936401,1 +[15*]C1CCCCCCC1,1.4798833847045898,5 +[16*]c1cccc2nc(N)nc(N)c12,1.4802725315093994,2 +[14*]c1nnc2n1CCC2,1.4816945791244507,1 +[14*]c1c[n+](CCO)cn1C,1.482897162437439,1 +[15*]C1COC(=O)C1[15*],1.482897162437439,1 +[9*]n1c([14*])nc2ccc([16*])cc21,1.485154288155692,7 +C=C[C@@H]1C(=C)CC[C@H]2[C@H]1C[C@H]1OC(=O)[C@@]3(C)[C@H](O)CC[C@@]2(C)[C@@]13O,1.4870303869247437,1 +[13*][C@H]1N[C@]([13*])(C)[C@H]2C(=O)N(C)C(=O)[C@@H]12,1.4902719259262085,1 +[8*]CC(=O)CNO,1.4923850297927856,1 +[15*][C@H]1CN2C(=O)C=C(C3=CCOCC3)CC2[C@@H]1[15*],1.4926494359970093,1 +Nc1n[nH]c(N)c1/N=N/c1ccc(S(N)(=O)=O)cc1,1.4927233457565308,1 +[16*]c1ccccc1Br,1.4954969618055556,18 +[9*]n1nc([14*])c2ccccc21,1.4973615010579426,3 +[16*]c1cnn2c1COC(C)(C)C2,1.4980300664901733,1 +[14*]c1c[nH]c([14*])n1,1.5018491744995117,12 +[12*]S(=O)(=O)c1ccc2c(c1)cc([14*])n2C,1.504186749458313,1 +[5*]NC(=S)N1CCCC1,1.5045088529586792,1 +[14*]c1nc(S(=O)(=O)c2ccc(C)cc2)c(Cl)s1,1.5108355283737183,1 +[4*]CC(=O)NN1C(=O)CSC1[13*],1.511433482170105,1 +[14*]c1nc([14*])c([16*])c([16*])c1[16*],1.5129811763763428,2 +[14*]c1cc([16*])c2ncc([14*])n2n1,1.513846755027771,1 +[9*]n1cccc1C=O,1.5159832239151,1 +[5*]N1CC2CC1([13*])C2,1.5229276418685913,1 +[5*]N1CC2CC1([15*])C2,1.5229276418685913,1 +[1*]C(=O)C([4*])CCC[4*],1.5267828702926636,1 +[14*]c1cc(=O)c2c(ccc3ccccc32)o1,1.5295666456222534,1 +[15*]C1([15*])C=CC(=O)C=C1,1.5295666456222534,1 +[4*]C1([15*])C=CC(=O)C=C1,1.5295666456222534,1 +[5*]N1[C@H](C)CCC[C@@H]1C,1.5323505401611328,2 +[5*]N1[C@@H]2CC[C@H]1C[C@H]([15*])C2,1.5339538256327312,3 +[9*]n1c([14*])c([16*])c2c(N)ncnc21,1.5344566106796265,1 +[5*]N[5*],1.534933312952343,4076 +[15*][C@H]1C(=O)N2C(C(=O)O)=C3SCC[C@H]3[C@H]12,1.5405381917953491,1 +[12*]S(=O)(=O)c1ccc(F)cc1,1.5440938472747803,16 +[14*]c1nc2c([14*])nnn2c2ccccc12,1.5441843271255493,1 +[14*]c1nc([14*])c2cc(Cl)ccc2n1,1.544545292854309,1 +[4*]CCCS([12*])(=O)=O,1.544545292854309,1 +[1*]C(=O)C1=C(C(C)C)N2C(=N[C@]([13*])(C)[C@H]2[13*])S1,1.545916239420573,3 +[5*]N1CCn2c1nc1c2c(=O)n([9*])c(=O)n1C,1.5471667051315308,1 +[5*]N1CCCN([5*])S1(=O)=O,1.5472310781478882,1 +[12*]S(=O)(=O)C(C)(C)C,1.5517250299453735,1 +[9*]n1c([14*])c([16*])c2cc(F)c([16*])cc21,1.5517250299453735,1 +[16*]c1ccccc1/C=N/N=C(\C)c1ccccc1Cl,1.558120608329773,1 +[4*]C([4*])C([8*])CC[8*],1.558308482170105,1 +[9*]n1cc(C#N)c2cc([16*])ccc21,1.5599843263626099,1 +[1*]C(=O)C[8*],1.5611775161784742,367 +[5*]N1CCC2(CCCC2)C1,1.562106728553772,1 +[15*]C1CCCCCC1=O,1.5645912885665894,1 +[3*]On1nnc2ccccc21,1.5647765398025513,1 +[15*][C@H]1CC[C@H](N)CC1,1.5702645778656006,2 +[8*]C[C@H]([8*])C,1.5709381103515625,2 +[8*]C([8*])CC(C)C,1.572346806526184,1 +[4*]C[8*],1.5761517373580862,2158 +[9*]n1c([14*])c([16*])c2cc([16*])ccc21,1.5781118869781494,2 +[5*]N1CC[C@@]([15*])(S(=O)(=O)c2ccc(F)cc2)C1,1.5809415578842163,1 +[8*]C(F)(C(F)(F)F)C(F)(F)F,1.5809415578842163,1 +[9*]n1ccnc1,1.5846710205078125,40 +[1*]C(=O)[C@@H]([4*])C(C)C,1.5851443746815557,23 +[14*]c1ccc2c3c(n(C)c2n1)CCCNC3,1.597758173942566,1 +[16*]c1ccc2occc2c1,1.5983891487121582,3 +[9*]n1c([14*])nn2cccc2c1=O,1.599287509918213,2 +[5*]N1CC=C(C[8*])CC1,1.5994523763656616,1 +[14*]c1cc2cccc([16*])c2o1,1.6032402515411377,2 +[14*]c1ncnc2c([16*])csc12,1.6072970628738403,1 +[1*]C(=O)C1=C(C)Nc2nnnn2C1c1ccc(Br)cc1[16*],1.616021990776062,1 +[1*]C(=O)C1=C(N)Oc2ccc([16*])cc2C1c1ccc([N+](=O)[O-])cc1,1.6236320734024048,1 +[5*]N1CCN(n2c([14*])nc3ccccc3c2=O)CC1,1.6256526708602905,1 +[16*]c1cncc(F)c1,1.628627061843872,2 +[14*]c1sc2ccccc2c1C,1.6305653254191081,3 +[14*]c1ccc(C#N)o1,1.6306370496749878,1 +[5*]N1CCCC(F)C1,1.6306370496749878,1 +[7*]C1SC(=O)NC1=O,1.6321361541748047,5 +[9*]n1cc2c(nc([14*])n3nc([14*])nc23)n1,1.6386914253234863,2 +[14*]c1cc(C)c(C#N)c2nc3ccccc3n12,1.6400495767593384,1 +[14*]c1cc([16*])c([14*])o1,1.6447254419326782,1 +[5*]N1C[C@H](O)[C@@H]([15*])[C@H]1[13*],1.6447254419326782,1 +[14*]c1c([16*])cnn1C,1.6467657089233398,7 +[7*]CCCC,1.6511354446411133,3 +[5*]N1Cc2c([14*])nn(C(=O)C[8*])c2C1,1.6522139310836792,1 +[9*]n1ncc2c(O)nc([14*])nc21,1.6544346809387207,2 +[14*]c1nc([14*])c2sc([14*])c(C)c2n1,1.658626914024353,1 +[1*]C(=O)C1c2ccccc2Oc2ccccc21,1.6601184606552124,1 +[1*]C(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2[5*],1.6610137224197388,1 +[16*]c1ccc([16*])c(F)c1F,1.6621016263961792,1 +[14*]c1n[nH]c2ncccc12,1.6645534833272297,3 +[5*]N1CCc2cc(Br)ccc21,1.6676698923110962,1 +[13*][C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O,1.6678112745285034,1 +[9*]n1c(O)nc2ccc(F)cc21,1.6678112745285034,1 +[16*]c1cccc(C=C)c1,1.6732789278030396,1 +[4*]CC(=O)C([4*])CC(=O)O,1.673871397972107,1 +[16*]c1ccc([16*])c(Cl)c1,1.6755507226083792,51 +[5*]N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21,1.6757303873697917,3 +[1*]C(=O)C([6*])=O,1.6764194965362549,16 +[1*]C(=O)/C=C/n1nnnc1[14*],1.6768604516983032,1 +[14*]c1nonc1N,1.6776583535330636,7 +[14*]c1c(C)nc2ccccn12,1.6792104244232178,2 +[4*]CC1=Cc2ccc([16*])cc2CC1,1.6793228387832642,1 +[8*]CC(CC)CC,1.6796728372573853,1 +[11*]SC1=C(C(=O)O)N2C(=O)[C@@H]([15*])[C@H]2CC1,1.6805905103683472,1 +[4*]CC(F)(F)C(F)(F)C(F)(F)C(F)F,1.6825851202011108,1 +[8*]CS(=O)c1nc2cscc2[nH]1,1.6825851202011108,1 +[6*]C(=O)N/N=C/c1cccnc1,1.686267614364624,2 +[15*][C@@H]1CCCNC1,1.687603759765625,5 +[4*][C@]1(C[8*])Cn2c(=O)ccc3ncc(F)c1c32,1.689029335975647,1 +[1*]C(=O)C1=C(C)N=c2o/c(=C\c3ccc([16*])cc3)c(=O)n2C1c1ccc(Cl)cc1,1.6908477544784546,1 +[1*]C(=O)C(C(C)=O)C([8*])[8*],1.6915146112442017,1 +[9*]n1nc(C)c2c1NC(=O)[C@H](C)S[C@@H]2c1ccc([16*])cc1,1.696996808052063,1 +[10*]N1C(=O)C(C)(C)C1[13*],1.697966456413269,1 +[4*]CCCCC,1.6984576270693825,21 +[8*]CC([8*])([8*])O,1.6998224258422852,2 +[5*]N1CC2CCC(CC2)C1,1.700766921043396,1 +[9*]n1nnc([14*])n1,1.7020757675170899,20 +[14*]c1cc2nc3c(c([14*])n2n1)CCC3,1.7022165060043335,1 +[7*]C1CCCc2cc([16*])ccc2C1=O,1.7030025720596313,1 +[14*]c1oc2ccccc2c1[16*],1.7064853668212892,5 +[8*]CC(=O)NO,1.7070249319076538,1 +[16*]c1ccc(Cl)c(Cl)c1,1.7082987467447917,75 +[4*]CC(=O)NN,1.714471697807312,1 +[4*]C1(C)CCC(C)C1,1.7168830633163452,1 +[5*]N1[C@H](C#N)CC[C@@H]1C#N,1.7168830633163452,1 +[14*]c1nc(=O)o[nH]1,1.7212149302164714,3 +[12*]S(=O)(=O)c1c(F)cccc1F,1.7248653411865233,5 +[1*]C(=O)CC(C)(C)N,1.724909782409668,2 +[14*]c1nc2ncnc([14*])c2nc1[14*],1.726112961769104,1 +[15*]C1CCCCN(C)C1,1.7300058603286743,1 +[16*]c1ccc(F)cc1F,1.7306329979086823,53 +[1*]C(=O)CCS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,1.7316855192184448,1 +[9*]n1nc(C)c2ccc([16*])cc21,1.73235023021698,1 +[14*]c1cc([16*])c2ccc(Cl)c(C)c2n1,1.7338002920150757,1 +[14*]c1nc2ccc([16*])cn2c1[14*],1.7342658042907715,4 +[5*]N1CCSCC1,1.7360475063323975,8 +[16*]c1cccc2c1OC(C)(C)CC2,1.7361441850662231,1 +[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21,1.7429004396711076,7 +[8*]C[8*],1.7431359461619278,699 +[14*]c1occc1C,1.7440299987792969,3 +[14*]c1nnc2cc([16*])cc(C)c2n1,1.748598337173462,2 +[16*]c1c[nH]c2ccc3c(c12)CCCO3,1.7659701108932495,1 +[8*]CC(C)N,1.7659701108932495,1 +[13*]C1CC(c2ccc([16*])cc2)n2nc([14*])nc2N1,1.76716148853302,1 +[14*]c1ncc(Br)cn1,1.7680384318033855,3 +[9*]n1c([14*])nc2c([14*])nc(C)nc21,1.768408179283142,1 +[16*]c1cccc([16*])c1,1.769297668689104,526 +[14*]c1ccc(C=O)o1,1.770509123802185,1 +[14*]c1cc2ccccc2o1,1.7771315574645996,12 +[10*]N1C(=O)c2ccccc2NC1[13*],1.7805034319559734,3 +[14*]c1cc(=O)n2nc(O)c([16*])c2[nH]1,1.7807937860488892,1 +[1*]C(=O)C1=C(c2ccccc2)N=C(C)C([15*])C1C#Cc1ccccc1,1.7815905809402466,1 +[6*]C(=O)NNC([6*])=O,1.7862435749598913,7 +[10*]N1C(=O)N([10*])[C@H]([13*])C(O)[C@H]1[13*],1.7877424955368042,1 +[16*]c1ccc2c3c(n(C)c2c1)C1CCCCCN1CC3,1.8001078367233276,1 +[15*][C@H]1CC1([15*])[15*],1.800199270248413,2 +[14*]c1nc2c(C)cccn2c(=O)c1[16*],1.8025611639022827,2 +[14*]c1cc2ccccc2[nH]1,1.8026879628499348,12 +[14*]c1nc2ccncc2nc1[14*],1.8078734874725342,2 +[10*]N1C(=O)C(Cl)=C(c2ccc([16*])c([16*])c2)C1=O,1.8085821866989136,1 +[5*]N1CCC2(CC1)Cc1cn([9*])nc1C(=O)N2,1.8114436864852905,1 +[9*]n1nc([14*])c2ccccc2c1=O,1.8116316114153181,14 +[15*]C1CN(C#N)C1,1.812300443649292,2 +[5*]N1CC2CN([5*])CC(C1)O2,1.8131968975067139,2 +[9*]n1nnnc1C1c2ccccc2C(=O)N1[10*],1.8197535276412964,1 +[8*][C@@H](N)CC,1.8212007284164429,1 +[4*]C(C[8*])C(=O)NNC([6*])=O,1.8222404718399048,1 +[16*]c1ccc(F)c(F)c1[16*],1.8269342184066772,1 +[16*]c1ccc(F)nc1,1.82896089553833,2 +[5*]N1CCc2cc(C#N)ccc2C1,1.8291620016098022,1 +[16*]c1ccc2nc(N)nc(N)c2c1C,1.832546353340149,1 +[9*]n1c(=O)ccc2cc(S([12*])(=O)=O)ccc21,1.8388437032699585,4 +[16*]c1c(C)n[nH]c1C,1.845521330833435,1 +[14*]c1cc2c([16*])ccnc2[nH]1,1.851942539215088,6 +[15*][C@H]1[C@@]([15*])(O)[C@@H]2N(C)c3cc([16*])ccc3[C@@]23CCN2CC=C[C@]1([15*])[C@H]23,1.852117657661438,1 +[10*]N1CC([13*])OC1=O,1.8539502620697021,2 +[7*]C1Oc2cccc(O)c2C1=O,1.8547614812850952,1 +[5*]N1C[C@@H]([15*])[C@H]([15*])C[C@H]1[13*],1.8561089038848877,4 +[9*]n1c([14*])nc2ccc([N+](=O)[O-])cc2c1=O,1.8648465871810913,1 +[9*]n1cc2nc([14*])[nH]cc-2c1=O,1.8660625219345093,1 +[6*]C(=O)N(C1CCS(=O)(=O)C1)N(C)C,1.8677469491958618,1 +[16*]c1cnc(N)cc1[16*],1.870142364501953,5 +[4*]CC(C)(O)C[8*],1.8711011409759521,2 +[9*]n1c2ccc(F)cc2c2cc(F)ccc21,1.8711011409759521,2 +[15*][C@H]1CC[C@H]([15*])CC1,1.8718990144275485,42 +O=S(=O)(c1cccc2c1OCCO2)N1CCCO1,1.878494143486023,1 +[16*]c1ccnc(C)c1,1.8799169328477647,9 +[16*]c1cccc(O)c1,1.880005100795201,35 +[8*]C(C)(C)CC,1.880743145942688,1 +[16*]c1cccc(C2=Nc3ccc(C#Cc4ccccc4)cc3NC(=O)C2)c1,1.8808456659317017,1 +[16*]c1c[nH]c(=O)c2ccccc12,1.8814753293991089,1 +[16*]c1ccc(Cl)c(Cl)c1[16*],1.8814753293991089,1 +[16*]c1ccncc1,1.8822474949796435,142 +[5*]N1[C@@H]2CCC[C@H]1C(=O)OCCCOC2=O,1.882783055305481,1 +[14*]c1ncnc2cc([16*])ccc12,1.8831391334533691,3 +[4*]CC#CC[4*],1.8847462336222331,3 +[5*]N1CCCC2(COCCN([5*])C2)C1,1.8901151418685913,1 +[8*]CN/N=C/c1ccc([14*])o1,1.894452452659607,1 +[14*]c1ncnc(N)c1C#N,1.8983831405639648,6 +[15*]C1CCCCNC1=O,1.9020856221516926,3 +[16*]c1ccc(C#N)cc1F,1.902113914489746,6 +[8*]C(F)(F)F,1.903080330999787,587 +[9*]n1c(=O)c2cccn2c2ccccc21,1.905032992362976,1 +[14*]c1nc2nonc2nc1[14*],1.9055804014205933,1 +[4*]C([8*])CC([6*])=O,1.9118903875350952,1 +[9*]n1c([14*])nc2ccc([16*])cc2c1=O,1.9134726524353027,2 +[14*]c1ncc([16*])c2c([16*])c[nH]c12,1.91655433177948,1 +[14*]c1nc2cc([N+](=O)[O-])ccc2o1,1.9172037839889526,1 +[16*]c1cc2cc3c(cc2nc1O)OCCO3,1.9190751314163208,1 +[4*]CC(=C)C,1.9226174354553223,6 +[14*]c1nc([14*])c(O)c(=O)[nH]1,1.9266175031661987,1 +[5*]N(C)C1=C(c2ccc(Cl)cc2)C(=O)NC1=O,1.9291437864303589,1 +[5*]N1C(C)C(=O)C([15*])CCS1(=O)=O,1.9292010068893433,1 +[5*]N1CCCc2cc([16*])cnc21,1.9325315952301025,2 +[16*]c1ccc2ccc(N)nc2c1,1.9370291233062744,2 +[16*]c1cccc(C#N)c1,1.9384054886667352,19 +[16*]c1coc2ccccc12,1.9412037531534831,3 +[5*]N1Cc2c([14*])nn(C)c2C1,1.9420572519302368,1 +[4*][C@H](C[8*])C(=O)O,1.9437276522318523,3 +[9*]n1cnc2c(N)ncnc21,1.948257827758789,10 +[14*]c1cccc[n+]1[O-],1.952642059326172,5 +[9*]n1cnc2cc([16*])ccc21,1.9529792467753093,3 +[13*]C1([13*])CC(C)(C)c2cc([16*])ccc2O1,1.9555069208145142,1 +[15*][C@H]1CNC1=O,1.95741605758667,2 +[9*]n1cnc2cnc3cnc([14*])cc3c21,1.9626799821853638,1 +[6*]C(=O)C(C)(C)C,1.9632740020751953,3 +[14*]c1cc2ccc(C)cc2s1,1.968031644821167,2 +[5*]NC(=S)N1CCN([5*])CC1,1.9684468507766724,4 +[15*]C1CC1(F)F,1.9700825214385986,2 +[15*][C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cc(C)ccc1[16*],1.9701627492904663,1 +[5*]N1C[C@H](C)[C@@](C)(N)C1,1.9747198820114136,1 +[14*]c1nccc(C#N)c1C,1.9753481149673462,1 +[5*]N1C[C@H]([15*])CC[C@H]1C,1.9753481149673462,1 +[5*]N1CC[C@@]2(O)C(=O)c3cc(C)ccc3N=C12,1.9756592512130737,1 +[14*]c1ccc([14*])nn1,1.9782568613688152,18 +[9*]n1cnc([14*])c1[14*],1.9813767671585083,2 +[5*]N1C[C@@H](C)N[C@@H](C)C1,1.9854488372802734,3 +[14*]c1cc([16*])c(C)o1,1.9865535497665405,2 +[14*]c1nc2ccc(Cl)cc2n2cnnc12,1.9874321222305298,1 +[16*]c1cccnc1N,1.9945642948150635,2 +[9*]n1c([14*])nc2ccc([14*])nc21,1.9945642948150635,2 +[16*]c1cccc2c(O)cccc12,1.996209979057312,1 +[9*]n1c([14*])cc(S([12*])(=O)=O)c1C,1.9978755712509155,1 +[16*]c1ccc2c(c1)cc1n2CCN2C(=O)c3cc(F)ccc3N(C)C12,2.001500129699707,1 +[9*]n1nc([14*])cc1[14*],2.0029177279085726,37 +[16*]c1c(Cl)cc(O)cc1Cl,2.0032644271850586,1 +[8*]C(O)C1OC(=O)c2c([16*])cc([16*])cc21,2.004047393798828,1 +[4*]CCC([8*])[8*],2.008561452229818,6 +[9*]n1c(=O)c2sccc2n([9*])c1=O,2.009002208709717,2 +[1*]C(=O)C[4*],2.009226247512722,479 +[16*]c1ccc([16*])c(Br)c1,2.009288787841797,11 +[9*]n1ncc2c(N/N=C/c3ccc(C#N)cc3)ncnc21,2.01043701171875,1 +[5*]N1C[C@H]2CC([15*])C[C@H]2C1,2.0129785537719727,2 +[9*]n1c([14*])cc([16*])c(C#N)c1=O,2.0149970054626465,1 +[1*]C(=O)C(C)C,2.01538068597967,22 +[16*]c1ccc(C)c(Cl)c1,2.015950393676758,5 +[1*]C(=O)C(N)CCCC,2.0192551612854004,1 +[14*]c1cn2cccc([16*])c2n1,2.0241236686706543,1 +[4*]CC([8*])C,2.0257304509480796,6 +[5*]N1CCC2(CC1)CCN([5*])C2,2.026824474334717,2 +[16*]c1cc([16*])cc(Cl)c1,2.0274605751037598,1 +[16*]c1cc(Br)c(O)c2nc3ccccc3nc12,2.029198169708252,1 +[15*][C@@H]1CCN2C[C@H](c3ccccc3)c3ccccc3[C@@H]2C1,2.032504081726074,1 +[14*]c1ncco1,2.0348827838897705,4 +[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O,2.0350821358816966,21 +[8*]C([8*])CC(=O)O,2.037726402282715,4 +[16*]c1ccc2c(c1)OCCC2,2.043344497680664,1 +[9*]n1c([14*])c([16*])c(=O)[nH]c1=O,2.044945478439331,2 +[5*]N1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc([16*])cc13,2.047672748565674,1 +[12*]S(=O)(=O)C1CCCCC1=O,2.049278736114502,1 +[8*]C(O)(C(F)(F)F)C(F)(F)F,2.052890968322754,10 +[4*]CC1c2occc2CCN1[5*],2.0582804679870605,1 +[9*]n1nc(C)n2c(cc3sccc32)c1=O,2.0603156089782715,1 +[4*]C([8*])[8*],2.066485360952524,65 +[16*]c1ccc(Br)cc1[16*],2.0673774083455405,6 +[14*]c1cc(N)c(C#N)cn1,2.0681557655334473,1 +[16*]c1ccc2c(ccn2C)c1,2.0689074993133545,2 +[16*]c1cc([16*])c2cccnc2c1,2.0718541145324707,1 +[16*]c1ccc2c(=O)n(C)cnc2c1,2.0718541145324707,1 +[7*]C1C(=O)NN=C1c1nccs1,2.078916549682617,1 +[14*]c1sc([14*])c(Br)c1[16*],2.084428310394287,1 +[9*]n1c(=O)n([9*])c2cc([16*])ccc21,2.0859122276306152,1 +[14*]c1nc2c(c(=O)n(C)c(=O)n2C)n1C,2.086714744567871,2 +[14*]c1nc2c(C)c([16*])cnc2[nH]1,2.087675094604492,1 +[12*]S(=O)(=O)c1cc(Br)c([16*])cc1C,2.0889434814453125,1 +[16*]c1ccc([16*])cc1,2.0897320366320704,1379 +[14*]c1nc2c([16*])csc2c(=O)[nH]1,2.0919485092163086,1 +[14*]c1cc(C)no1,2.0948153904506137,14 +[14*]c1cc([14*])n(C2C(=O)Nc3ccc(Br)cc32)n1,2.099902629852295,1 +[8*]C(C)C,2.1011631713319785,223 +[16*]c1c[nH]c2ccccc12,2.10290773453251,62 +[12*]S(=O)(=O)c1ccc([16*])cc1,2.104616641998291,128 +[15*]C1CCS(=O)(=O)CC1,2.105224609375,2 +[5*]N1CCN(C)CC1,2.109765685430848,101 +[14*]c1cc(C)on1,2.110239823659261,24 +[4*]C[C@@H](O)C([8*])[8*],2.111569881439209,1 +[9*]n1ccc2cc(Br)ccc21,2.111569881439209,1 +[9*]n1c(=O)c2c(c3cccnc31)OCC2,2.1125059127807617,1 +[4*]C(C[8*])C(=O)O,2.113272031148275,3 +[14*]c1n[nH]c(=O)c(C)c1C,2.1171607971191406,1 +[5*]N1CCC2(CCNC2)CC1,2.1171607971191406,1 +[9*]n1cnc2c(nc3n2CCCCC3)c1=O,2.1200199127197266,1 +[15*]C1CCC([15*])CC1,2.121199544270833,15 +[10*]N1C[C@H](C)[C@H]([13*])Oc2ccc([16*])cc2CC1=O,2.1267266273498535,1 +[6*]C(=O)NN1C(=O)CSC1[13*],2.127829074859619,4 +[12*]S(=O)(=O)c1ccc([18F])cc1,2.128243923187256,1 +[9*]n1nc([14*])n([9*])c1=O,2.128459930419922,6 +[14*]c1cc2ccc(C#N)cc2[nH]1,2.1314878463745117,1 +[13*]C1CN2CCSC2=N1,2.1315512657165527,1 +[16*]c1cnc2cc3c(cc2c1O)OCO3,2.1324853897094727,1 +[14*]c1cc(C)ns1,2.133472442626953,1 +[1*]C(=O)[C@@H]([8*])C[8*],2.1340842247009277,2 +[4*]CCC(C)(C)C,2.13600754737854,2 +[8*]CC(=O)O,2.137421090262277,70 +[1*]C(C)=O,2.137765382465563,304 +[15*]C1CN=NC12Cc1ccc(C)cc1C2=O,2.139939785003662,1 +[1*]C(=O)C([7*])C#N,2.1439449310302736,10 +[6*]C(=O)CC([8*])[8*],2.1451244354248047,1 +[14*]c1sc2c(c1C#N)CCC2,2.1506481170654297,1 +[14*]c1ccc(/C=N/Nc2cccc(Cl)c2)s1,2.153733253479004,1 +[14*]c1nc2cc(C)cc(C)n2n1,2.1553258895874023,1 +[5*]N1CC(C)NC(C)C1,2.158484935760498,1 +Cn1c(=O)c2cc3n(c2n(C)c1=O)CC1C3Nc2ccc(Cl)cc2C1(C)C,2.1613211631774902,1 +[15*]C1CCCNC1,2.1693026224772134,12 +[1*]C(=O)CCCC[7*],2.170023282368978,3 +[14*]c1[nH]nc2c1CCc1ccccc1-2,2.1746363639831543,1 +[15*]C1COc2ccc(Cl)cc2C1=O,2.1834335327148438,1 +[1*]C(=O)C([1*])=O,2.1869876568134012,26 +[16*]c1cc2c(cc1Cl)OCO2,2.1881203651428223,2 +[5*]N1CCC2CN([5*])C2C1,2.1886610984802246,1 +[16*]c1c(C)cc(C#N)cc1C,2.190768003463745,2 +[14*]c1cc([16*])c2ccccc2[n+]1C,2.1930153369903564,2 +[5*]N1CCCN(C)S1(=O)=O,2.1949710845947266,1 +[16*]c1ccc(F)c2cccnc12,2.1963131427764893,2 +[8*]CC(=O)[C@@H](N)C[8*],2.196765422821045,1 +[1*]C(=O)CC1c2ccccc2-c2cncn21,2.1987695693969727,1 +[16*]c1ccc(C(=N)N)cc1,2.199175227772106,11 +[9*]n1cc2c(ccc3nc(N)nc(N)c32)n1,2.1993470191955566,1 +[9*]n1ccnc1C,2.200547354561942,7 +[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1O,2.2008137702941895,1 +[16*]c1c2c3c(ccnc3c3ccccc13)C=CN2,2.2008137702941895,1 +[7*]C1Oc2cc(O)cc(O)c2C1=O,2.2008495330810547,2 +[14*]c1sc2nc3c(cc2c1N)CN(C)CC3,2.207347869873047,1 +[14*]c1nc2ccc(Cl)cc2c([16*])c1[16*],2.208822727203369,1 +[8*]CC([8*])O,2.2113394737243652,3 +[5*]N1CCc2cc([16*])c([16*])cc2C1,2.21352047390408,9 +[9*]n1c(=O)n(C)c2cnc3ccc([16*])cc3c21,2.218142509460449,1 +[14*]c1ncccc1/N=C/c1nc2ccc([16*])cc2s1,2.2211546897888184,1 +[1*]C(=O)C1=C[C@@H]([13*])N([5*])[C@H]1[13*],2.222090721130371,2 +[16*]c1cn[nH]c1,2.223301887512207,12 +[16*]c1ccc[nH]c1=O,2.224149703979492,1 +[16*]c1cc([16*])c2cc(C)oc2c1,2.224452495574951,1 +[5*]N1CC(C)C1,2.224452495574951,1 +[14*]c1csc2nnc([14*])n12,2.2262747287750244,2 +[14*]c1nc2c(C)cccc2cc1C#N,2.226388454437256,1 +[16*]c1ccccc1F,2.2267696380615236,80 +[1*]C(=O)C1=CC[C@@H]([13*])N([5*])[C@H]1[13*],2.227539539337158,2 +[9*]n1c(=O)n(C)c(=O)c2nc([14*])[nH]c21,2.234403133392334,1 +[5*]N1CCc2c([16*])cccc21,2.238619327545166,1 +[16*]c1ccc2c([16*])cc([16*])cc2c1,2.2427845001220703,2 +[8*]CC(O)C[8*],2.242881933848063,3 +[16*]c1cccc(S)c1,2.2462925910949707,1 +[5*]N1CCc2nc([14*])ccc2C1,2.246781826019287,2 +[14*]c1cc(=O)[nH]c2nnc([14*])n12,2.24916934967041,1 +[9*]n1nc(C)c([16*])c1[14*],2.2531795501708984,7 +[14*]c1nnc([14*])c([14*])n1,2.2552428245544434,4 +[1*]C(=O)C(C)CCCC([7*])C,2.262235641479492,1 +[13*][C@]1(C)CCc2cc(O)cc(C)c2O1,2.262235641479492,1 +[15*]C1C2=C(O)CCCC2=NC2=C1C(=O)CCC2,2.2643375396728516,1 +[16*]c1cc(Cl)cc(C#N)c1,2.2660741806030273,3 +[9*]n1cc([16*])c2cc(F)ccc21,2.268035888671875,1 +[14*]c1nc2sc3cc([16*])ccc3n2c1[14*],2.268455982208252,1 +[14*]c1oc2cc(O)c([16*])cc2c1[16*],2.269169807434082,1 +[9*]n1cc([16*])c(=O)c2cc3c(cc21)OCO3,2.2702345848083496,1 +[14*]c1ncc([16*])c([14*])n1,2.2734804153442383,28 +[5*]N1Cc2ccccc2C[C@H]1[13*],2.2737197875976562,2 +[8*]CS([12*])(=O)=O,2.2802336556570872,28 +[8*]C(F)F,2.2840211050851003,14 +[10*]N1C(=O)N[C@@]([13*])(C)C1=O,2.285574436187744,1 +[8*]CN1CCC(C)CC1,2.285574436187744,1 +[4*]C1([15*])CCCCC1,2.2881772994995115,10 +[1*]C(=O)[C@@H](N)CCCC[4*],2.2912392616271973,2 +[16*]c1cnc2[nH]c3c([16*])cc(F)cc3c2c1[16*],2.298187732696533,1 +[8*]CC(CC)(CC)C(=O)O,2.3009543418884277,1 +[5*]N[C@H]1C[C@@H](C)N([5*])c2ccccc21,2.3018336296081543,1 +[16*]c1ccc(S(=O)(=O)n2cc([16*])c3cc(F)ccc32)cc1,2.3019471168518066,1 +[5*]N([5*])[5*],2.303495813588627,488 +[4*]C[C@H]([4*])C(=O)NO,2.3058419227600098,1 +[15*][C@]1(O)CCS(=O)(=O)C1,2.309558868408203,1 +[7*]C1CCc2cnn([9*])c21,2.30964994430542,1 +[14*]c1n[nH]c2c1[C@@H](C(F)(F)F)[C@@H](O)C(=O)N2,2.3098602294921875,1 +[16*]c1ccccc1C,2.310876597528872,69 +[9*]n1nc([14*])sc1=N,2.3116750717163086,1 +[4*]CC(C)(F)F,2.31308650970459,1 +[14*]c1nc([14*])c2sccc2n1,2.3155284881591798,5 +[15*]C1Cc2ccccc2C1,2.3187047640482583,3 +[1*]C(=O)[C@H]([4*])C,2.3226006825764975,6 +[15*]C1([15*])COC1,2.323026180267334,2 +[5*]N([5*])C,2.323628935424037,318 +[14*]c1nc(C)c(C)o1,2.3244385719299316,1 +[8*]C(C)C(C)C,2.3250489234924316,1 +[14*]c1sc2ccc([16*])cc2c1[16*],2.328641414642334,3 +[10*]N1CCc2cc([16*])ccc2C1=O,2.3294431368509927,3 +[12*]S(=O)(=O)C(C)C,2.3311746597290037,5 +[8*]CCCCO,2.3330235481262207,1 +[5*]N1CCC2(CC1)C(=O)N(CCO)c1cc(F)cc(F)c12,2.334413528442383,1 +[5*]N1CCC[C@H]1[13*],2.335679346201371,49 +[1*]C(=O)[C@H](N)C[8*],2.3363170623779297,2 +[14*]c1nc(=O)[nH]c2c1CCC2,2.3471932411193848,1 +[9*]n1cnc2nc([14*])nc(O)c21,2.351935386657715,1 +[13*][C@H]1NC([13*])([13*])[C@H]2C(=O)N(C)C(=O)[C@@H]12,2.3563005924224854,2 +[5*]N1CCc2[nH]c3c([16*])c([14*])nn3c2C1,2.3565011024475098,1 +[4*]CCCCC([6*])=O,2.3566975593566895,2 +[7*]CC(N)=O,2.3603343963623047,1 +[9*]n1nc(C)c2nc([14*])[nH]c2c1=O,2.3603343963623047,1 +[13*]C1OC([13*])C2OC(C)(C)OC12,2.361510753631592,1 +[14*]c1cnc2cc(C)ccn12,2.3626351356506348,1 +[12*]S(=O)(=O)c1c([16*])c(C)n(C)c1C,2.3676276206970215,4 +[13*]C1C=C(c2cc([16*])c([16*])c([16*])c2)NC(=S)N1,2.368455410003662,1 +[8*]CCC(C)C,2.3688576221466064,8 +[10*]N1C(=O)c2cccc3nc(Cl)cc(c23)C1=O,2.371520519256592,1 +[8*]C(C)(C)CO,2.372246503829956,2 +[8*]CCCCCCC,2.373814582824707,2 +[16*]c1c(/N=C/c2c(O)ccc3ccccc23)sc2c1CCC2,2.376117706298828,1 +[8*][C@](C)(O)C#Cc1ccc2c(c1)-c1nc([14*])c([14*])n1CCO2,2.3792595863342285,1 +[4*][C@@H](C[8*])C(=O)O,2.381193161010742,18 +[1*]C(=O)CC[4*],2.3842321395874024,40 +[15*]C1CC=CC1,2.3842568397521973,1 +[4*]CC(C)C[4*],2.3877811431884766,1 +[5*]N1c2ccccc2CCc2ccccc21,2.3877811431884766,1 +[15*]C1CCCCc2ccc([16*])c(c2)Oc2cc(ccc2[16*])CC1,2.3895812034606934,1 +[3*]O/N=C/C(=O)O,2.3896842002868652,1 +[1*]C(=O)C([8*])CC,2.3952056884765627,5 +[14*]c1cc(=O)c2ccccc2[nH]1,2.3986709117889404,2 +[16*]c1c(C)cc(Cl)cc1Cl,2.3989596366882324,1 +[14*]c1cc2ccncc2s1,2.3999176025390625,1 +[14*]c1ccc(S(=O)(=O)c2cnn(C)c2)cn1,2.3999176025390625,1 +[16*]c1ccc2c(C)cc(=O)oc2c1,2.403491973876953,3 +[15*]C1CC2CCC1C2,2.4036802564348494,7 +[16*]c1cccc(C)c1C,2.409928639729818,12 +[14*]c1ccc2c([14*])nc([14*])nc2n1,2.417171096801758,5 +[16*]c1c(C)cc(O)cc1C,2.428548574447632,2 +[14*]c1nc2sc([14*])nc2s1,2.428663730621338,1 +[13*]C1(C)CCn2cc([N+](=O)[O-])nc2[S+]1[O-],2.4378561973571777,1 +[8*]CC([8*])C,2.4402287006378174,2 +[14*]c1occ(C)c1C,2.4438705444335938,1 +[14*]c1cnc2ccccc2n1,2.4455933570861816,6 +[16*]c1cccc2c1C(=O)NC2,2.4474005699157715,1 +[4*]CC#Cc1ccc2ncnc([14*])c2c1,2.449807643890381,1 +[14*]c1nc2n(n1)C(c1ccc([16*])c([16*])c1)C1=C(O)CCCC1=N2,2.4500207901000977,1 +[1*]C(=O)C([8*])P(=O)(O)CC,2.451880931854248,1 +[14*]c1cn2c(C)cc(C)nc2n1,2.4538896083831787,2 +[14*]c1c(S(=O)(=O)c2ccccc2)no[n+]1[O-],2.4539237022399902,1 +[6*]C(=O)N/N=C/c1cccc(F)c1,2.4544458389282227,1 +[15*]C1CCC(F)(F)CC1,2.458195686340332,6 +[15*][C@H]1CC[C@](C)(C=C)[C@@H](C(=C)C)C1,2.4582934379577637,1 +[4*][C@H](CC[7*])C(C)(C)O,2.4582934379577637,1 +[16*]c1cc(=O)[nH]c2c(F)c(F)ccc12,2.4583773612976074,1 +[16*]c1ccc2[nH]ncc2c1,2.46039308820452,7 +[4*][C@H](C)CO,2.460935433705648,3 +[15*]C1(O)CCOCC1,2.4655868212381997,3 +[9*]n1nncc1[14*],2.465973695119222,6 +[12*]S(=O)(=O)c1ncccc1[16*],2.4660592079162598,1 +[1*]C(=O)C([4*])[8*],2.471187046595982,28 +[9*]n1c(=O)c2[nH]c([14*])cc2n(C)c1=O,2.4740071296691895,1 +[15*]C1CCCCC1[15*],2.4772071838378906,3 +[9*]n1cc([16*])c(=O)c2ccc(C#C)nc21,2.477517604827881,1 +[15*][C@H]1C[C@H]([15*])[C@@]2(C)c3[nH]c4cc([16*])ccc4c3CCN2C1=O,2.4778475761413574,1 +[14*]c1ncnc([14*])c1F,2.4786802927652993,3 +[14*]c1nc(C)nc([14*])c1[16*],2.478738784790039,1 +[16*]c1c(C)cccc1C,2.4796541213989256,20 +[15*]C1CCCCCC1,2.4811226339901196,17 +[7*]C1S/C(=N/c2ccc(F)c(Cl)c2)NC1=O,2.483309268951416,1 +[14*]c1nccn2c([14*])cnc12,2.4835455417633057,2 +[9*]n1ccc2c(=O)n(C)ccc21,2.4852662086486816,1 +[1*]C(=O)C1=C(N)N(NC([6*])=O)C2=C(C(=O)CCC2)C1[15*],2.4872779846191406,1 +[9*]n1c(=O)c([16*])cc2cc(C)ccc21,2.4872779846191406,1 +[9*]n1ncc2c(N/N=C/c3ccc(N)cc3)ncnc21,2.4882726669311523,1 +[14*]c1nc([14*])c2c(N)c([14*])sc2n1,2.491494655609131,1 +[5*]N1CCN(C(=S)NNC([8*])C)CC1,2.4932198524475098,1 +[14*]c1ccnc(N)n1,2.499272346496582,6 +[10*]N1C(=O)c2ccc(Cl)cc2NC(=O)[C@H]1[13*],2.4993863105773926,1 +[9*]n1nc([14*])c([16*])c1N,2.5000312328338623,2 +[16*]c1cnc2[nH]ccc2c1,2.504777431488037,2 +[14*]c1nc2cc(Cl)c[nH]c-2n1,2.5063328742980957,1 +[16*]c1ccc2c(N)nccc2c1,2.507769743601481,3 +[7*]C1CN(C)CC2=C1NC(=S)NC2[13*],2.5078530311584473,1 +[1*]C(=O)C([8*])([8*])O,2.511554718017578,3 +[14*]c1nc([14*])c([14*])[nH]1,2.5125564228404653,11 +[14*]c1cn2c([14*])cnc2c([14*])n1,2.513523817062378,2 +[16*]c1c[nH]c(=O)[nH]c1=O,2.5137572288513184,1 +[4*]C/C(=N/O)c1ccccc1,2.5205841064453125,1 +[1*]C(=O)C([8*])(C)C,2.521120548248291,1 +[15*]C1CNC(=O)C1[15*],2.521120548248291,1 +[14*]c1nc2c(C)cccn2c(=O)c1/C=N/c1ccc(Cl)cc1,2.5213875770568848,1 +[5*]N1C[C@H](C)n2c([14*])nnc2[C@@H]1C,2.5223398208618164,1 +[10*]N1C[C@H](C)[C@@H]([13*])OCCCC[C@H](C)Oc2ccc([16*])cc2C1=O,2.5239391326904297,1 +[14*]c1nc(Cl)c([14*])n1C,2.528820514678955,1 +[13*]C1([13*])CNC(c2cccc(N)c2)=N1,2.5297107696533203,1 +[16*]c1cnc2snc(C)c2c1[16*],2.532888889312744,1 +[16*]c1cc(C)ccc1F,2.538282632827759,4 +[15*]C1C([15*])C1(C)C,2.5424060821533203,2 +[4*]CC[8*],2.5424266401543676,415 +[16*]c1cnc2c(c1)COC2=O,2.5484375953674316,1 +[5*]N1C(=S)N([10*])C(=O)C12CCCC2,2.5484375953674316,1 +[1*]C(=O)C[C@@H]([4*])C[4*],2.550846576690674,1 +[14*]c1nnc(C)s1,2.5514109134674072,2 +[13*]C1CCc2ccc([16*])c([16*])c2O1,2.5514450073242188,1 +[5*]N1CCC(C)CC1,2.552763671875,25 +[4*][C@H](C)C(F)(F)F,2.554863452911377,1 +[16*]c1cc2[nH]c(=O)n(NS(C)(=O)=O)c(=O)c2cc1[16*],2.558115005493164,1 +[9*]n1cnc2ncnc(N)c21,2.5601043701171875,1 +[14*]c1[nH]c2c([N+](=O)[O-])cc(Cl)cc2c(=O)c1[16*],2.5618667602539062,1 +[14*]c1nc([14*])c2cc(C)ccc2n1,2.565915107727051,1 +[16*]c1cc(C)c2oc(C)cc2c1,2.565934181213379,1 +[13*][C@H]1CC[C@H]([15*])CN1,2.5665769577026367,1 +[5*]N1CCN(C2c3ccccc3-c3ccccc32)CC1,2.568302631378174,1 +[8*][C@H](C)CO,2.569803237915039,11 +[4*]CC#CCCO,2.571639060974121,1 +[5*]NC([7*])CC,2.5734033584594727,2 +[16*]c1cn(C)c2ccccc12,2.577498118082682,9 +[13*][C@H]1Nc2c(N)cccc2[C@@H](c2ccc([16*])cc2)[C@@H]1C,2.581115245819092,1 +[5*]N1CC(=O)N2[C@H](C1)[C@H]([15*])[C@@H]2[13*],2.582115650177002,1 +[14*]c1nc2ccc(F)cc2c([16*])c1C,2.5827255249023438,1 +[4*]CC(=O)C(C)(C)C,2.587430238723755,4 +[16*]c1cccc2cc3ccccc3nc12,2.5937819480895996,1 +[16*]c1cnc(N)c(C)c1,2.5938658714294434,1 +[9*]n1cnc(=O)c2cc([16*])ccc21,2.5938658714294434,1 +[14*]c1csc(C)n1,2.5975153069747123,19 +[1*]C(=O)[C@H](CC[8*])C[C@H](CCCC)C(=O)O,2.6017045974731445,2 +[15*]C1(O)CCN(C)CC1,2.606160879135132,2 +[12*]S(=O)(=O)c1ccc(C)s1,2.6141505241394043,1 +[12*]S(=O)(=O)c1cccc2cnccc12,2.618753433227539,2 +[5*]N1CC2(C1)CN([10*])C(=O)c1cccc([16*])c1O2,2.6224708557128906,1 +[10*]N1CCSC[C@H]([15*])C1=O,2.623344898223877,2 +[16*]c1ccc2oc(=O)c(S(=O)(=O)c3ccc(C)cc3)cc2c1,2.624185085296631,1 +[16*]c1cc([16*])c2nc(C)[nH]c2c1,2.627213954925537,1 +[16*]c1ccc(C)nc1C,2.6290273666381836,3 +[14*]c1sc2ccc([16*])cc2[n+]1C,2.6306567192077637,1 +[9*]n1c(=O)c2c(ncn2[9*])n([9*])c1=O,2.633680582046509,2 +[14*]c1nn2c(C)c([16*])c([16*])c2c2cc3ccccc3cc12,2.635230541229248,1 +[5*]N1CCNCC1,2.6373672485351562,42 +[16*]c1ccc(N)cc1F,2.637810230255127,1 +[4*]CC(O)C[4*],2.640004892818263,61 +[8*]C[C@H](O)[C@@H](N)CO,2.643415927886963,1 +[1*]C(=O)CC([8*])[8*],2.6437813440958657,3 +[14*]c1cc2ccccc2cn1,2.657060146331787,1 +[6*]C([6*])=O,2.6619338989257812,120 +[13*][C@@]1(C)NC(=O)NC1=O,2.6627278327941895,1 +[14*]c1oc(=O)c2cc([N+](=O)[O-])ccc2c1Cl,2.6634907722473145,1 +[16*]c1c(C)cc(C)cc1C,2.6658640409770764,19 +[16*]c1c(C#N)c2nc3ccccc3n2c2ccccc12,2.666564464569092,1 +[14*]c1ncc([16*])cc1O,2.6674962043762207,1 +[16*]c1cccc(Cl)c1,2.667945146560669,128 +[16*]c1c(C)sc2nc(N)[nH]c(=O)c12,2.669295310974121,1 +Nc1nonc1/C(=N/O)NC1Cc2cc(F)ccc21,2.670205593109131,1 +[4*][C@@H](C[8*])C(C)C,2.6706342697143555,1 +[4*]C(C)(C)CO,2.671041488647461,3 +[14*]c1nc(C)c[nH]1,2.6746907234191895,2 +[9*]n1cc([16*])c([14*])n1,2.6772008435479524,29 +[16*]c1ccc2c(c1)OCO2,2.6780407963966835,98 +[16*]c1cc([16*])c2c3c(c(=O)[nH]c2c1)CCCN3,2.6780776977539062,1 +[5*]N1CC=CC1,2.6780776977539062,1 +[9*]n1cnc(C)c1,2.678151766459147,12 +[16*]c1cc(Cl)cc(Cl)c1,2.686727069673084,21 +[13*]C1COC(c2cc([14*])nn2C)=N1,2.6881794929504395,1 +[4*]CCC([8*])(CC[8*])C(N)=O,2.6887574195861816,1 +[14*]c1ccc2c([16*])cnn2n1,2.6902823448181152,1 +[9*]n1c([14*])nc2cc([16*])ccc21,2.693038122994559,7 +[1*]C(=O)[C@@H](N)CO,2.696676254272461,1 +[9*]n1cc([16*])cc(C#N)c1=O,2.697122097015381,1 +[13*]C1NC(=S)NC2=C1C(=O)c1ccccc12,2.697294235229492,1 +[5*]N1CCC(=O)CC1,2.698991139729818,3 +[4*]C([8*])(C)C,2.699997295032848,11 +[10*]N1C[C@]([15*])(C)C(O)=C(C2=NS(=O)(=O)c3cc([16*])ccc3N2)C1=O,2.7020978927612305,1 +[4*]CCC,2.7064784458705358,105 +[8*]C[S+]([O-])C[8*],2.708828926086426,2 +[14*]c1ccc([16*])c(C)n1,2.709444761276245,2 +[5*]N1c2ccccc2Sc2ccccc21,2.7095139821370444,6 +[4*]CC(C)(C)C[4*],2.7129135131835938,1 +[14*]c1n[nH]c2cc(C3=CC4=CC=CNC4C=C3)ccc12,2.717562198638916,1 +[15*][C@]1(C)CCC[C@]2(C)c3ccc([16*])c([16*])c3CC[C@@H]12,2.7189126014709473,1 +[14*]c1nc2ccc(C)cc2cc1[16*],2.7201743125915527,2 +[9*]n1cc(/C=N/Nc2nc([14*])cs2)c([14*])n1,2.721957206726074,1 +[15*]C1CC2CCC(C1)N2C,2.722545623779297,1 +[15*][C@H]1CC2(C[C@H]([15*])C2)C1,2.722602367401123,1 +[10*]N1C(=O)[C@H]([15*])C[C@@]2([15*])CCCC=C12,2.7227869033813477,1 +[14*]c1nc2cccnc2nc1C#Cc1ccc([16*])cc1C,2.7247958183288574,1 +[14*]c1sncc1C,2.7266125679016113,1 +[5*]N1C[C@H](O)CC(C)(C)[C@@H]1[13*],2.7266125679016113,1 +[1*]C(=O)C1=CN([5*])C=C(C([1*])=O)C1[15*],2.727778434753418,1 +[13*][C@@H]1C[C@H](O)C(C)(C)O1,2.7282052040100098,1 +[4*]CCCCCCCC(=O)O,2.7284655570983887,1 +[1*]C(=O)CC,2.7302236938476563,25 +[13*]C1Cc2c([16*])c([16*])c([16*])c([16*])c2O1,2.7324843406677246,1 +[15*][C@H]1/C=C\[C@H](C)[C@@H]([15*])COC(=O)C/C=C\[C@@H](C)COC1=O,2.7352418899536133,1 +[4*]CCC(=O)NO,2.7397007942199707,1 +[5*]N1CCc2ccccc2C1c1ccc([16*])cc1,2.7397007942199707,1 +[14*]c1cc2c(Cl)cccc2s1,2.7398900985717773,1 +[14*]c1ccc2c([14*])nccc2n1,2.7428460121154785,1 +[5*]N1CCO[C@H](C)C1,2.7428460121154785,1 +[14*]c1nc(=O)c([14*])n[nH]1,2.745927333831787,1 +[8*]C[n+]1ccc2c([nH]c3ccc([16*])cc32)c1[14*],2.7468771934509277,1 +[14*]c1nc2cc3c(cc2[nH]1)C(C)(C)C(=O)N3C,2.7494826316833496,1 +[16*]c1ccc(C#N)c(Cl)c1,2.749866485595703,6 +[7*]CCCCCCCCCCCC,2.751124382019043,1 +[8*]C(C)(C)C,2.7532027149928435,131 +[5*]NS(=O)(=O)NC,2.7549333572387695,1 +[4*]C[C@@H](N)C[8*],2.7555387020111084,4 +[14*]c1n[nH]c2ccc([16*])cc12,2.758481979370117,10 +[16*]c1ccc(I)c([16*])c1O,2.7589526176452637,1 +[5*]N1CCc2ccc([N+](=O)[O-])cc2C1,2.7589526176452637,1 +[14*]c1scc([16*])c1Cl,2.761965274810791,1 +[1*]C(=O)CC[8*],2.76663694128526,113 +[16*]c1cc(O)c2c(=O)c([16*])coc2c1,2.7680487632751465,1 +[13*]C1Oc2cc([16*])c(Cl)cc2C=C1C(=O)O,2.7702438831329346,2 +[5*]N1C2CCC1CC([7*])C2,2.771419048309326,1 +[16*]c1cnn2c(N)c(C#N)nnc12,2.772341251373291,1 +[15*][C@H]1C2CC3CC1C[C@](F)(C3)C2,2.7731919288635254,1 +[4*]CCCC,2.7732507113752694,58 +[7*]C1CCCC([15*])C1=O,2.774467945098877,1 +[14*]c1nc2ccncc2[nH]1,2.775744915008545,1 +[14*]c1sccc1[16*],2.7792542775472007,6 +[12*]S(=O)(=O)c1c(C)cccc1C,2.779890537261963,1 +[14*]c1ncnc2[nH]cc(C)c12,2.779890537261963,1 +[5*]N1CCCC2(CCN([5*])C2)C1,2.779890537261963,1 +[5*]N1C[C@@H]2COc3ccc(C#N)cc3[C@H]2C1,2.7814135551452637,1 +[9*]n1cc(C2=NCC(=O)N3CCc4c([16*])cccc4C3=C2)cn1,2.783050060272217,1 +[15*]C1CCC(=O)NC1=O,2.783168315887451,8 +[15*][C@@H]1C[C@H]2OC(=O)[C@@]34O[C@@H]5OC(=O)[C@H](O)[C@]51C23[C@@H]([15*])[C@@H]1OC(=O)[C@@H](C)[C@@]14O,2.7867965698242188,1 +[12*]S(=O)(=O)c1ccc2oc3ccccc3c2c1,2.786984920501709,1 +[9*]n1nnc2cnc3[nH]ccc3c21,2.7876486778259277,1 +[8*]CCl,2.7882521947224936,3 +[5*]N1CCC2(CCN(C)C2)C1,2.7889132499694824,1 +[9*]n1cc([16*])c(=O)c2cc(F)c([14*])nc21,2.7889132499694824,1 +[1*]C(=O)CCS(=O)(=O)c1cc(Br)cc2c1N([5*])CC2,2.791877269744873,1 +[14*]c1nnc([14*])c(C)c1C,2.7969584465026855,1 +O=S1(=O)N=C(N(CCO)/N=C/c2ccc(Cl)cc2)c2ccccc21,2.797461986541748,1 +[10*]N1C(=O)OC[C@H]2CCC[C@H]21,2.80055570602417,1 +[14*]c1ccc(C#Cc2ccc(F)cc2)cn1,2.80055570602417,1 +[5*]N1CCC[C@@]2(CCN([5*])C2)C1,2.8026981353759766,1 +[12*]S(=O)(=O)c1c(Br)cc(F)cc1Br,2.804440975189209,1 +[4*]CC[C@H]([4*])C[8*],2.8057045936584473,1 +[3*]OC(F)(F)F,2.8085164903085444,79 +[3*]OC1=N[C@@H](c2ccc([16*])cc2)c2ccccc2CN1C,2.8114075660705566,1 +[16*]c1ccccc1[16*],2.8168191964285714,350 +[5*]N1CCCC(C)C1,2.818247985839844,5 +[4*]CC1=CCOc2ccccc21,2.8185787200927734,1 +[10*]N1C(=O)[C@H]2Cc3ccccc3CN2C1=O,2.819028377532959,1 +[13*][C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O,2.820533275604248,1 +CN1CCN2c3ccccc3CC(C#N)(C#N)C2C1,2.8216824531555176,1 +[16*]c1ccc(C(=C(F)F)c2cc([16*])c([16*])c([16*])c2)cc1N,2.826533794403076,1 +[5*]N1CCC(F)(F)[C@H]([15*])C1,2.8265581130981445,1 +[16*]c1ccc(I)cc1C,2.82883882522583,1 +[4*]CCC/N=C1\CC([15*])Cc2c1c(=O)c1cc(Cl)ccc1n2O,2.8301024436950684,1 +[16*]c1cc2ncc(C#N)c([16*])c2cc1[16*],2.8311681747436523,3 +[16*]c1ccc([16*])c([16*])c1,2.832522061204663,386 +[13*][C@H]1CC(C)(F)[C@@H]2CC[C@@H](C)C[C@H]2O1,2.834115982055664,1 +[14*]c1ncnc2c1NCc1cc([16*])ccc1O2,2.836061954498291,1 +[16*]c1cccc(Cl)c1C,2.8366518020629883,4 +[14*]c1onc(C)c1Cl,2.8387012481689453,2 +[14*]c1cc2c([16*])cccc2c(=O)[nH]1,2.8389763832092285,1 +[16*]c1c(C)cc(N)nc1C,2.8394742012023926,1 +[9*]n1c([14*])cc(=O)c2ccccc21,2.8396430015563965,2 +[13*][C@H]1Cc2c([nH]c3ccccc23)C(C)(c2ccccc2)N1,2.8399410247802734,1 +[1*]C(=O)NN1CCOCC1,2.8400778770446777,1 +[13*][C@@H]1CCC[C@H]([13*])N1C,2.84163236618042,1 +[14*]c1ccc(S(=O)(=O)c2cncc([16*])c2)cn1,2.8450465202331543,1 +[16*]c1cnc2[nH]ncc2c1,2.8450465202331543,1 +[9*]n1nc([N+](=O)[O-])c([14*])[n+]1[O-],2.8529882431030273,1 +[14*]c1nc([14*])c2c([16*])c(C)oc2n1,2.8559536933898926,1 +[5*]NC(=NC#N)N[5*],2.8590171337127686,2 +[1*]C(=O)CS(=O)(=O)C[8*],2.8591818809509277,2 +[14*]c1nc(O)c([14*])s1,2.8598103523254395,1 +[14*]c1[nH]c2ccccc2c(=O)c1[16*],2.86476993560791,2 +[5*]N1CCn2c1c(C#N)sc2=N,2.8650240898132324,1 +[1*]C(=O)[C@@H]([4*])C,2.8655447959899902,16 +[5*]N1CC(C2CCOCC2)C1,2.8658857345581055,1 +[15*]C1CCS(=O)(=O)C1,2.869211435317993,16 +[14*]c1nc2ccccc2c([16*])c1[16*],2.8706960678100586,2 +[5*]N1Cc2ccccc2C1,2.871385097503662,8 +[16*]c1cc2cc(C)ccc2nc1O,2.8735127449035645,1 +[9*]n1c(C)nc2cnccc21,2.8761412302652993,3 +[4*]CC([4*])CC(=O)O,2.8807902336120605,1 +[8*]CCC,2.883423496300066,71 +[15*][C@@H]1CCC[C@@H]([15*])CC1,2.885003089904785,1 +[9*]n1c([14*])cnc1[14*],2.892913579940796,4 +[1*]C(=O)N1N=C(c2ccncc2)CC1[13*],2.8948826789855957,1 +[10*]N1C(=O)CCC1=O,2.898496150970459,8 +[16*]c1ccc(S(=O)(=O)/C=C/C#N)cc1,2.9000144004821777,1 +[6*]C(=O)NN1C2=C(C(=O)CC(C)(C)C2)C([15*])C2=C1CC(C)(C)CC2=O,2.9024620056152344,3 +[14*]c1nc(C)c2nnc3c([16*])cc([16*])cc3n12,2.9036974906921387,1 +[5*]N[C@@H]1C[C@]([13*])(C)Oc2cc([16*])ccc21,2.905001163482666,1 +[12*]S(=O)(=O)c1cc(F)c([16*])cc1F,2.905768871307373,4 +[15*][C@@]12C[C@@](C)(O)[C@@]([15*])(O)C[C@H]1CCc1cc(O)ccc12,2.9063806533813477,1 +[14*]c1noc2c([16*])c([16*])c([16*])cc12,2.90651273727417,1 +[7*]C1Oc2c([16*])cccc2C1=O,2.9165902137756348,1 +[4*]CC,2.9224337725572185,710 +[3*]O/N=C1/CN2CCC1C2,2.9231910705566406,1 +[7*]C(C)C#Cc1ccc([16*])cc1,2.9231910705566406,1 +[5*]N1CCN(C2=NCC(C)(C)S2)CC1,2.9306936264038086,1 +[8*]CC(F)F,2.9306936264038086,1 +[4*]CC(C)CCC,2.9338526725769043,1 +[16*]c1cc([16*])c([16*])cc1[16*],2.934825897216797,16 +[16*]c1ccccc1,2.9349776997895165,1841 +[10*]N1CCC=CC1=O,2.935145378112793,1 +[14*]c1nccnc1C,2.935145378112793,1 +[16*]c1csc2ccccc12,2.936342239379883,7 +[5*]N/C(=N\O)c1ccnc([14*])c1,2.9390740394592285,1 +[1*]C(=O)[C@@H]([4*])C[8*],2.940031284239234,41 +[14*]c1cc([16*])c2ccccc2n1,2.940123748779297,20 +[4*]CCCN,2.9428503853934154,7 +[8*]CC,2.9432035616742884,369 +[14*]c1c([16*])c2cc(F)ccc2n1C,2.944129467010498,1 +[9*]n1ncc2cnc([14*])cc21,2.9475438594818115,2 +[9*]n1c([14*])nc2ccsc2c1=O,2.955359935760498,1 +[8*]CCCCC(=O)NO,2.9584851264953613,1 +[16*]c1cc([16*])c([16*])c(Br)c1,2.960707664489746,3 +[14*]c1nc2cncc3c2n1CCNC3=O,2.9614548683166504,1 +[3*]On1c([14*])c([16*])c(=O)[nH]c1=O,2.965005397796631,1 +[9*]n1cnc2cnc([14*])nc21,2.967210292816162,1 +[4*]CCC([4*])[8*],2.9734184741973877,4 +[16*]c1ccc(C)c(F)c1,2.976600170135498,2 +[14*]c1ncc(Cl)cc1F,2.978099822998047,2 +[16*]c1cn(C)c2ccc(C#N)cc12,2.978654384613037,1 +[10*]N1C(=O)Cc2ccc([16*])cc2C1c1ccc(Cl)cc1,2.982210159301758,1 +[14*]c1nc2cc(C)ccc2[nH]1,2.9862027168273926,4 +[9*]n1c(=O)n(C)c2cnc3cc([16*])c([16*])cc3c21,2.9874086380004883,1 +[14*]c1csc(N/N=C(\C)c2ccc3c(c2)CCC3)n1,2.9914164543151855,1 +[16*]c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21,2.991591453552246,1 +[10*]N1C(=O)NC2c3ccccc3OC1(C)C2[15*],2.9919629096984863,1 +[15*]C1CCC(N)CC1,2.9921391805013022,3 +[14*]c1cccc[n+]1C,2.9924521446228027,2 +[15*][C@H]1/C(=C\n2cnc3c(N)ncnc32)[C@H]1F,2.9926767349243164,1 +[5*]N1CCc2c(c([14*])nn2[9*])C1,2.998303031921387,5 +[14*]c1nc([14*])c(C#CP(=O)(O)C[C@H](O)CC(=O)O)c([16*])c1[16*],2.9988551139831543,1 +[9*]n1cc(C=O)c2ccccc21,2.9991517066955566,1 +CN1C(=O)CC[C@@]2(C)C1CC[C@H]1[C@@H]3CC[C@H](C4=NCCO4)[C@@]3(C)CC[C@@H]12,3.0077157020568848,1 +[1*]C(=O)N/N=C/C[7*],3.0106029510498047,1 +[16*]c1c(C)c(C)cc2ccccc12,3.0130066871643066,1 +[14*]c1nc([14*])c2[nH]c([14*])nc2n1,3.0174803733825684,1 +[1*]C(=O)CC1c2ccccc2N=C(N2CCCCC2)N1[5*],3.0177180767059326,2 +[12*]S(=O)(=O)c1ccccc1C,3.0220260620117188,4 +[9*]n1nnc2[nH]c(=O)c([14*])nc21,3.0225415229797363,1 +[16*]c1ccc(I)cc1F,3.0226497650146484,3 +[4*]CCC(/N=C1/c2c(O)cccc2Cc2cc([16*])cc(O)c21)C(=O)O,3.0266270637512207,1 +[9*]n1ncc(Cl)c(Cl)c1=O,3.026923656463623,1 +[10*]N1C(=O)CSC1[13*],3.0276171366373696,6 +[9*]n1ccn2c([14*])nnc2c1=O,3.0276557922363283,5 +[9*]n1cc2c(n1)c([14*])nc1ccccc12,3.0289082527160645,1 +[3*]O/N=C(\N)c1ccccc1Cl,3.030184745788574,1 +[10*]N1C(=O)c2nn(C)c(C)c2C1c1ccc(Cl)cc1,3.0321078300476074,1 +[16*]c1ccc2nnc(C)n2c1,3.0321078300476074,1 +[9*]n1cc([14*])nn1,3.0366302818380375,93 +[8*]C([8*])(O)C(F)(F)F,3.0375752449035645,1 +[5*]N1CC[C@]23c4c5ccc([16*])c4O[C@H]2[C@@]2([15*])CC[C@@]3(C[C@@H]2[15*])[C@H]1C5,3.041318893432617,4 +[1*]C(=O)N/N=C/c1ccc[nH]1,3.043586254119873,1 +[14*]c1sc([14*])c(C#N)c1[16*],3.043586254119873,1 +[14*]c1nc2oc3c([14*])ncnc3c2c2c1CCC(C)(C)C2,3.0444254875183105,1 +[15*][C@H]1C[C@@H]2C[C@@H]1[C@H]1O[C@@H]21,3.045839309692383,1 +[1*]C(=O)C([4*])C[8*],3.0467323303222655,5 +[8*]CCCCC,3.0482864379882812,18 +[5*]N1C[C@H]2C[C@@]2([15*])C1,3.051238536834717,1 +[5*]N1CC2CCC(C1)O2,3.053876059395926,7 +[14*]c1sc(C)nc1C,3.05568790435791,4 +[1*]C(=O)[C@H]1c2ccc([14*])nc2CCN1[5*],3.055978298187256,1 +[16*]c1cc(F)c2c(c1)CCC2(C)C,3.055978298187256,1 +[14*]c1nc(O)c2ccccc2n1,3.0579171180725098,1 +[6*]C(=O)CC[8*],3.059210459391276,6 +[16*]c1cc[nH]c(=O)c1,3.0640869140625,1 +[13*]C1CC(c2ccc([16*])cc2)=NN1C(C)=O,3.067488193511963,1 +[5*]N1C(C)CCCC1C,3.067760149637858,3 +[9*]n1cnn([9*])c1=O,3.072116034371512,7 +[14*]c1cccn1C,3.073851776123047,5 +[10*]N1C(=O)OC[C@@H]1[13*],3.074249029159546,4 +[9*]n1cc([14*])nc1[14*],3.07511478000217,9 +[9*]n1cnn2cc([16*])cc2c1=O,3.0784554481506348,1 +[4*][C@@H](C[8*])C(=O)NN,3.079664707183838,1 +[16*]c1cnccc1C,3.080484708150228,3 +[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*],3.0856127738952637,1 +[4*]CCCO,3.0861918131510415,18 +[12*]S(=O)(=O)c1ccc2[nH]c(=O)oc2c1,3.086984634399414,1 +[16*]c1ccc2c(c1)OC1(CCCCC1)O2,3.086984634399414,1 +[8*]C(CC(=O)O)C(F)(F)F,3.0876145362854004,1 +[8*]CC(C)(C)C,3.0879557132720947,8 +[15*]C1Cc2c([16*])ccc([16*])c2CC([15*])C1=O,3.091674327850342,1 +[5*]N1C(c2ccccc2)=NC([13*])([13*])[C@H]1[13*],3.0961861610412598,1 +[14*]c1nc(C)nc2cc([16*])c([16*])cc12,3.097320556640625,1 +[16*]c1cc([16*])cc(N)c1,3.097320556640625,1 +[14*]c1nc([14*])c2cnn(C)c2n1,3.1004867553710938,3 +[14*]c1nc(N)c2c(n1)NC(=O)C2(C)C,3.101233959197998,1 +[12*]S(=O)(=O)c1cn(C)cn1,3.1036597660609653,14 +[15*][C@@H]1C[C@H]1[15*],3.1073684692382812,7 +[12*]S(=O)(=O)c1ccc(O)c([16*])c1,3.1080002784729004,1 +[14*]c1c(Br)c(C)nn1C,3.1084671020507812,1 +[5*]N1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C,3.1101021766662598,2 +[14*]c1cc(=O)n2nc(N)c([16*])c2[nH]1,3.110755681991577,2 +[1*]C(=O)CCCCCCCCCCC,3.1160836219787598,1 +[16*]c1ccc2[nH]c(N)nc2c1,3.1160836219787598,1 +[14*]c1nc([14*])c2c(n1)-c1ccccc1CC2,3.1194281578063965,1 +[4*]C[C@H]([4*])C(=O)O,3.1210777759552,8 +[4*]CC1=C(C(=O)O)N2C(=O)C([7*])C2S(=O)(=O)C1,3.121387004852295,2 +[14*]c1cc([14*])n2nc([14*])nc2n1,3.12335205078125,1 +[15*]C1([15*])CCCNC1,3.123384714126587,2 +[14*]c1sc2c(c1[16*])C(C)CCC2,3.127253532409668,1 +[9*]n1cnc2c1c(=O)n(C)c(=O)n2C,3.1298828125,2 +[12*]S(=O)(=O)c1cc(F)ccc1[16*],3.135626792907715,2 +[16*]c1cccnc1F,3.137166976928711,3 +[9*]n1sc2ccccc2c1=O,3.137209892272949,2 +[16*]c1cc(N)c(F)cc1F,3.1374359130859375,1 +[5*]N1CC(N)C1,3.1374359130859375,1 +[15*][C@@H]1C2=C(CCCC2=O)N=C2COC(O)=C21,3.139047145843506,1 +[10*]N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc([16*])cc3)N2C1=O,3.139176845550537,1 +C=CC12CN[C@@H]3[C@H]4CO[C@H](CC41)[C@]1(C(=O)Nc4ccccc41)[C@@H]32,3.1413235664367676,1 +[5*]N1Cc2[nH]c3ccccc3c2C[C@H]1[13*],3.142449378967285,2 +[14*]c1nc(O)c([16*])c(O)n1,3.143779754638672,1 +Nc1ccc2nc3cc(Br)ccc3nc2c1,3.1516942977905273,1 +[16*]c1ccc(S(=O)(=O)c2cccnc2)cc1,3.152100086212158,1 +[14*]c1cc[nH]n1,3.1559665203094482,4 +[8*]CCC[8*],3.1653760827105977,23 +[16*]c1ccc2c3c([nH]c2c1)[C@@](C)(C(=O)O)NCC3,3.165614604949951,1 +[15*]C1CCN(C(=N)N)CC1,3.169804573059082,4 +[13*]C1SC(N/N=C/c2ccco2)=NC1=O,3.1718931198120117,1 +[12*]S(=O)(=O)c1cccc(O)c1,3.172635078430176,1 +[16*]c1cc(O)c2c(=O)c3ccccc3oc2c1,3.1744680404663086,1 +[4*]CCCCBr,3.1744680404663086,1 +[1*]C(=O)[C@@H](N)CCC(=O)O,3.174588680267334,1 +[5*]NC(C)=N,3.174588680267334,1 +[16*]c1cc(=O)n(C)c2cc(Cl)ccc12,3.180917263031006,1 +[9*]n1c2c(c3ccccc31)C(=O)NCCC2,3.1833744049072266,1 +[13*]C1N=C(c2ccccc2F)c2ccccc2NC1=O,3.1878976821899414,1 +[16*]c1ccc2cc([16*])c(=O)[nH]c2c1,3.188331127166748,1 +[5*]N1C[C@@H]2CCCN2C[C@@H]1C,3.1900792121887207,1 +[5*]N1CCC([15*])(O)CC1,3.1902453104654946,9 +[5*]N1CCC2(CC1)C[C@@H]2[15*],3.1944265365600586,2 +[14*]c1cc(Cl)cn1C,3.1996283531188965,1 +[15*][C@H]1CS(=O)(=O)C[C@@H]1[15*],3.1996283531188965,1 +[16*]c1ccc([16*])c(O)c1,3.1999338323419746,22 +[16*]c1ccc2[nH]ccc(=NN=Cc3cccnc3)c2c1,3.2057852745056152,1 +[16*]c1ccc([N+](=O)[O-])cc1,3.2085004122752063,53 +[14*]c1nc[nH]n1,3.2104403177897134,3 +[5*]N1CCc2nc([14*])nc([14*])c2C1,3.2134222984313965,1 +[14*]c1nc2ccc([16*])c([16*])c2n1C,3.2139501571655273,1 +[4*]CC[4*],3.2140481994145778,379 +[14*]c1snc(O)c1Cl,3.215996742248535,1 +NC1=Nc2cc([N+](=O)[O-])ccc2[C@H]2CCC[C@@H]12,3.2168917655944824,1 +[8*]C([8*])C(C)C,3.217979907989502,1 +[1*]C(=O)CCCCCC/C(=N/O)C([1*])=O,3.218519687652588,1 +[5*]NC1c2ccccc2-c2ccccc21,3.218519687652588,1 +[4*]CC([6*])=O,3.2186961271324934,49 +[8*]C([8*])[8*],3.219204584757487,24 +[7*]C1C(=N)N2N=C(S(C)(=O)=O)SC2=NC1=O,3.221862316131592,1 +[9*]n1ccn2cc([N+](=O)[O-])nc2c1=O,3.224149227142334,1 +[9*]n1nnc([14*])c1[14*],3.228002760145399,9 +[9*]n1nc([14*])c2c3cc([16*])c([16*])cc3c([14*])nc21,3.2280449867248535,1 +[14*]c1sccc1F,3.228684902191162,1 +[9*]n1nc([14*])c2cccnc21,3.228684902191162,1 +[16*]c1ccc(C)cc1N,3.2291111946105957,1 +[9*]n1c(=O)cc([14*])n(C)c1=O,3.2314820289611816,1 +[9*]n1c(=O)ccc2cc(F)c([16*])cc21,3.2314820289611816,1 +[11*]S[11*],3.2340686095887747,402 +[9*]n1c(C)cc2c([16*])c([16*])ccc21,3.2360925674438477,1 +[4*]CCC/N=C1\CC(=O)N(C)C(=O)N1C,3.2375006675720215,1 +[1*]C(=O)[C@H]([4*])CS(=O)(=O)c1ccc2ccccc2c1,3.242434501647949,1 +[5*]N1C[C@H]2CCS[C@H]2C[C@H]1[13*],3.242434501647949,1 +[5*]NC,3.2449807443926413,155 +[13*][C@@H]1CO[C@@]([13*])(C)O1,3.254436492919922,2 +[14*]c1cc2c([nH]1)[C@H](C)NC2=O,3.2580857276916504,1 +[14*]c1nc2c([16*])cccc2c(=O)n1C,3.2580857276916504,1 +[14*]c1nc(N)c([14*])s1,3.261594533920288,2 +[15*][C@H]1CCCNC1,3.262965202331543,6 +[16*]c1cccc2c1OCCO2,3.2641634941101074,1 +[4*]C1(C#N)CC1,3.2646163940429687,5 +[9*]n1c(=O)n([9*])c(=O)n([9*])c1=O,3.265071392059326,1 +[16*]c1cc(I)cc(C)c1[16*],3.269400119781494,1 +[15*][C@H]1CCC2=Cc3c(cc(C)oc3=O)O[C@H]2C1,3.2738890647888184,1 +[12*]S(=O)(=O)c1ccc([16*])c(F)c1,3.2810113430023193,2 +[14*]c1cc(=O)c2ccc3ccccc3c2o1,3.2826600074768066,1 +[16*]c1cccc(F)c1C,3.2834300994873047,3 +[8*]CC1=C(c2ccc3c(c2)OCO3)C(=O)OC1([13*])O,3.284423589706421,2 +[16*]c1ccc(F)c(C#N)c1,3.286479949951172,3 +[14*]c1nc2ccccc2c([16*])c1Cl,3.2908101081848145,1 +[4*][C@@H](CCCN)C(N)=O,3.2926769256591797,1 +CC1=NN(C(N)=S)C(=O)/C1=N/Nc1cccc(Br)c1,3.2943224906921387,1 +[13*]C1CC([13*])N(C)O1,3.294552803039551,1 +[15*][C@@H]1C(=O)N2C(C(=O)O)=C(C(F)(F)F)CC[C@H]12,3.299370765686035,1 +[16*]c1cc(Br)cc(/C=N/O)c1O,3.3010096549987793,1 +CC(C)CC1C2=C(Oc3cc(O)cc(O)c31)C(C)(C)C(=O)C(C)(C)C2=O,3.3029818534851074,1 +[8*]CCC(=O)O,3.313434055873326,21 +[1*]C(=O)[C@H](S)CCCC,3.315613269805908,1 +[8*][C@](C)(O)C(C)C,3.31658935546875,2 +[8*][C@@H](C)CO,3.3175169626871743,6 +[8*]CC(=O)N/N=C\c1ccc([N+](=O)[O-])cc1,3.3186826705932617,1 +[9*]n1nc([14*])c2onc(C)c2c1=O,3.3186826705932617,1 +[16*]c1ccc(O)c([16*])c1,3.3199007670084635,60 +[3*]O[3*],3.320602059804928,2435 +[5*]N1CCC(F)(F)C([15*])C1,3.322399377822876,2 +[10*]N1C(=O)N(C)C([13*])C(C(C)=O)=C1C,3.32603120803833,1 +[13*][C@]1(C)CO[C@@]([13*])(C)C(N)=N1,3.328152656555176,1 +[9*]n1c(Cl)nc2cc(Cl)c(Cl)cc21,3.329979419708252,2 +[10*]N1C(=O)C2Cc3ccccc3CN2CC1([13*])C,3.330183506011963,1 +[14*]c1cn2cccnc2n1,3.330440044403076,1 +[14*]c1cncc(C)n1,3.3329224586486816,2 +[14*]c1nc([14*])n2ccnc(N)c12,3.3355672359466553,4 +[1*]C(=O)CCC[8*],3.3361308656889817,29 +[4*]C([8*])CC,3.3376172383626304,6 +[14*]c1nnc2n1CC(C)(C)CC2,3.337954044342041,1 +[16*]c1cc(C)ccc1C,3.3443000316619873,16 +[16*]c1ccc(O)c(Br)c1,3.3488636016845703,2 +[14*]c1cc([16*])c([14*])nn1,3.3501973152160645,4 +[5*]N1COc2cc3c(cc2C1)OCO3,3.3509435653686523,1 +[16*]c1cc2ccccc2cc1O,3.355212688446045,1 +[15*][C@H]1CC=C(C(C)C)[C@]12C=CC(=O)CC2,3.356447696685791,1 +[12*]S(=O)(=O)c1c(C)cc(C)cc1C,3.3568385442097983,3 +[4*]CC(=O)NO,3.362208684285482,3 +[15*][C@@H]1C=C[C@H]([15*])C1,3.3669168949127197,2 +[14*]c1nc2cnccn2c1[14*],3.3684048652648926,2 +[5*]NC1=NCC(O)CN1,3.370490550994873,2 +[14*]c1cc2sccc2n1C,3.376453399658203,1 +[14*]c1noc2c1CCCC2,3.3779048919677734,3 +[9*]n1c(C)ccc1C,3.3819100062052407,3 +[9*]n1sc2cc(Br)ccc2c1=O,3.382087230682373,1 +[1*]C(=O)C([8*])C,3.3837910970052083,15 +[4*]CCC(F)F,3.386129379272461,1 +[5*]NC1=NC([13*])C([15*])C(C)N1[5*],3.386969566345215,1 +[16*]c1cc(=O)oc2c3c(c4c(c12)O[C@H]1[C@@H]4C1(C)C)O[C@H](C)[C@H](C)[C@@H]3O,3.3892321586608887,1 +[16*]c1ccc(N=C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1,3.3895344734191895,1 +[14*]c1nc2ccc(Cl)cc2s1,3.3899949391682944,3 +[16*]c1ccc2c(c1)OCCC2=O,3.393789768218994,1 +[5*]N[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c(O)c([16*])c2)[C@@]2(F)C(=O)OC[C@H]12)OCO3,3.393789768218994,1 +[16*]c1cc(Br)cc(Br)c1,3.394563913345337,2 +[1*]C(=O)[C@@]([4*])(C)C[8*],3.396172523498535,4 +[13*][C@H]1N=C(c2ccccc2F)c2ccccc2N(C)C1=O,3.399374485015869,1 +O=S1(=O)N=CNc2c(Cl)sc(Cl)c21,3.400907516479492,1 +[9*]n1c([14*])nc2ncn(C)c2c1=O,3.402303695678711,1 +[16*]c1ccc2ccccc2c1/C=N/n1cnnc1,3.402337074279785,1 +[16*]c1cccnc1C,3.405475616455078,3 +[3*]On1c([14*])c([16*])c(=O)[nH]c1=S,3.4061665534973145,1 +[14*]c1c([16*])c2cc(O)c(Br)cc2n1C,3.4067883491516113,1 +[14*]c1nonc1C,3.408833694458008,5 +[14*]c1ccc[nH]1,3.4105517069498696,9 +[10*]N1C[C@H](C)[C@H]([13*])OCCCC[C@@H](C)Oc2ccc([16*])cc2C1=O,3.413628101348877,1 +[10*]N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O,3.4147467613220215,1 +[14*]c1nnc(S)n1/N=C/c1ccco1,3.415269374847412,1 +[9*]n1c(C)c([16*])c([14*])nc1=S,3.417361259460449,2 +[14*]c1ncnc2cc(N)ncc12,3.4173636436462402,1 +[4*]CC(F)(F)F,3.420851135253906,25 +[14*]c1nc2ccsc2n2cccc12,3.4232516288757324,1 +[5*]NC(=N)c1cccs1,3.425088882446289,4 +[15*][C@@H]1C[C@@]23COC[C@@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H]([15*])[C@]([15*])(C)CC[C@]23C)[C@H]1[15*],3.425363063812256,1 +[4*]C[C@](C)(N)C(C)C,3.425363063812256,1 +[8*][C@H](C)C(C)C,3.425363063812256,1 +[5*]N1C[C@@H]2CCc3c([16*])cccc3[C@@H]2C1,3.428135395050049,1 +[9*]n1c(=O)[nH]c2cccc(Cl)c2c1=O,3.428135395050049,1 +[9*]n1cc2nc([14*])n3nc([14*])nc3c2c1,3.431915760040283,1 +[16*]c1ccc(F)c([16*])c1F,3.4331272670200894,7 +[5*]N1C[C@@H](C)O[C@@H](C)C1,3.433609390258789,5 +[16*]c1cc2[nH]c(C)c([16*])c(=O)c2cc1Cl,3.437234401702881,1 +[14*]c1cnc[nH]1,3.4372803370157876,3 +[15*]C1CC2CCC1(C)C2(C)C,3.4407076835632324,2 +[14*]c1nc([14*])c2c([14*])noc2n1,3.4432177543640137,2 +[16*]c1cc(O)c([16*])cc1C,3.448432445526123,1 +[5*]N1CCN([C@H]2c3ccc(Cl)cc3C([C@]([8*])(C)O)=Cc3cccnc32)CC1,3.449413299560547,1 +[16*]c1cc([16*])c2nccc([16*])c2c1,3.451133966445923,2 +[14*]c1cccs1,3.45366845703125,125 +[5*]N1CCC[C@H]1C,3.457516352335612,3 +[4*][C@H](C(=O)NO)[C@@H]([8*])N,3.4617257118225098,1 +[8*]CS(=O)(=O)c1cccc(Cl)c1,3.4617552757263184,1 +[14*]c1sc(C)c(C)c1C#N,3.463670253753662,1 +[9*]n1cc([16*])c2c3c(ncc21)C(=O)N(O)CC3,3.4655966758728027,1 +[14*]c1ccc(Br)s1,3.4693541526794434,4 +[5*]N1CC(C)(C)c2c([14*])nc([14*])nc21,3.4748682975769043,1 +[14*]c1csc(N/N=C/c2cccnc2)n1,3.4754152297973633,1 +[14*]c1ccon1,3.4796973637172153,7 +[5*]N1CCC2Oc3c([16*])cccc3C(=O)N([10*])CC2C1,3.485053539276123,1 +CN1C(=O)CSc2cc(C3=NNC(=O)CC3)ccc21,3.4899001121520996,1 +[9*]n1nc([14*])c2c1-c1ccccc1S(=O)(=O)C2,3.4906506538391113,1 +[7*]C1CC[C@H]2[C@@H](C(=O)[C@H](O)[C@H]3[C@]([15*])(C)[C@@H](O)CC[C@]23C)[C@H]1C,3.492584705352783,1 +[14*]c1ccc([N+](=O)[O-])o1,3.4935822120079627,13 +[14*]c1nsnc1C1=CCCN(C)C1,3.4956307411193848,2 +[14*]c1ccc2c(n1)CC(C)(C)CC2=O,3.4959816932678223,1 +[4*]CC([4*])C[8*],3.497281074523926,2 +[16*]c1c(C)[nH]c2c(F)cccc12,3.4995627403259277,1 +[14*]c1cc2c([16*])c([16*])ccc2o1,3.503218650817871,1 +[14*]c1nccc([16*])c1F,3.503520965576172,1 +[15*][C@@H]1CCC[C@@]([15*])(O)C1,3.504239082336426,1 +[12*]S(=O)(=O)c1cc([16*])c(C)cc1Cl,3.5069146156311035,1 +[16*]c1ccc2cc(C)ccc2c1,3.5077282587687173,3 +[9*]n1cc([16*])c(=O)c2ccccc21,3.5124166011810303,2 +[16*]c1c(C)ccnc1C,3.5143933296203613,1 +[5*]N1CCN([C@H]2c3ccc([16*])cc3C[C@@H]2[15*])[C@@H](C)C1,3.5143933296203613,1 +[16*]c1ccc(Cl)c([N+](=O)[O-])c1,3.515137195587158,1 +[6*]C(=O)/N=c1\sccn1C,3.515137195587158,1 +[14*]c1nncs1,3.519456386566162,8 +[9*]n1ccc2cccc(C)c21,3.521117687225342,1 +[3*]OC1=C(O[3*])C([7*])OC1=O,3.52462100982666,1 +[9*]n1cnc2ccnc(Cl)c21,3.52462100982666,1 +[5*]N1CC(c2cc(F)ccc2F)=C[C@H]1[13*],3.5274453163146973,1 +[9*]n1cnc2c(sc3nccc([16*])c32)c1=O,3.5288772583007812,1 +[16*]c1cc2ccc(C)cc2nc1O,3.529588222503662,1 +[16*]c1ccc2c(ccc[n+]2C)c1,3.5346741676330566,1 +[5*]N1C(=S)C(C#N)C(=O)NC1[13*],3.5390782356262207,1 +[3*]ON,3.5396008491516113,1 +[4*]CCCS(=O)(=O)c1ccc2cc(Cl)ccc2c1,3.5396008491516113,1 +[16*]c1cc(Cl)cc(F)c1[16*],3.5397586822509766,1 +[4*]CCCC([6*])=O,3.547191892351423,7 +[5*]N/C(N)=N\N=C\c1c[nH]c2ccc(O)cc12,3.5503487586975098,1 +[16*]c1c([16*])c([16*])c2occc2c1[16*],3.551919460296631,1 +[14*]c1c([16*])c(C#N)c([14*])n1C,3.5552552541097007,3 +[6*]C(C)=O,3.5574836235541802,77 +[16*]c1c(O)c2cccc3c2n(c1=O)CCC3,3.562623977661133,1 +[16*]c1ccc2ncc([16*])c([16*])c2c1,3.5642741521199546,3 +[10*]N1CCC([13*])([13*])OC1=O,3.567355155944824,3 +[9*]n1nc([14*])cc1/N=C/N(C)C,3.5699310302734375,1 +[6*]C(=O)NN=Cc1cc(O)nc(O)n1,3.571437358856201,1 +[16*]c1c(N)cccc1Cl,3.5726211071014404,2 +[16*]c1cn(C(N)=O)c2ccccc12,3.5729103088378906,1 +[5*]N1C[C@H](F)C[C@H]1[13*],3.5729103088378906,1 +[16*]c1cnc2ccccc2c1,3.5754454930623374,12 +[14*]c1ccc2c([16*])cc([14*])nc2n1,3.579766273498535,2 +[4*]CC#C,3.5801408941095527,11 +[13*][C@@H]1C[C@H](O)[C@@H]([13*])O1,3.584827184677124,2 +[15*]C1C([15*])C([15*])C1[15*],3.5854268074035645,1 +[1*]C(=O)C(=O)[C@H]([4*])C[8*],3.5863404273986816,1 +[14*]c1cc2ccc([16*])cc2cn1,3.5899009704589844,3 +[4*][C@@H](CC(=O)O)C(C)C,3.5935845375061035,1 +[1*]C(=O)[C@@H](N)C[4*],3.594179391860962,2 +[1*]C(=O)C1=C(C)Nc2nc([14*])nn2C1c1ccccc1F,3.594984531402588,1 +[14*]c1[nH]c2cc([16*])ccc2c(=O)c1[16*],3.599630832672119,1 +[9*]n1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21,3.600558280944824,1 +[13*][C@H]1CC(c2ccc(Cl)cc2)=NN1c1ncc(Br)cn1,3.60123872756958,1 +[12*]S(=O)(=O)c1ccsc1[14*],3.6025781631469727,4 +[9*]n1c(=O)c([16*])c([16*])c2ccccc21,3.6034131050109863,1 +[16*]c1ccc(C2=NCCN2)cc1,3.603839874267578,4 +[6*]C(=O)N/N=C(\N)c1ccc([16*])cn1,3.6044483184814453,1 +[12*]S(=O)(=O)C1CC1,3.6063987731933596,15 +[14*]c1csc(/N=C/c2c(C)[nH]c3ccccc23)n1,3.608041286468506,1 +[7*]C1SC(=O)N([10*])C1=O,3.6106154918670654,8 +[14*]c1nc([14*])c2c(n1)CCNCC2,3.6123604774475098,1 +[9*]n1nc2c([14*])nc3ccccc3n2c1=O,3.6124677658081055,2 +[8*][C@@H](C)O,3.6145502726236978,9 +CC1(C)Nc2ccc(C#N)cc2C(N2CCCC2=O)C1O,3.615318775177002,1 +[14*]c1nc([14*])c([14*])s1,3.6188311258951824,15 +[10*]N1C(=O)C(O)=C(C(C)=O)C1[13*],3.6194536685943604,2 +[14*]c1nc(C)ccc1[16*],3.6236298084259033,2 +[1*]C(=O)CCC([4*])C([1*])=O,3.625446319580078,2 +[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O,3.6287331581115723,1 +[16*]c1ccnc2c1cnn2C,3.631072521209717,1 +[13*]C1CSC2(C)CCC(=O)N12,3.63980770111084,2 +[1*]C(=O)C(N)C(C)CC,3.6404623985290527,1 +[14*]c1cc2c(=O)[nH]c(N)nc2[nH]1,3.6409008502960205,2 +[7*]C1CCCOC([13*])([13*])C1,3.642178535461426,1 +[14*]c1cnnc([14*])n1,3.6471762657165527,1 +[5*]N1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@@]2(O)CC[C@@]3(N[C@H]2[13*])[C@H]1C5,3.651113986968994,1 +CC1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C[C@@H](C)[C@H](O)C[C@]4(COC(=O)C1O)[C@]2(C)C31CO1,3.652498722076416,1 +[16*]c1cccc([C@@H]2CC[C@@H](N(C)C)c3ccccc32)c1,3.6532397270202637,1 +[14*]c1ccc([14*])n1C,3.6552658081054688,3 +[16*]c1ccc2c(c1)OC(C)(C)C(O)C2,3.6568942070007324,1 +[16*]c1cc2ccccc2c(/N=N\c2ccc(S(N)(=O)=O)cc2)c1O,3.6601104736328125,1 +[14*]c1cncs1,3.664663791656494,4 +[6*]C(=O)N/N=C1\CCCc2ccccc21,3.6677122116088867,1 +[14*]c1nc(N)n2nc([14*])nc2n1,3.6702113151550293,1 +[5*]N1CCN2C[C@@H]([15*])CC[C@@H]2C1,3.6702113151550293,1 +[5*]N1C[C@H](C)N([5*])C[C@H]1C,3.6705665588378906,2 +[14*]c1cnnn1C,3.6860052744547525,3 +[4*]CCCCC[8*],3.6905670166015625,14 +[9*]n1c(=O)[nH]c2ccccc21,3.693761110305786,2 +[5*]N1CC=C(c2ccccc2)CC1,3.693920135498047,3 +[13*]C1COC(c2c(Cl)c([14*])nn2C)=N1,3.694270133972168,1 +[15*][C@H]1CC[C@@]([15*])(O)C[C@@H]1[15*],3.6967029571533203,1 +[4*][C@@H](C[8*])[C@@H](O)[C@@H](O)CC(C)C,3.6967029571533203,1 +[16*]c1cc2c(O)nc(C)nc2cc1C,3.6973557472229004,1 +[4*]C(CCS([12*])(=O)=O)C(=O)O,3.6973557472229004,1 +[1*]C(=O)CC([4*])(C)C,3.7014122009277344,3 +[1*]C(=O)C1=NNC(=O)CC1,3.704423427581787,2 +[15*][C@H]1CC(=O)OC1O,3.704713821411133,1 +[4*]CC(=O)N/N=C/c1ccco1,3.7052645683288574,1 +[14*]c1nc2ccccc2cc1[16*],3.7149168650309243,3 +[13*][C@@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O,3.7157936096191406,1 +[6*]C(=O)n1ccc(C)n1,3.719046115875244,1 +[3*]OC,3.7202177146935775,2211 +[14*]c1cc([16*])c2nc([14*])nc([14*])c2n1,3.725050926208496,1 +[4*][C@@H](C)[C@H]([8*])C[8*],3.7286782264709473,1 +[14*]c1nc2nc(C)c([16*])c(C)n2n1,3.732761859893799,2 +[1*]C(=O)CCCN,3.7328619956970215,1 +[12*]S(=O)(=O)c1ccc([16*])c2ccccc12,3.7328619956970215,1 +[8*]CCCCCCC(C)=O,3.73325252532959,1 +[16*]c1ccnc2c([16*])cccc12,3.7400197982788086,1 +[14*]c1nc(C)c([16*])c(O)n1,3.740495300292969,5 +[14*]c1oc2ccc(Br)cc2c1C,3.7405056953430176,1 +[16*]c1ccc2c(C)c(Cl)c(=O)oc2c1,3.742466449737549,1 +[1*]C(=O)C1c2cc([16*])c(C)cc2N=CN1[5*],3.7446393966674805,1 +[16*]c1cc(C)cc(Cl)c1,3.7446393966674805,1 +[16*]c1cc([16*])c(Br)cc1[16*],3.7460994720458984,3 +[4*]CCC([8*])C[4*],3.746239185333252,1 +[12*]S(=O)(=O)c1ccc(C#N)cc1,3.747537136077881,2 +[16*]c1coc2cc(O)cc([16*])c2c1=O,3.7505931854248047,1 +[14*]c1cc(N)c(C#N)c([14*])n1,3.751584529876709,1 +[10*]N1CCCC[C@H]([15*])C1=O,3.7517741521199546,3 +[15*]C1CCNC1,3.75290584564209,6 +[5*]N1CCC(F)(F)C([7*])c2ccccc21,3.754812558492025,3 +[16*]c1cc([16*])c2nccc(C)c2c1,3.754985809326172,1 +[4*]C(CCCN)C(C)C,3.754985809326172,1 +[5*]NC=C1C(=O)NC(=S)NC1=O,3.7551207542419434,1 +[5*]N1C[C@H]([13*])O[C@@H]1[13*],3.760751247406006,1 +[8*]CC/N=C/c1ccccc1,3.762821674346924,1 +NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1,3.7687325477600098,1 +[10*]N1C(=O)c2c([16*])ccc(Cl)c2C1=O,3.769643545150757,2 +[13*][C@@H]1COC(=O)[C@@H]([15*])CC/C=C/C[C@@H]([15*])C(=O)N1,3.7698278427124023,1 +[9*]n1c([14*])nc2[nH]nc(C)c2c1=N,3.7731690406799316,1 +[1*]C(=O)CN1C(=O)COc2ccc(S([12*])(=O)=O)cc21,3.776001453399658,1 +[12*]S(=O)(=O)c1cnn(C)c1,3.7769222259521484,1 +Cn1c(=O)c2c(n(C)c1=O)=NC1(CCCCC1)ON=2,3.7774200439453125,1 +[5*]N1CCc2c(c3ccccc3n2C)C1,3.7849764823913574,1 +[4*][C@H](C[7*])C[8*],3.7901124954223633,2 +[4*]CCC1OC(C)(C)Cc2cc([16*])c([16*])cc21,3.792309284210205,1 +[16*]c1cccc2[nH]c(=O)ccc12,3.798426628112793,1 +[16*]c1cccc2cnccc12,3.799511432647705,4 +[12*]S(=O)(=O)c1cccc2ccccc12,3.804931402206421,2 +[12*]S(=O)(=O)c1cc(Br)cc(Cl)c1O,3.805361032485962,2 +[14*]c1cc(C)c2nc([14*])n([C@H]3CCc4cc([16*])ccc43)c2n1,3.8138818740844727,1 +[1*]C(=O)C(C)(C)CC,3.8140907287597656,4 +[5*]N/C=C/C([6*])=O,3.8156957626342773,1 +[14*]c1ccc2c(n1)NC(=O)CO2,3.816401799519857,6 +C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)(C1CSC(=O)N1)C2,3.81797456741333,1 +[5*]N1CCC[C@@H]1C,3.8216004371643066,4 +[9*]n1cnnc1[14*],3.8224315643310547,5 +[13*]C1OC(c2ccccc2)=NN1C(C)=O,3.822714328765869,1 +[7*]C1C(=O)N([10*])N=C1C,3.824000835418701,1 +[13*][C@H]1O[C@@H]2[C@H](Oc3nc(=N)ccn32)[C@@H]1[15*],3.8252720832824707,2 +[9*]n1cnc2sc3c(c2c1=O)CCN(C)C3,3.825338840484619,1 +[16*]c1cccc(C)c1[16*],3.8265852494673296,11 +[14*]c1cc2c([nH]1)C1(CCNCC1)CNC2=O,3.8289642333984375,1 +[16*]c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21,3.8297057151794434,1 +[8*]C(C)(C)C(=O)O,3.8297057151794434,1 +[9*]n1ccnn1,3.8305702209472656,5 +[9*]n1ccc(=O)[nH]c1=O,3.8326136271158853,3 +[7*]C1C(=O)N(S(=O)(=O)c2ccc(C)cc2)c2ccccc21,3.8441643714904785,1 +[16*]c1cccc2c(=O)c3ccccc3oc12,3.8460469245910645,1 +[15*][C@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@]4([15*])C)(C1)OC(=O)C2=C,3.8464388847351074,1 +[1*]C(=O)NN(CC[8*])c1nc(C#N)ncc1Br,3.854074478149414,1 +[15*]C1C=CCC1,3.854074478149414,1 +[12*]S(=O)(=O)c1ccc2c([14*])nncc2c1,3.855863571166992,1 +[16*]c1cc([16*])c(Cl)cc1Cl,3.8621792793273926,1 +[16*]c1ccc2c([16*])c(C#N)cnc2c1,3.8621792793273926,1 +[14*]c1cc([16*])c(C#N)c([14*])n1,3.863710403442383,1 +[7*]C1CCc2nc3ccccc3c(N)c2C1=O,3.867766857147217,1 +[12*]S(=O)(=O)/C=C/c1ccccc1,3.8704426288604736,4 +[14*]c1sc2ccc(C)cc2c1[16*],3.8728842735290527,1 +[5*]N1CCCc2ccc(Cl)c(F)c21,3.8751931190490723,1 +[4*][C@H](C(=O)O)[C@@]1(c2ccc(F)c(C)c2)NCC(=O)N(C[8*])c2ccccc21,3.8819150924682617,1 +[12*]S(=O)(=O)c1cc(Cl)ccc1Cl,3.8834617137908936,2 +[12*]S(=O)(=O)c1ccc(N)cc1,3.8876336415608725,3 +[14*]c1nc([14*])c(Br)o1,3.8901710510253906,1 +[16*]c1c(C)cc(=O)[nH]c1C,3.9006943702697754,1 +[7*]CC(C)(O)CCCCCCC,3.904303550720215,1 +[16*]c1ccc2c(c1)Nc1nccnc1S2,3.905189037322998,1 +[8*]CCC(C)C(=O)O,3.905189037322998,1 +[9*]n1cc([16*])c2cnccc21,3.9085988998413086,1 +[13*]C1CON=C(c2ccc([16*])c([14*])n2)N1,3.909003734588623,1 +[13*][C@@H]1NCCN[C@@H]1[13*],3.9123940467834473,1 +CCC1(C)Cc2ccccc2-c2[nH]nc(O)c21,3.91257905960083,1 +[16*]c1c([16*])c(O)c2c(c1C)COC2=O,3.918532371520996,3 +[5*]N1CCN([5*])[C@H](C)C1,3.920473965731534,11 +[14*]c1ccc(C)o1,3.9244651794433594,24 +[14*]c1coc(C)n1,3.9274353981018066,1 +[14*]c1[nH]c2ccc([16*])cc2c1[16*],3.92794132232666,4 +[5*]NS(=O)(=O)N(C)C,3.929304838180542,2 +[1*]C(=O)CCCCCCC(=O)NO,3.9339566230773926,1 +[14*]c1cc([16*])c(C#N)c(N)n1,3.940840403238932,3 +[15*]C1(C)CC1,3.9447361628214517,3 +[14*]c1cn2c(ccc3cc([N+](=O)[O-])ccc32)n1,3.9465651512145996,1 +[10*]N1CC(=O)N2C(c3ccc(C)cc3)c3[nH]c4ccccc4c3C[C@H]2C1=O,3.948666572570801,1 +[13*][C@H]1N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O,3.9506678581237793,1 +[5*]NC1CCCc2ccccc21,3.9538094997406006,2 +[12*]S(=O)(=O)c1cc2ccnc(Cl)c2s1,3.9542951583862305,1 +[16*]c1cc(O)nc2cc3c(cc12)[C@H](CC)[C@H](C)CN3,3.9551310539245605,1 +[9*]n1c(=O)c2cccnc2n([9*])c1=O,3.9554638862609863,1 +[9*]n1nc([14*])c2c1CCNC2,3.958446979522705,2 +[4*][C@@H](C)CO,3.959369659423828,3 +[12*]S(=O)(=O)c1c(C)noc1C,3.9597864151000977,1 +[14*]c1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C,3.9608426094055176,1 +[5*]NS(N)(=O)=O,3.9653142293294272,3 +[12*]S(=O)(=O)c1ccc(F)c(F)c1,3.9677863121032715,1 +[16*]c1cccc2c1C(=O)c1ccccc1-2,3.9740936756134033,2 +[16*]c1ccc2occ(C)c2c1,3.9745821952819824,1 +[15*][C@H]1CC[C@H](C)CC1,3.976078669230143,3 +[14*]c1cc2cc([16*])c([16*])c([16*])c2[nH]1,3.9818406105041504,2 +[5*]N1CCOCC(O)C1,3.9824142456054688,1 +[5*]NC([2H])([2H])[2H],3.9838900566101074,2 +[5*]N1CCN([5*])C([13*])C1,3.985221516002308,11 +[6*]C(=O)N1N=C(c2ccc([16*])cc2)C[C@@H]1[13*],3.9911980628967285,1 +[9*]n1nc2c3cc([14*])nn3ccn2c1=O,3.9916954040527344,2 +[14*]c1nc2c(=S)n(C)c(=O)n(C)c2[nH]1,4.000499725341797,1 +[15*][C@H]1CC[C@H]([15*])C1,4.0011210441589355,1 +[5*]N1CCc2ccccc2[C@@H]1c1c[nH]c2ccccc12,4.003105163574219,1 +[10*]N1CCCN([10*])C1=O,4.005229473114014,1 +[14*]c1cc(O)c(C)c(=O)o1,4.009802341461182,1 +[8*]C[C@@H](O)CCCCCCCO,4.009802341461182,1 +[16*]c1coc2cc(O)ccc2c1=O,4.015346050262451,1 +[14*]c1noc([14*])c1[16*],4.018420537312825,12 +[13*]C1OCC(C)(C)CO1,4.019160270690918,1 +[5*]N1C[C@@H]2CCCO[C@@H]2[C@H]([15*])C1,4.02180814743042,1 +[9*]n1ncc2cc(C#N)c(N)nc21,4.0245537757873535,1 +[13*]C1Cc2cc([16*])ccc2O1,4.026235103607178,2 +[4*]CC([7*])C([6*])=O,4.028457164764404,1 +[5*]N(C)C,4.0328730407904985,321 +[16*]c1ccc(/N=C\c2ccc([16*])cc2C)cc1,4.035086631774902,1 +[3*]OC([7*])C(C)=O,4.037442684173584,1 +[5*]NS(=O)(=O)N1CCC([15*])CC1,4.03928804397583,1 +[16*]c1ccc2c(=O)c3cc(Cl)c(Cl)cc3[nH]c2c1,4.039760112762451,1 +CN(C)C1=NC(c2ccc([N+](=O)[O-])cc2)c2ccccc2C1,4.040928363800049,1 +[10*]N1C(=O)[C@H]([15*])C[C@H]1[13*],4.041266441345215,1 +[5*]NC(=NC1CCCCC1)N[5*],4.041911602020264,1 +[9*]n1c(=O)c2ccc([16*])cc2n([9*])c1=O,4.043208599090576,1 +[16*]c1ccccc1S(=O)(=O)C(C)C,4.044226964314778,3 +[10*]N1C(=O)C2CCC([15*])CC2C1=O,4.049839496612549,1 +[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*],4.050282069614956,7 +[12*]S(=O)(=O)c1cc([14*])sc1C,4.057605266571045,1 +[5*]N1C[C@H](C2CC2)[C@@H](N)C1,4.057605266571045,1 +[9*]n1c(=O)n([9*])c2c([16*])cc(Cl)cc21,4.05804967880249,1 +[6*]C(=O)C[8*],4.059125627790179,21 +[14*]c1ncc(C)c2c1c1cnccc1n2C,4.060736179351807,1 +[14*]c1ccc2cc([16*])ccc2n1,4.063892364501953,6 +[8*]C[C@@H](C[C@@H](N)C(=O)O)C(=O)O,4.074182033538818,1 +[1*]C(=O)CC[S+](C)C,4.075033187866211,1 +[1*]C(=O)[C@@H](N)[C@H]([8*])C(=O)NN(C)C,4.0759172439575195,1 +[9*]n1nc([14*])n(N)c1=O,4.079640865325928,2 +[10*]N1C(=O)NC2(CCCc3sccc32)C1=O,4.08009672164917,1 +[10*]N1CCCC1=O,4.083187648228237,14 +[4*]CCCCCC([8*])(C)C,4.085208415985107,2 +[10*]N1CCC[C@]2(N[C@H]([13*])[C@@H]3C(=O)N(C)C(=O)[C@@H]32)C1=O,4.085970401763916,1 +[9*]n1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12,4.0927557945251465,1 +[5*]N1Cc2c[nH]c3c(=O)n(C)cc(c23)-c2cc(S(C)(=O)=O)ccc21,4.096219062805176,1 +[14*]c1cc2ccc([16*])cc2[nH]1,4.102545261383057,2 +[14*]c1nn2c([14*])ccnc2c1[16*],4.106532096862793,1 +[5*]N1CC2CCC(C1)N2C,4.106532096862793,1 +[14*]c1cc(C)cs1,4.11361837387085,1 +[7*]CCN,4.115476131439209,2 +[15*]C1CC2CCC(C1[15*])N2C,4.116855621337891,3 +[15*]C1CCCCC1,4.118786025628811,205 +[4*][C@@H](CC(C)C)C(=O)O,4.1192522048950195,3 +[4*]C1([15*])COc2ccccc2OC1,4.120010852813721,1 +[4*]CCC1=CCSCC1,4.120010852813721,1 +[16*]c1ccc([16*])c([N+](=O)[O-])c1,4.12300630049272,22 +[4*][C@@H](C[8*])CCN,4.129317760467529,1 +[6*]C(=O)CCCCCC[8*],4.132660865783691,2 +[13*][C@H]1Cc2ccccc2CN1,4.137866497039795,2 +[4*]C1([15*])CCOCC1,4.142577648162842,1 +[9*]n1ncc2c([14*])nc([14*])nc21,4.1464996337890625,6 +[4*]C[C@H]([8*])C,4.152480602264404,1 +[8*]CC(C)(C)C(=O)O,4.152480602264404,1 +[8*]CC[8*],4.1525090915053635,134 +[4*][C@@H](CC(N)=O)C(=O)O,4.1559014320373535,1 +[14*]c1[nH]cnc1Cl,4.1582770347595215,1 +[16*]c1cnnc(O)c1Cl,4.160486698150635,1 +[16*]c1cc(C)c2nnc(C)n2c1,4.16274881362915,2 +[9*]n1c2c(c3ccccc31)CCCC2,4.166324138641357,1 +[14*]c1nc([14*])c(Cl)c([14*])n1,4.168315887451172,1 +[14*]c1nc2cc([16*])cc(N)c2nc1[14*],4.168375492095947,1 +[14*]c1ncc([16*])c(N)n1,4.168832302093506,4 +[13*][C@@H]1CCc2c([16*])cc3c(nc(C)n3C)c2O1,4.170200347900391,1 +[16*]c1ccsc1C,4.170200347900391,1 +[9*]n1ccn([9*])c(=O)c1=O,4.172980308532715,1 +[8*]C/N=C/c1ccc([N+](=O)[O-])cc1,4.174854755401611,1 +O=C1Cc2c([nH]c3c(I)cccc23)-c2cccnc2N1,4.176736354827881,1 +[14*]c1cc([16*])cn1S(=O)(=O)c1cccc([16*])c1,4.177830219268799,1 +[14*]c1n[nH]c2cc(F)c([16*])cc12,4.183563232421875,1 +[14*]c1ccc([N+](=O)[O-])s1,4.187042236328125,5 +[1*]C(=O)[C@@H](N)C[8*],4.187355804443359,5 +[12*]S(=O)(=O)c1ccc(/N=C/c2cc([16*])cc3c2OCOC3)cc1,4.192819595336914,1 +[13*]C1NC=CS1,4.192819595336914,1 +[1*]C(=O)C(C)CC(=O)[C@@H](N)CCCCN,4.192999362945557,1 +[16*]c1ccc2cc1CN(C)C/C=C/CCOc1cccc(c1)-c1ccnc(n1)N2,4.194438934326172,1 +[7*]C1S/C(=N\c2ccccc2)N(C)C1=O,4.195384502410889,1 +[12*]S(=O)(=O)c1cc(Cl)cc(Cl)c1,4.195559310913086,5 +[14*]c1nc(C)c([16*])c2ccccc12,4.1988091468811035,1 +[1*]C(=O)C1=CCCCC1S([12*])(=O)=O,4.200816631317139,1 +[14*]c1cc(O)c([16*])c2ncnn12,4.204521179199219,1 +[6*]C(=O)N/N=C/c1cn([9*])c2ccccc12,4.208014011383057,1 +[16*]c1c[nH]c2ncccc12,4.2089338302612305,2 +[9*]n1c(=O)c2[nH]c([14*])cc2n([9*])c1=O,4.210062503814697,1 +[14*]c1nc(N)nc2ccccc12,4.212397575378418,1 +[15*]C1CC(C)(C)[S+]([O-])C(C)(C)C1,4.21421480178833,1 +[16*]c1cc([16*])c(Br)c(Br)c1[16*],4.215500831604004,1 +[16*]c1cc(O)cc(F)c1,4.231781959533691,2 +[14*]c1ncc2[nH]c([14*])cc2n1,4.233644008636475,1 +[14*]c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc([16*])c2)[nH]c1=O,4.234125137329102,2 +[13*][C@@H]1COC(C)(C)O1,4.240264892578125,1 +[4*]C(CC=C)[C@H]([4*])[8*],4.240264892578125,1 +[9*]n1c([14*])c([16*])c2cc(Cl)ccc21,4.241810321807861,1 +[16*]c1ccc2c(c1)CC[C@H]1N(C)C(=O)CC[C@]21C,4.24593448638916,2 +[14*]c1cc([16*])cnn1,4.246724605560303,1 +[14*]c1ncc(F)cc1F,4.246724605560303,1 +[16*]c1c(F)cncc1F,4.246724605560303,1 +[16*]c1cc(N)[n+](CCCC(=O)O)nc1C,4.2470879554748535,1 +[1*]C(=O)CC([4*])[8*],4.2476372718811035,1 +[4*]CC(C)(C)C[8*],4.2600579261779785,1 +[4*]CC1=C(C)c2ccc([16*])cc2CC1,4.2600579261779785,1 +[15*][C@H]1CCc2n[nH]c(=O)cc2C1,4.265227317810059,1 +[5*]N1CCC2c3cccc(O)c3CC[C@H]21,4.266556262969971,1 +[1*]C(=O)n1cc([16*])c2ccccc21,4.269192218780518,1 +[15*][C@@H]1C[C@H]1N,4.269192218780518,1 +[16*]c1ccccc1C#Cc1ccccc1,4.269475936889648,1 +[14*]c1cc([16*])c2c([14*])[nH]nc2n1,4.272110462188721,1 +[1*]C(=O)C([7*])N[5*],4.272242546081543,8 +[4*]CC(=O)NNC([6*])=O,4.273025240216937,7 +[9*]n1c([14*])cc(O)c([16*])c1=O,4.27446985244751,1 +[16*]c1ccc2c([16*])cc(=O)oc2c1,4.275012969970703,5 +[13*][C@@H]1C[C@H]([15*])CN1,4.2765069007873535,1 +[5*]N1CCSC1,4.2765069007873535,1 +[13*][C@H]1C[C@@H](O)CC(=O)O1,4.277078151702881,1 +[15*][C@@H]1C2C(=CCC[C@@H]2[15*])C=C[C@@H]1C,4.277078151702881,1 +CN1c2ccc(O)cc2CN2CCc3ccccc3C21,4.279653072357178,1 +[14*]c1nc([14*])c(C)c(=O)[nH]1,4.281538963317871,2 +[14*]c1nc([14*])c2cc([16*])c(C)n2n1,4.281925678253174,1 +[16*]c1cccc(N)c1,4.285002899169922,10 +[1*]C(=O)CCCC[8*],4.285375118255615,4 +[5*]N(C)/C(=N\O)c1ccc(C)nc1[14*],4.2859416007995605,1 +[16*]c1ccc(C#Cc2cc([16*])ccc2Cl)cc1,4.290420214335124,3 +[11*]SC,4.290961770450368,85 +[15*][C@@H]1CC[C@@H](O)[C@H]1O,4.291895389556885,1 +[9*]n1cnc2c(N)nc(F)cc21,4.291895389556885,1 +[5*]N1C(c2ccc([14*])o2)=NOC1[13*],4.293684005737305,2 +[13*][C@H]1CCCN1C,4.295661449432373,1 +[5*]N1CC=C(c2ccc3[nH]cc([16*])c3c2)CC1,4.295661449432373,1 +[4*][C@@H](C)C(F)(F)F,4.296344757080078,6 +[9*]n1c([14*])nc([14*])c1C,4.297712326049805,1 +[10*]N1C(=O)Nc2ccccc2N1O,4.299855709075928,1 +[16*]c1ccc2nonc2c1,4.306230227152507,3 +[15*]C1(C#N)CCC1,4.306741237640381,1 +[15*]C1CCOC1=O,4.308321475982666,2 +[14*]c1nc2c([14*])nccn2c1[14*],4.312108516693115,2 +[14*]c1ocnc1C,4.312543869018555,2 +[13*][C@H]1OC[C@]([15*])(O)[C@@H]1O,4.317254543304443,1 +[14*]c1ccc([14*])s1,4.3196258544921875,35 +[14*]c1ccc2c(n1)NCCC2,4.319846343994141,5 +[16*]c1ccc([N+](=O)[O-])cc1Cl,4.3202972412109375,1 +[14*]c1nc([N+](=O)[O-])nn1C,4.3203253746032715,1 +[1*]C(=O)C[C@@H](N)CCCCN,4.32075309753418,1 +[5*]NC1=NCC([15*])C(=O)N1,4.32075309753418,1 +[16*]c1ccc([16*])c(O)c1C,4.321474552154541,1 +[14*]c1ccc(S(=O)(=O)CC)cn1,4.325037956237793,2 +[4*][C@@H](C)[C@@H]([8*])O,4.325685024261475,1 +[13*]C1N=C(c2ccc([16*])cc2)c2ccccc2N(C)C1=O,4.327285289764404,1 +[14*]c1cc2cc(C(=N)N)ccc2[nH]1,4.332876205444336,1 +[10*]N1C[C@@H]2C[C@H]([15*])CN2C1=O,4.335479259490967,1 +[14*]c1cnc2cc(Cl)ccc2n1,4.337316513061523,1 +[13*][C@@H]1CCc2cc([16*])ccc2O1,4.339565753936768,1 +[15*]C1CCNCC1,4.3422305199407765,31 +[8*]CCF,4.346303939819336,3 +[14*]c1nc2ccc([16*])cc2nc1[14*],4.349442481994629,4 +[4*]C(C)(C)C[8*],4.353466033935547,2 +[15*]C1([15*])Cc2ccccc2C(N)=C1C#N,4.355831146240234,1 +[7*]C1C(=O)N(C[8*])c2ccc(Cl)cc21,4.3572096824646,1 +[7*]C1Nc2ccccc2/C1=N\O,4.3572096824646,1 +[13*]C1(C)Cc2c([16*])cc([16*])cc2O1,4.358791828155518,1 +[16*]c1cccc([16*])c1F,4.35955674307687,7 +[8*]C(C)C(=O)NNC(=O)NNC(=O)NO,4.360233783721924,1 +[16*]c1c(C)c(Cl)cc(Cl)c1O,4.361416816711426,1 +[4*]CC1c2ccccc2-c2ccccc21,4.361759185791016,3 +[14*]c1ncn(C)c1[14*],4.3621602058410645,2 +[4*]CC(=O)N/N=C/c1ccc([14*])o1,4.36230993270874,1 +[15*]C1CC2(C)CCC1C2(C)C,4.364470481872559,2 +[9*]n1c([14*])cnc1N,4.365024566650391,1 +[5*]N1COc2ccc3ccccc3c2C1,4.366919040679932,1 +[16*]c1cncc(C)c1[16*],4.367150783538818,1 +[5*]N1CCC2(CCNC2=O)CC1,4.367150783538818,1 +[5*]N1[C@H]([13*])C=C(C(=O)O)[C@@H]1[13*],4.368300914764404,1 +[14*]c1cn2c(n1)sc1cc(O)ccc12,4.3688578605651855,1 +[4*]C([4*])C([6*])=O,4.371998310089111,1 +[14*]c1ccc([14*])o1,4.3787681178042765,38 +[7*]C/C=N/NC(=O)CC[8*],4.379114627838135,1 +[15*]C1(O)CCCCC1,4.379303932189941,4 +[1*]C(=O)CC[C@H](N)C(=O)O,4.3853020668029785,2 +[5*]N1CCC2(CC1)CCN([5*])CC2[15*],4.389773845672607,2 +[14*]c1nc2cc([16*])cc([16*])c2o1,4.394449710845947,1 +[5*]N1CCC(O)C(C)C1,4.394449710845947,1 +[4*]CCC[4*],4.39932868594215,168 +[16*]c1ccc2c(c1)CCC2=O,4.4020161628723145,1 +[3*]OC(F)F,4.403827833092731,23 +[4*]CCCCCC[8*],4.404143333435059,8 +[9*]n1ccc([16*])c1C,4.408147811889648,1 +[16*]c1c(C)c2ccc(O)c(C)c2oc1=O,4.413877010345459,1 +[14*]c1sc([14*])c(Cl)c1C,4.414747714996338,1 +[15*][C@H]1CC1(C)C,4.415553092956543,1 +[16*]c1c[nH]c2ccc([N+](=O)[O-])cc12,4.418664455413818,2 +[1*]C(=O)C([4*])CC[4*],4.41963005065918,2 +[7*]C1S/C(=N\C(C)C)N([10*])C1=O,4.424324989318848,1 +[13*]C1Oc2cc([16*])c([16*])cc2C1=O,4.424415111541748,1 +[4*][C@@H](C(=O)O)C(C)C,4.432778040568034,3 +[4*]C(C)(C)C,4.436851501464844,112 +[7*]C([8*])Br,4.437558650970459,1 +[5*]N1C[C@@H]([15*])[C@H](O)C[C@@H]1[13*],4.43861198425293,1 +[14*]c1[nH]c([14*])c([16*])c1[16*],4.438841819763184,1 +[6*]C(=O)/C=N/O,4.438841819763184,1 +[6*]C(=O)N/N=C/c1ccc[nH]1,4.441337585449219,2 +[14*]c1ncc(C)cn1,4.443502426147461,2 +[9*]n1nnc2ncc([14*])nc21,4.444773197174072,2 +[5*]NC(=S)N/N=C1\C(=O)Nc2c(F)cccc21,4.445225238800049,1 +[7*]CC#N,4.446585845947266,5 +[4*][C@H](/C=C(\F)S(=O)(=O)c1ccccc1)CC[8*],4.450246334075928,1 +[9*]n1c([14*])c(C)c2cc(O)ccc21,4.451358795166016,3 +[14*]c1cc2c(c(=O)o1)[C@H](O)[C@H]1C[C@@H]([15*])C[C@@H](O)[C@]1(C)O2,4.4540324211120605,1 +[4*]C[C@]([4*])([8*])C,4.4540324211120605,1 +[16*]c1cccc2c1C=[N+](c1cccc(F)c1)CC2,4.454661846160889,1 +[12*]S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,4.454793930053711,1 +[5*]N1c2ccc(Cl)cc2S(=O)(=O)c2c1sc([14*])c2N,4.459039688110352,1 +[6*]C(=O)CC,4.4597930908203125,7 +[9*]n1ccc2ncccc2c1=O,4.460411548614502,1 +[9*]n1cc([16*])c(=O)c2ccc([16*])c(F)c21,4.461123943328857,1 +[15*]C1([15*])C(=O)NC(=O)NC1=O,4.462277889251709,1 +[4*]C1([15*])C(=O)NC(=O)NC1=O,4.462277889251709,1 +[14*]c1cc2c(s1)Nc1ccc(F)cc1N=C2N1CCN(C)CC1,4.463593006134033,1 +[16*]c1cccnc1Cl,4.463795979817708,3 +[13*]C1OC(c2ccc([16*])cc2)=NN1C(C)=O,4.467129230499268,1 +[7*]CC1=Nc2ccccc2C1(C)C,4.467492580413818,1 +[8*]CCC(F)(F)F,4.46990966796875,4 +[1*]C(=O)[C@@H](N)CCS(C)(=O)=O,4.475135803222656,1 +[4*][C@H](CO)[C@@H]([8*])O,4.475135803222656,1 +[5*]N1Cc2ccc([14*])nc2Nc2ccc3ncccc3c21,4.479889392852783,1 +[5*]NC1=NCCCN1,4.4824042320251465,1 +[1*]C(=O)C[C@H](C[8*])C([1*])=O,4.48755407333374,1 +[10*]N1Cc2cccc(F)c2NC1=O,4.48755407333374,1 +[16*]c1cc(C)c2[nH]ncc2c1,4.48755407333374,1 +[4*]C([8*])C([6*])=O,4.487964630126953,2 +[9*]n1ncc2c([16*])cccc21,4.49086316426595,3 +[5*]N1CCC[C@@]1([13*])C,4.491265296936035,1 +[5*]N1CC[S+]([O-])CC1,4.496078968048096,1 +[15*]C1CCCC1=O,4.50169038772583,1 +[5*]NC1=NS(=O)(=O)c2ccccc21,4.506664276123047,1 +[16*]c1cnc(C#N)c([16*])c1,4.506894588470459,2 +[13*][C@H]1O[C@@H]2[C@@H](Oc3nc(=N)ccn32)[C@@H]1[15*],4.509108066558838,1 +[13*]C1Cc2cc([16*])c([16*])cc2C(c2ccccc2)=N1,4.510322093963623,1 +[5*]N1CC[C@]23c4c5ccc([16*])c4O[C@H]2C(=O)CC[C@@]3([15*])[C@H]1C5,4.511621952056885,2 +[9*]n1c(=O)[nH]c2cc([16*])c([16*])cc2c1=O,4.512303352355957,2 +[9*]n1c([14*])nc2cc(Cl)c(Cl)cc21,4.516096115112305,2 +[1*]C(=O)C(=C)Br,4.518906593322754,1 +[16*]c1c[nH]c2ccc(C#N)cc12,4.519248008728027,2 +[13*][C@@H]1CC[C@@H]([15*])CO1,4.521441459655762,2 +[15*][C@H]1C[C@@]23C=C[C@]1([15*])[C@@H]1Oc4c([16*])ccc5c4[C@@]12CCN(C)[C@@H]3C5,4.528060436248779,1 +[9*]n1c([14*])c([16*])c2cc(O)ccc21,4.529767036437988,2 +[16*]c1cc(F)c([16*])c(F)c1,4.5297955104282925,7 +[13*][C@@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)O1,4.530763149261475,1 +[6*]C(=O)N/N=C/c1cccc([16*])c1,4.534348169962565,3 +[4*]CCC(F)(F)F,4.540413326687283,9 +[10*]N1C(=O)C([13*])ON=C1c1cnccn1,4.5440168380737305,1 +[9*]n1cc([16*])c2ccccc21,4.544464914422286,19 +[5*]N1CCC2([15*])CC1Cc1ccccc12,4.544674396514893,1 +[5*]N(C)C=S,4.550870418548584,1 +[13*]C1CC(c2c([16*])ccc3ccc(=O)oc23)=NN1c1ccc(S(N)(=O)=O)cc1,4.551264762878418,1 +[16*]c1cc2ncc([16*])c([16*])c2cc1[16*],4.553225040435791,2 +[14*]c1nc2c([16*])ccc([16*])c2s1,4.556882381439209,1 +[5*]N1CCC(S(=O)(=O)c2cccc([16*])c2)CC1,4.556882381439209,1 +[16*]c1ccc(F)c2ccccc12,4.558206081390381,1 +[16*]c1cc(F)c2[nH]ccc2c1,4.558495044708252,1 +[5*]NC1=NS(=O)(=O)c2c(Br)c(Cl)cc(O)c2N1,4.558495044708252,1 +[9*]n1nc([14*])c2c([16*])cc([14*])nc21,4.56545352935791,1 +[14*]c1nc([14*])c2cc([16*])c([16*])cc2n1,4.566204833984375,5 +[16*]c1c(N)nc(S)nc1O,4.56928825378418,1 +[1*]C(=O)/C(C#N)=C1\SCC(=O)N1[10*],4.570132255554199,1 +[7*]CCCCCCCCCCC,4.577340126037598,2 +[4*][C@@H](CCC(=O)O)C(=O)O,4.577694892883301,4 +[16*]c1cc(F)c(O)c(F)c1,4.5789570808410645,1 +[14*]c1[nH]c2ccccc2c1[16*],4.580934797014509,7 +[7*]CCC([8*])(C)C,4.582193851470947,1 +[4*]C1(c2ccccc2)C(=O)Nc2ccc([16*])cc21,4.582918167114258,1 +[9*]n1nnc2c(N)nc([14*])nc21,4.585634708404541,1 +[4*]CC1OCCc2ccccc21,4.587064266204834,1 +[1*]C(=O)C1CC2([15*])CCCN([5*])C2c2c1[nH]c1ccccc21,4.590896129608154,1 +[14*]c1cc2c(o1)C[C@H]1[C@H]3[C@@H](OC(=O)[C@H]23)[C@H](O)[C@H]2C(C)(C)CCC[C@]12C,4.5920023918151855,1 +[13*]C1(O)CC(c2ccc([16*])cc2)c2c(C)ccc(C)c2O1,4.59833288192749,1 +C/C(=N\Nc1nnc(Cl)c2ccccc12)c1ccccc1,4.598588466644287,1 +[10*]N1C(=O)c2c([14*])ncn2C[C@]1([13*])C,4.600761413574219,1 +[14*]c1n[nH]c2c1Cc1ccc([16*])cc1-2,4.602050304412842,1 +[9*]n1c([14*])nc2sc([14*])c(C)c2c1=O,4.60207462310791,1 +[9*]n1c(=O)n([9*])c2nc([14*])ncc21,4.605722904205322,2 +[4*]CC#CCCCCCCC,4.606530666351318,1 +[16*]c1ccc2cc([16*])ccc2c1,4.6081725226508246,9 +[1*]C(=O)C(C)C[4*],4.611326694488525,2 +[9*]n1ncc2cc(C#N)cnc21,4.612314701080322,1 +[13*][C@@H]1C/C=C/C(=O)N[C@H]([13*])C(=O)NCC(C)(C)C(=O)O[C@@H]([13*])C(=O)O1,4.61284065246582,2 +[14*]c1nc(S(=O)(=O)c2ccccc2)c([14*])o1,4.613792896270752,2 +[14*]c1nnc2nc(C)cc(C)n12,4.61419153213501,1 +[6*]C(=O)N/N=C1\CC[C@]2(C)C(=C1C)C(=O)O[C@H]2[13*],4.615190029144287,1 +[14*]c1nc2c(C)c(C)ccc2cc1[16*],4.616189479827881,1 +[14*]c1nc([14*])c([N+](=O)[O-])c(N)n1,4.617023944854736,1 +[14*]c1sncc1Br,4.61754846572876,1 +[5*]N1CNS(=O)(=O)c2sc(Cl)cc21,4.617776870727539,1 +[14*]c1nc2ccccc2[nH]1,4.617818524760585,31 +[9*]n1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc3c(cc21)OCO3,4.618863582611084,1 +[8*]CC([8*])N,4.6194071769714355,2 +[12*]S(=O)(=O)c1ccc([16*])c(N)c1,4.6199259757995605,1 +[5*]N1CC[C@H](N)C1,4.621284484863281,2 +[16*]c1ccccc1O,4.62243423461914,20 +[13*]C1CCc2cc([16*])ccc2O1,4.625443458557129,1 +[16*]c1cc([16*])cc([16*])c1,4.628353663853237,84 +[5*]N1CCOc2ccccc2C1,4.628570556640625,1 +[15*]C1C2CC3CC(C2)CC1C3,4.628625657823351,9 +[14*]c1ccc(/C(=N/O)n2cnc(C)c2)cn1,4.637240409851074,1 +[16*]c1cc2c([16*])ccc([16*])c2nc1O,4.638214588165283,1 +[14*]c1nc2cc([16*])ccc2[nH]1,4.638931819370815,14 +[5*]N1CCC[C@@H]1[13*],4.6467428768382355,17 +[5*]N1CCc2cc([16*])cc3c2[C@H]1Cc1cccc(O)c1-3,4.650603771209717,1 +[4*]CCCCCCC,4.659443446568081,7 +[5*]N1CCC2(C=CCCC2)Cc2ccccc21,4.65992546081543,1 +[1*]C(=O)CCC([1*])=O,4.66688232421875,15 +[13*][C@H]1OC(=O)C[C@@H]1[15*],4.667099475860596,1 +[3*]On1c([14*])nc2ccccc2c1=O,4.6692070960998535,1 +[15*]C1CCN(S(=O)(=O)/N=C(\NC)N2C[C@H]([15*])C(c3ccc(Cl)cc3)=N2)CC1,4.671260356903076,1 +[5*]N1CCC2(CC1)CN([10*])C(=O)O2,4.671926975250244,4 +[16*]c1ccc2[nH]ccc2c1,4.672756958007812,5 +[5*]N1C[C@@H]([13*])N([5*])Cc2cc(Br)ccc21,4.6728901863098145,1 +N[S+]([O-])c1ccc(/N=N/c2ccc(O)[nH]c2=O)cc1,4.684566020965576,1 +[4*]CCCCCCCC[4*],4.689414978027344,1 +[13*]C1N=C(c2ccccc2)c2ccccc2N(C)C1=O,4.694711208343506,1 +[5*]N1CCC[C@H]1C#N,4.696382999420166,2 +Oc1ccc2nc3c(c(O)c2c1)CCc1ccccc1-3,4.700898170471191,1 +[9*]n1c([14*])nc2cccnc21,4.700986862182617,4 +[7*]C1CC(C)OC1=O,4.701715469360352,1 +[14*]c1cnc(C#N)n1C,4.703256607055664,1 +[16*]c1ccc2c(c1)C(C)(C)OC(=O)N2,4.703256607055664,1 +[14*]c1nc([14*])c2occc2n1,4.713974952697754,1 +[15*][C@@H]1CC(C)(C)c2ccc([16*])cc2NC1=O,4.713974952697754,1 +[14*]c1cc([16*])cc([14*])n1,4.7228380091050095,17 +O=[N+]([O-])c1cccc(C2c3sc4ccc(Cl)cc4c3N=C3NN=CN32)c1,4.7275471687316895,1 +[5*]N1CCc2c(sc3c2C(=O)NC([13*])N3)C1,4.72958517074585,1 +[4*][C@@H](C)C(=O)O,4.7314097086588545,6 +[7*]C1S/C(=N\c2cccc([16*])c2)N(C)C1=O,4.736647605895996,1 +[5*]NC1=NCCNC(c2ccc(F)cc2F)=C1,4.7396650314331055,1 +[14*]c1ccc([N+](=O)[O-])cn1,4.740585803985596,1 +[12*]S(=O)(=O)c1cccc(C(=N)N)c1,4.741008281707764,1 +[10*]N1C(=O)OCC1[13*],4.741145610809326,1 +[8*]C(C)C(F)(F)F,4.741145610809326,1 +[5*]N1CCC2(CC1)CN([5*])[C@H](CO)c1c2c2ccc([16*])cc2n1C,4.741419315338135,1 +[13*][C@H]1N[C@@H]2CC[C@H]1C2,4.746068954467773,3 +[4*][C@H](C#N)C[8*],4.746068954467773,3 +[6*]C(=O)N/N=C/c1ccc([16*])cc1,4.74732780456543,4 +[16*]c1ccc2c(c1)SCC1CCCCC1C2=O,4.749953587849935,3 +[5*]N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1,4.751138687133789,1 +[6*]C(=O)N(C)OC,4.7514567375183105,2 +[4*]C1([15*])COC1,4.755248069763184,2 +[8*]CBr,4.758445739746094,2 +[5*]N1CCN2CCC[C@H]2C1,4.7611212730407715,1 +[5*]N1CCc2cc3nccc([16*])c3cc21,4.7611212730407715,1 +[14*]c1ccc(C)s1,4.764624277750651,3 +[5*]N1CCN([5*])[C@@H](C)[C@@H]1[13*],4.768908500671387,1 +[8*]CF,4.7696533203125,9 +[16*]c1ccc(S(=O)(=O)N/N=c2\oc3c([16*])cccc3cc2S(=O)(=O)c2ccc(C)cc2)cc1[16*],4.775045871734619,1 +[14*]c1ncnc([14*])c1C#Cc1ccc(N)nc1,4.777750015258789,2 +[5*]NC(=N)N/N=C/c1c[nH]c2ccc([16*])cc12,4.779297828674316,1 +[9*]n1c([14*])c([16*])c2ccccc21,4.781081676483154,1 +[15*][C@H]1CC[C@@H]([15*])CC1,4.781266348702567,7 +[16*]c1cccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1,4.784329891204834,1 +[10*]N1C(=O)[C@@H]([15*])[C@H]1[13*],4.784809875488281,5 +[9*]n1cnc([14*])c1,4.7856577092951,11 +[14*]c1nc(O)cc(C)c1C#N,4.789359092712402,1 +C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1nc2ccccc2o1,4.799499034881592,1 +[14*]c1ncc2c(n1)N(c1ccccc1)C(=O)C2(C)C,4.803973197937012,1 +[15*][C@@H]1CC[C@@H](O)C1,4.804042816162109,1 +[9*]n1c(=O)c([16*])cc2c(C)nc(N)nc21,4.804042816162109,1 +[14*]c1cccc2c(C#N)cc([14*])n12,4.8091888427734375,1 +[9*]n1nc([14*])c2c1N(CC)C(=O)[C@@H]([15*])[C@H]2c1ccc(F)cc1,4.812532424926758,1 +[13*][C@@H]1NC(=O)c2c(sc(C)c2C)N1,4.814085960388184,1 +[4*]CCS([12*])(=O)=O,4.82135009765625,7 +[8*]CCCCCC,4.835321426391602,8 +[16*]c1ccc2oc(=O)c([16*])cc2c1,4.838336944580078,1 +[9*]n1c(=O)c([16*])c([16*])c2oc3ccccc3c21,4.84392786026001,1 +[14*]c1oc2ccc([16*])c(Cl)c2c1C,4.845995903015137,1 +[14*]c1nc(N/N=C/c2ccc(Cl)cc2)nc2ccccc12,4.846401691436768,1 +[16*]c1ccc(C=O)cc1[16*],4.849969387054443,1 +[15*][C@@H]1C(=O)NCCC(=O)Oc2ccccc2C(=O)O[C@@H]1C,4.854355335235596,1 +[6*]C(=O)N/N=C(\C)c1ccco1,4.8560943603515625,1 +[14*]c1nc(N)nc(N)c1[16*],4.868679046630859,2 +[9*]n1cccc(O)c1=S,4.869792938232422,1 +[16*]c1ccc(S(=O)(=O)c2cccc([16*])c2)cc1,4.872772216796875,1 +[5*]N1CCN(C2=Nc3ccc(F)cc3CC=C2c2ccccc2)CC1,4.874126434326172,1 +[16*]c1cccc2cccnc12,4.876506169637044,3 +[14*]c1cc2c(c(=O)o1)C(=O)C1[C@@]3(C)CC[C@H](O)[C@]([15*])(C)C3C[C@H](O)[C@@]1(C)O2,4.877942085266113,1 +[10*]N1C(=O)c2ccccc2C1=O,4.879901123046875,20 +[14*]c1oc2cccc([16*])c2c1C,4.881289005279541,1 +[14*]c1cc(C)c([16*])c([14*])n1,4.882545471191406,1 +[15*][C@H]1C[C@]1([15*])N,4.884256362915039,1 +[4*][C@@H](C)C(=O)NN(CC(=O)O)C([6*])=O,4.884284496307373,1 +[8*]CC(CCCS)C(=O)O,4.88452672958374,1 +[16*]c1c[nH]c2ncncc12,4.889409065246582,1 +[13*][C@@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@H]([15*])[C@H]1[15*],4.890181064605713,1 +[14*]c1onc(C)c1[N+](=O)[O-],4.890181064605713,1 +[6*]C(=O)N/N=C\C1CC=CCC1,4.891509056091309,1 +[3*]OC=O,4.895740032196045,1 +[16*]c1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O,4.899682998657227,1 +[6*]C(=O)n1nc([14*])c2cc([16*])ccc21,4.9026288986206055,1 +[16*]c1ccc(Cl)nc1,4.903733825683593,5 +[4*][C@H](C[7*])CCC(N)=O,4.90890645980835,1 +[15*]C1(C)C(=O)Nc2c(Br)cc(Br)cc2C1=O,4.909451007843018,1 +[16*]c1cccc(C#N)c1[16*],4.909657001495361,1 +[5*]N1CC[S+]([O-])CC(C)C1,4.9097113609313965,1 +CC1CC(=O)c2cc(C#Cc3ccccc3)cnc2C1,4.912671089172363,1 +[10*]N1Cc2cccc([16*])c2C1=O,4.91558837890625,3 +[4*]C(C)(C)CC,4.916759014129639,2 +[16*]c1ccc2c(c1)n1ncc(Br)c1n[n+]2[O-],4.9178786277771,1 +[16*]c1cc(F)c(O)cc1F,4.91948938369751,1 +[7*]C1N(C)c2ccccc2C1(C)C,4.920655250549316,1 +[14*]c1oc2ccccc2c1C,4.9239983558654785,1 +[16*]c1cc(=O)oc2c(C)c(O)ccc12,4.924297332763672,1 +[16*]c1cccc2ccc(C)nc12,4.924633344014485,3 +[1*]C(=O)C([8*])C([6*])=O,4.925919532775879,1 +[13*]C1CC(C)N=C(S)N1,4.925919532775879,1 +[7*]C1Oc2c(ccc([16*])c2[16*])C1=O,4.927932262420654,1 +[4*]C[C@H]([4*])C[8*],4.930556774139404,2 +[16*]c1c[nH]c2ccc(/N=C(\N)c3cccs3)cc12,4.934929370880127,1 +[10*]N1C(=O)N([10*])C([13*])C(O)C1[13*],4.9355950355529785,1 +[16*]c1ccc2c(C)n[nH]c2c1,4.9355950355529785,1 +[9*]n1c([14*])nc2ccncc21,4.9372076988220215,1 +[16*]c1c(C)ccc(S(N)(=O)=O)c1C,4.941096305847168,1 +[16*]c1cc2cccccc-2c1,4.9449849128723145,1 +[11*]SC1=C(C#N)C([15*])CC(=O)N1,4.947674751281738,1 +[9*]n1cc[nH]c1=S,4.955462455749512,2 +[1*]C(=O)CCC,4.965707397460937,10 +[14*]c1oc(C)cc1[16*],4.96672248840332,1 +[14*]c1cs/c(=N\c2ccc(C)cc2C)n1C,4.967104434967041,1 +[14*]c1nc2c([16*])c(Br)cnc2[nH]1,4.968478202819824,2 +[1*]C(=O)CCC([6*])=O,4.971256256103516,8 +[9*]n1c(=O)oc2cc([16*])ccc2c1=O,4.972049713134766,1 +[9*]n1[nH]c(=O)c2ccccc2c1=O,4.973368167877197,1 +[16*]c1ccc2ncccc2c1F,4.974549293518066,1 +[9*]n1cnc2ncc([14*])nc21,4.974549293518066,1 +[16*]c1ccc2c(C)c([16*])c(=O)oc2c1C,4.974648952484131,1 +[9*]n1ccc2c([14*])nc([14*])nc21,4.976108074188232,1 +[14*]c1nc(/C=C2\NC(=O)CS2)sc1[14*],4.977670192718506,1 +Clc1ncn2c1Cn1nccc1-c1ccccc1-2,4.983105182647705,1 +[14*]c1nc(C)c([16*])c([16*])c1C#N,4.9918365478515625,1 +[16*]c1ccc([16*])c2ccccc12,4.992190769740513,7 +[14*]c1cnc2cc(C)c(C)cc2n1,4.997129917144775,1 +[4*]CCCC=C,4.997129917144775,1 +[1*]C(=O)[C@@H]([4*])C[4*],4.997893333435059,2 +[10*]N1C(=O)c2cccc([16*])c2C1=O,4.998258272806804,3 +[14*]c1nnc[nH]1,4.998387336730957,2 +[5*]NC(=S)N([5*])C,5.00404167175293,2 +[16*]c1ccc2c(C)cc(=O)sc2c1,5.004327774047852,1 +[14*]c1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl,5.004885196685791,1 +[13*][C@H]1CNC(C2CCCC2)=N1,5.005161762237549,1 +[5*]N1C[C@@H]([13*])N([5*])C1=S,5.005161762237549,1 +Cc1ccc(C2C3=C(COC3=O)Nc3[nH]nc(C)c32)cc1C,5.005829811096191,1 +[9*]n1cnc([14*])n1,5.006292615618024,7 +Cc1ccc(C2=Nc3c(N)ncnc3NCC2)cc1,5.00773811340332,1 +[10*]N1C(=O)C(=O)C([15*])C1[13*],5.012000560760498,8 +[16*]c1ccc2c(c1)COc1cc([16*])ccc1C2=O,5.015710353851318,1 +[16*]c1ccc2ncccc2c1,5.018760681152344,4 +[13*][C@@H]1CC[C@@H](N)[C@@H]([15*])CO1,5.020240306854248,1 +[16*]c1c[nH]c2ccc(F)cc12,5.023481369018555,3 +[4*]CCC(=O)O,5.024718221028646,15 +[7*]CC(=O)C([7*])C(=O)C[7*],5.026613235473633,1 +[5*]N1CCCCCCC1,5.033504486083984,2 +[12*]S(=O)(=O)c1ccc(Cl)s1,5.034121704101563,5 +[4*]CCS(C)(=O)=O,5.0397047996521,1 +[15*][C@@H]1CC[C@H](O)C1,5.039705276489258,1 +[9*]n1c(=O)n(C)c(=O)c2c([16*])c([14*])sc21,5.039705276489258,1 +[8*]CCC(C)(C)O,5.040866851806641,3 +[14*]c1nc([14*])c2ccc([16*])cc2n1,5.042079925537109,2 +[5*]N(C)[C@@H]1c2ccccc2N([5*])[C@H]([13*])[C@H]1C,5.046384334564209,1 +[1*]C(=O)CN,5.049539566040039,12 +[9*]n1c([14*])c(C#N)c2cc([16*])cnc21,5.050448894500732,1 +[14*]c1ncc2c(n1)CNCC2,5.053569793701172,1 +[9*]n1nc([14*])c2c1Nc1[nH]c(=O)[nH]c(=O)c1C2c1ccc(Cl)cc1,5.057846546173096,1 +[4*]CCO,5.0694256406841856,66 +[6*]C(=O)N/N=C/c1ccccn1,5.070620536804199,1 +[1*]C(=O)CC[C@H]([4*])C(=O)O,5.071048736572266,2 +[16*]c1ccc(C2=NC(C)ON2)cc1C,5.07374906539917,1 +[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c([16*])c21,5.0770691765679254,9 +[14*]c1cc2ccccc2s1,5.078851911756727,9 +[16*]c1cc([16*])c(=S)[nH]c1C,5.083209037780762,1 +[14*]c1cc2c([nH]1)CCNC2=O,5.084557056427002,1 +[9*]n1c([14*])nc2cc(C#N)ccc21,5.088446617126465,1 +[14*]c1nc2cc3nc([14*])sc3cc2s1,5.103127956390381,1 +[14*]c1nc([14*])c2c(C)c([16*])ccc2n1,5.104813098907471,1 +[15*][C@H]1CC[C@@]([15*])(O)CC1(C)C,5.109061241149902,1 +[14*]c1cccc(N)n1,5.1147074699401855,2 +[15*]C12CCC(=O)C(C)=C1c1ccc3[nH]ncc3c1C2,5.117163181304932,1 +[14*]c1nnc2cnc3[nH]ccc3n12,5.118639945983887,2 +[1*]C(=O)[C@H](O)C(C)C,5.121151924133301,2 +[16*]c1ccc(C2=C(C3CCCCC3)C3SC(C(=O)O)=CC3N2C)cc1,5.12150764465332,1 +[16*]c1cccc([16*])c1O,5.122203509012858,3 +[4*]C[C@@H](O)[C@@H]([4*])C[8*],5.123139381408691,16 +[3*]ON=C1CCCCCCCCCCC(=O)OCCC1,5.123739719390869,1 +[15*][C@]1(C)CCC[C@]2(C)c3cc(/C(=N/OC)C(C)C)c([16*])cc3CC[C@@H]12,5.125997543334961,1 +[5*]N(C)S(=O)(=O)N([5*])C,5.126406192779541,1 +[6*]C(=O)N/N=C(\C)c1cccs1,5.129611492156982,2 +[14*]c1n[nH]c([14*])c1Br,5.135337829589844,1 +[14*]c1ccc2nccc([16*])c2n1,5.13675594329834,2 +[13*]C12C=CC(O1)C([15*])C2[15*],5.141672134399414,1 +[15*]C1C2C=CC([15*])(O2)C1[15*],5.141672134399414,1 +[5*]N1CCC2(CCc3c(Br)cccc32)C1,5.147686958312988,1 +[16*]c1ccc[n+](C)c1,5.149563471476237,3 +[16*]c1ccc2c(c1)CCCO2,5.149852275848389,2 +[10*]N1CCc2nc([14*])c(Cl)n2C1=O,5.15192174911499,1 +[16*]c1ccc2ccccc2c1,5.1529920024256555,62 +[9*]n1cc([16*])c2ncc([16*])cc21,5.1539626121521,1 +[16*]c1cc(C)cc(C)c1,5.154600620269775,32 +c1ccc2c(C3=NCC4(CN5CCC4CC5)O3)[nH]nc2c1,5.1652727127075195,1 +[7*]C(C)O,5.167132377624512,2 +[9*]n1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2[9*],5.167952060699463,1 +[12*]S(=O)(=O)c1cc2c(cc1C)n(C)c(=O)c(=O)n2C,5.168761253356934,1 +[14*]c1nn[nH]n1,5.169622320877878,19 +[12*]S(=O)(=O)c1c([14*])sc2cccc(F)c12,5.17038106918335,1 +[4*]C([8*])CCCCC,5.171433925628662,1 +[16*]c1cc2cccc(Cl)c2nc1Cl,5.184134006500244,1 +[5*]N([5*])C1=NN(C(C)=O)C([13*])S1,5.184134006500244,1 +[14*]c1cc([16*])cc(=O)o1,5.184473037719727,1 +[14*]c1cc2[nH]nc([14*])c2c([14*])n1,5.185376167297363,1 +[4*][C@@H]([8*])[C@@H](C)O,5.185376167297363,1 +[14*]c1nc([14*])c(N)s1,5.186095237731934,2 +[9*]n1c(C)nc2cc([16*])ccc2c1=O,5.186285972595215,1 +[5*]N1CC2(CCNCC2)COc2ccccc2S1(=O)=O,5.187182903289795,1 +[5*]N1C[C@H](C)[C@@](O)(C2CC2)C1,5.1878814697265625,1 +[12*]S(=O)(=O)c1cccc2nsnc12,5.189255237579346,4 +[8*]C(O)P(=O)(O)CC[C@H](N)C(=O)O,5.190878868103027,1 +[10*]N1CC(C)(C)Oc2nc([14*])nc([14*])c2C1=O,5.193185424804687,5 +[1*]C(=O)C[S+]([O-])C[8*],5.195508003234863,2 +[9*]n1cnc2c([14*])ncnc21,5.19790766789363,26 +[8*]CC([8*])C(=O)O,5.199546813964844,2 +[9*]n1cc([16*])c2cc(Cl)ccc21,5.199770450592041,1 +[16*]c1ccc(C#N)cc1[16*],5.202586834247295,13 +[16*]c1cccc(C2=NCCN2)c1,5.2047882080078125,1 +[1*]C(=O)CN1C(=O)c2cccc3cccc1c23,5.206899642944336,2 +[16*]c1cc([16*])c(F)cc1F,5.210630893707275,1 +[16*]c1cnc2cc(C)ccc2c1,5.21638298034668,1 +[7*]CC(=O)/N=c1\sc2cc([16*])ccc2n1[9*],5.217477798461914,1 +[16*]c1ccc([16*])c(Cl)c1Cl,5.217729091644287,1 +[8*]C(C)N,5.217729091644287,1 +[4*]CCCCCCCCCC,5.220588684082031,6 +[4*]CC=C,5.221601940336681,42 +[12*]S(=O)(=O)c1ccc(C)cc1,5.224456787109375,47 +[16*]c1cccc(C#Cc2cncc([16*])c2)c1,5.226830005645752,1 +[6*]C(=O)N=S(=O)(CCCO)CCCO,5.226830005645752,1 +[15*][C@H]1C2CC3CC1C[C@](O)(C3)C2,5.232641220092773,2 +[15*][C@@H]1C2[C@@H](CC[C@@H]1C)[C@H](O)[C@H](C)C[C@@H]2[15*],5.233037948608398,1 +[9*]n1c([14*])nc2cc([14*])nc([14*])c21,5.239978790283203,2 +[6*]C(=O)NN1CCCC([15*])([15*])C1,5.241826057434082,1 +[3*]O/C=N/NC(=O)C[8*],5.24615478515625,1 +[15*][C@H]1CNCC[C@@]1([15*])O,5.2479987144470215,1 +[16*]c1c(Cl)cc(C)cc1Cl,5.2479987144470215,1 +[5*]N1CCC[C@@H](N)C1,5.250251770019531,2 +[14*]c1cnc([14*])cn1,5.251880168914795,8 +[1*]C(=O)C(O)CC[8*],5.252480983734131,1 +[15*][C@H]1CCc2nc(N)sc2C1,5.252480983734131,1 +[5*]N1CCC(C(=C)C(F)(F)F)CC1,5.2545599937438965,1 +[4*]CCCCCCC[4*],5.259859720865886,3 +[14*]c1cc([16*])c2cc(C)ccc2n1,5.262331962585449,1 +[5*]N1CCCc2cccc([16*])c21,5.262964725494385,1 +[16*]c1ccc2cc(Cl)ccc2c1,5.264248371124268,2 +[9*]n1c(C)nc2ccc([16*])cc2c1=O,5.264725208282471,4 +[9*]n1cc([16*])c(=O)c2cccc(F)c21,5.266236782073975,1 +[15*]C12CC3C[C@@H](C[C@H]1C3)C2,5.268651485443115,1 +[4*]CCC[8*],5.270114767140355,116 +[9*]n1cc2cccc([16*])c2n1,5.270955562591553,2 +[14*]c1cc2c(c(=O)o1)C(=O)[C@@H]1C[C@H]([15*])C[C@H]([15*])[C@@]1(C)O2,5.271981239318848,1 +[4*]CC([4*])([8*])C,5.271981239318848,1 +[14*]c1ccc(Cl)o1,5.272136688232422,2 +[14*]c1cc([16*])cs1,5.2807964324951175,5 +[12*]S(=O)(=O)c1ccc(S(C)(=O)=O)cc1,5.280919075012207,1 +[5*]N1CC[C@@H]2[C@@H](CCc3nnc([14*])n32)C1,5.2815775871276855,1 +[16*]c1cc2c(C)c([16*])c(=O)oc2c(C=O)c1O,5.2969160079956055,1 +[9*]n1c2cc([16*])c(F)cc2c(=O)c2c(=O)[nH]sc21,5.299614429473877,1 +[5*]N1CCNC[C@@H]1[13*],5.301750183105469,1 +C/C(=N\Nc1nnc(Cl)c2ccccc12)c1ccc([N+](=O)[O-])cc1,5.302353858947754,1 +[9*]n1nnc(C)n1,5.303855895996094,1 +[9*]n1nnc2cc3c(=O)n([9*])nnc3cc2c1=O,5.303855895996094,1 +[16*]c1cc(Cl)cc([16*])c1F,5.304126262664795,1 +[8*]CCCCCCC[C@H](O)[C@](O)(CC(=O)O)C(=O)O,5.305273532867432,1 +[16*]c1c(C)[nH]c2ccc(O)cc12,5.305908679962158,1 +[16*]c1ccc2cc(O)ccc2c1,5.307489395141602,2 +[9*]n1c(C)cc(=O)n2cc([14*])nc12,5.308202266693115,1 +[16*]c1ccoc1C,5.312777837117513,6 +[9*]n1c2ccc(Br)cc2c2cc(Br)ccc21,5.314164638519287,2 +[5*]N1CCN([5*])C1[13*],5.318190097808838,1 +[16*]c1cc(O)ccc1F,5.324687480926514,1 +[16*]c1ccnc2cc3c(cc12)S(=O)(=O)C(C)(C)C3=O,5.324687480926514,1 +[4*]CCC([8*])(CC[4*])C(N)=O,5.3269805908203125,1 +[16*]c1cc([16*])c([N+](=O)[O-])cc1[16*],5.328505992889404,1 +[14*]c1n[nH]c2ncc([16*])cc12,5.333545207977295,1 +[16*]c1cc([16*])c(O)cc1O,5.334499359130859,4 +[5*]N1CCCc2ccccc21,5.335407733917236,1 +[16*]c1cc([16*])c(Br)c([16*])c1[16*],5.338727951049805,2 +[4*]CCCC[4*],5.344734005811738,41 +[14*]c1nc2ccccn2c(=O)c1C=O,5.348638534545898,1 +[15*]C1CCC(N)C(F)CC1,5.351950645446777,1 +[4*]CC(O)CCCC(CCCCCCC(=O)O)C(C)=O,5.353175640106201,1 +[5*]N1[C@@H]2c3ccc([16*])c(=O)n3C[C@H]1[C@H]([15*])[C@H]2[15*],5.355659008026123,1 +[5*]N/C=C\C([6*])=O,5.356597900390625,2 +[16*]c1ccnc2cc(Cl)ccc12,5.360016504923503,12 +[1*]C(=O)C1=C(C)N2CCO[C@@]2(C)[C@@H]([15*])[C@@H]1[15*],5.36312198638916,1 +[16*]c1cc(Cl)ccc1C#N,5.3645195960998535,1 +[5*]N1C[C@@H](O)Cc2ccccc21,5.366691589355469,1 +[1*]C(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1[15*],5.371654510498047,1 +[7*]CC(=O)N1N=C(c2ccccc2)CC1[13*],5.374390602111816,1 +[9*]n1c2nc(=O)[nH]c(=O)c-2cc2cccc(Br)c21,5.378503799438477,1 +[7*]C1S/C(=N\N=C2/C[C@H]3CC[C@]2(C)C3(C)C)NC1=O,5.378828525543213,1 +[1*]C(=O)C1=C(C)Nc2nc([14*])nn2C1c1ccc([16*])cc1,5.379438877105713,1 +[15*][C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)Cc6cn(S(C)(=O)=O)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1,5.380243301391602,1 +[13*]C1CC(=O)N(C)/C(=N/c2ccc([16*])cc2)S1,5.381130218505859,1 +[8*]CCC(CO)CO,5.381446838378906,1 +[16*]c1cnn(C)c1O,5.382619857788086,3 +[9*]n1nc(C)nc([14*])c1=O,5.38326358795166,1 +[8*]C([8*])CS(=O)(=O)C(C)(C)C,5.384606838226318,1 +[1*]C(=O)CCCCCCC[8*],5.385293006896973,2 +[16*]c1cnc(N)nc1N,5.385549545288086,6 +[7*]C(C#N)C#N,5.386086940765381,1 +[8*]C(O)P(=O)(O)O,5.386086940765381,1 +[6*]C(=O)O,5.387726658950617,405 +[6*]C(=O)N/N=C1\CC(C(=C)C)CC=C1C,5.389398097991943,1 +[16*]c1cc2c(cc1Br)OCO2,5.389928817749023,2 +[5*]N1CCN([5*])[C@@H]([13*])C1,5.391772747039795,2 +[14*]c1nn2cccc2c(=O)[nH]1,5.394631703694661,3 +[9*]n1c(=O)n(C)c2ccc([16*])cc21,5.395300388336182,1 +[16*]c1ccc(S(=O)(=O)CC)cc1,5.395908355712891,2 +[15*]C1CCCC[C@@H]1C#N,5.403563022613525,1 +[16*]c1ccc(S(C)(=O)=O)c(F)c1,5.403563022613525,1 +[16*]c1c(C)[nH]c2ccccc12,5.404905319213867,6 +[14*]c1nc(C)cc(C)n1,5.406131744384766,9 +[10*]N1C(=O)NC(=O)C12CCCC2,5.408344745635986,1 +[5*]N1CCC2(CC1)N=C(c1ccc([16*])cc1)NC2=O,5.408344745635986,1 +[16*]c1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)c1nc-2c(Cl)[nH]1,5.412306308746338,1 +[4*]CCCCN,5.416637420654297,6 +[14*]c1nc([14*])nc([14*])n1,5.417900085449219,24 +[7*]C([8*])O,5.4188697814941404,5 +[10*]N1C(=O)NC(=O)C([15*])C1=O,5.420466899871826,1 +[9*]n1c(C)nc2cc([16*])ccc21,5.422581672668457,2 +[14*]c1ccc2ncc([14*])n2n1,5.429016494750977,5 +[1*]C(=O)C(F)(F)F,5.433422565460205,2 +[8*]CS(=O)(=O)c1ccc([16*])cc1,5.438652038574219,2 +[14*]c1nc2c(Cl)cc([16*])cc2s1,5.444310665130615,1 +[16*]c1cc(C)cc2c(=O)n(C)cnc12,5.444310665130615,1 +[16*]c1ccnc(C#N)c1,5.444493293762207,1 +[10*]N1C[C@@H](C)[C@H]([13*])OCCCC[C@@H](C)Oc2ccc([16*])cc2C1=O,5.444921493530273,3 +[16*]c1cn(C)c(C)cc1=O,5.447255611419678,1 +[16*]c1ccc2cc(N)cc([16*])c2c1,5.447478771209717,1 +[14*]c1cc([16*])c(C#N)cn1,5.4504714012146,2 +[5*]N1CCCc2cc([16*])c(C=O)nc21,5.4504714012146,2 +[7*]C(C)C=C,5.455981254577637,1 +[6*]C(=O)N/N=C(\C)c1ccccc1F,5.460089683532715,1 +[5*]N1c2ccccc2C=Cc2cc(O)ccc21,5.460687637329102,1 +[4*]C([8*])([8*])C[8*],5.461023807525635,1 +[5*]N1Cc2cc(N)ccc2C[C@@H]1[13*],5.465150356292725,1 +[14*]c1cc2cc([14*])oc2c([14*])n1,5.467154026031494,1 +[14*]c1nc(N)nc(Cl)c1[16*],5.467154026031494,1 +[14*]c1nnc2n(C)c(=O)c3ccc([16*])cc3n12,5.471775054931641,1 +[15*][C@@H]1C(=O)N2CCc3ccc([16*])cc3[C@@H]2C[C@@H]1[15*],5.47465181350708,1 +Cc1cc(C)c2c(c1)N(C)CC(C1=NCCN1)O2,5.476342678070068,1 +[7*]CCCCCC,5.478987375895183,3 +[7*]CCC(N)C(=O)O,5.480466842651367,1 +[14*]c1cc([16*])cc([14*])[n+]1-c1ncc[nH]1,5.481156826019287,1 +[3*]OC1=C(c2ccc([16*])c([16*])c2)C(=O)OC1,5.483718395233154,1 +[14*]c1nc2c([nH]1)CC(C)(C)CNC2=O,5.4850239753723145,1 +[16*]c1ccc2nsnc2c1,5.488162040710449,2 +[5*]N1CCSc2ccc(S([12*])(=O)=O)cc21,5.490189552307129,1 +[14*]c1cc(=O)c2ccc(F)cc2o1,5.494821548461914,1 +[15*]C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2,5.4960527420043945,1 +[13*][C@@H]1COC([13*])([13*])O1,5.497401714324951,1 +[14*]c1cc([16*])c([16*])cn1,5.501239776611328,6 +[9*]n1nc([14*])ccc1=O,5.502052942911784,6 +[4*][C@H]([8*])C(C)C,5.504252910614014,1 +CC1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N2CCOCC2)[C@@H]1O,5.510083198547363,1 +CN1C(=O)N(C)C2(CCCc3ccccc32)C1=O,5.5171027183532715,1 +[4*]CC(F)(F)C(=O)[C@@H]([4*])C(C)C,5.5179619789123535,1 +[8*]C[S+]([O-])c1nc([14*])cn1C,5.5183024406433105,1 +[9*]n1c([14*])c(Br)c(C#N)c1[14*],5.521301746368408,1 +[10*]N1C[C@H]([13*])OC1=O,5.527232243464543,13 +[14*]c1nc(N)n[nH]1,5.530300617218018,1 +[5*]N1CCS(=O)(=O)C[C@@H]1[13*],5.530300617218018,1 +[16*]c1ccc(N)c([16*])c1,5.531095504760742,4 +[8*]CCCC,5.532863222319504,58 +[9*]n1c([14*])ccc1[14*],5.5333904266357425,5 +[1*]C(=O)C(=O)N(C)O[3*],5.536129951477051,1 +[16*]c1ccc(F)cc1C#N,5.536129951477051,1 +[5*]N1/C(=N/C(=O)CC[8*])SC2CS(=O)(=O)CC21,5.538491725921631,1 +[14*]c1ncnc2cccc([16*])c12,5.539004802703857,1 +[15*]C1([15*])CS(=O)(=O)c2ccc([16*])cc2[C@@H](c2ccccc2)[C@H]1O,5.539560794830322,1 +[4*][C@H](CCC(=O)O)C(=O)O,5.539925575256348,2 +[4*]C([8*])C(=O)NO,5.540167808532715,2 +[13*][C@H]1COc2cccc([16*])c2S(=O)(=O)N1,5.5405097007751465,1 +[8*]CCC(C)(C(=O)NO)S(C)(=O)=O,5.5405354499816895,1 +[16*]c1ccc2cccc([16*])c2c1,5.546398162841797,1 +[14*]c1ncc([16*])c2cc(C)c(=O)[nH]c12,5.547338962554932,1 +[7*]C1S/C(=N\c2ccc(F)cc2)NC1=O,5.550131320953369,1 +[15*][C@]1(C)[C@H]2CC[C@@H]3COC(=O)[C@H]3[C@]2(C)CC[C@@H]1O,5.552728176116943,1 +[4*]CCCC[8*],5.55807536357158,37 +[13*]C1(C)CCc2c(C)c(O)c(C)c(C)c2O1,5.559757232666016,1 +[9*]n1ccc(=O)c(O)c1C,5.559757232666016,1 +[4*]C(C[8*])CC,5.5625691413879395,1 +[8*]C[C@H]([8*])C(=O)O,5.563220024108887,2 +[5*]N/C(=N\O)c1cccnc1[14*],5.563533306121826,2 +[15*][C@H]1Cc2cc3c(cc2-c2c(cc([16*])c([16*])c2[16*])C[C@@H]1[15*])OCO3,5.56381893157959,1 +[16*]c1cc([16*])c(O)c([16*])c1,5.564613342285156,13 +[5*]N1Cc2cc(F)c(Cl)nc2Nc2ccc(C)c(C)c21,5.565035343170166,1 +[14*]c1sc([14*])c(C)c1[16*],5.565393447875977,2 +[1*]C(=O)C([8*])CC[4*],5.5690460205078125,1 +[16*]c1c(Cl)cc(Cl)c2ccc(C)nc12,5.5690460205078125,1 +[5*]N1CCc2[nH]c([14*])nc2C1,5.56960391998291,1 +[9*]n1c2cnccc2c2cnc([14*])nc21,5.573795318603516,2 +[8*]CCCCC[8*],5.5793280601501465,2 +[8*]C([8*])(C)O,5.580479145050049,4 +[1*]C(=O)CN1C(=O)C([13*])N=C(c2ccccc2)c2ccccc21,5.581635475158691,1 +[8*]C[n+]1ccsc1/C=c1\s/c(=C2/Sc3cc(Cl)ccc3N2C)c(=O)n1[9*],5.587009906768799,1 +[10*]N1C(=O)C(=O)C([15*])/C(=N\N)C1=O,5.588032245635986,1 +[13*][C@H]1[C@H]([15*])C(C#N)(C#N)[C@@H]2c3ccccc3C=CN21,5.588127613067627,1 +[16*]c1ccc(S(C)(=O)=O)nc1C,5.589389324188232,1 +[14*]c1nc2ccc([16*])cc2c(Cl)c1[16*],5.590660095214844,2 +[16*]c1ccc(N)cc1,5.592205047607422,10 +[9*]n1nc(C)cc([16*])c1=O,5.595326741536458,3 +[5*][N+]1(C)CC[C@]([15*])(O)[C@H]([15*])C1,5.600092887878418,1 +[14*]c1nc2c([16*])cccn2c1[14*],5.601171016693115,2 +[5*]N[C@H]1CCc2cc([16*])c([16*])c([16*])c2-c2ccc([16*])c(=O)cc21,5.602844715118408,1 +[15*]C1CCC(=N[SH]2(=O)CCCCC2)CC1,5.605517864227295,1 +[14*]c1c[nH]cn1,5.618991851806641,20 +[10*]N1C(=O)CC([15*])C1=O,5.6261396408081055,2 +[3*]O[11CH3],5.6273393630981445,2 +[13*]C1NCC(C)(C)OC1[13*],5.628000736236572,1 +[16*]c1ccc([S+]([O-])CCCCCC(=O)NO)cc1,5.635411262512207,1 +[15*][C@H]1[C@H]([15*])[C@]2(C)[C@@H](C(=O)C[C@H]2[15*])[C@]2(C)[C@H](O)C[C@H]3C(C)(C)O[C@]4(O)C(=O)CC[C@]34[C@@H]12,5.637224197387695,1 +[9*]n1c(=O)c2cccn2c2ccc(F)cc21,5.6374688148498535,1 +[13*]C1CC(c2c(O)ccc3c(C)cc(=O)oc23)=NN1c1ccc(S(N)(=O)=O)cc1,5.638810157775879,1 +[16*]c1cc2c(c([16*])c1[16*])-c1ccc([16*])c(=O)cc1[C@@H](N)CC2,5.6394195556640625,1 +[14*]c1ncc(Br)cc1[16*],5.639543533325195,1 +[10*]N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O,5.640132427215576,1 +[1*]C(=O)N/N=C\c1ccc([N+](=O)[O-])cc1,5.643129825592041,1 +[14*]c1ncc(F)c(N)n1,5.645076274871826,1 +[1*]C(=O)C1=CNS(=O)(=O)NC1[13*],5.6453423500061035,1 +[14*]c1cc([14*])n2ncc(C#N)c2n1,5.646566867828369,1 +[14*]c1cc2cccnc2s1,5.647876739501953,1 +[3*]On1c([14*])nc2c(c1=O)CN([5*])CC2,5.647876739501953,1 +[4*]CC(=O)NNC(=S)NC,5.649299621582031,1 +[13*][C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,5.656726837158203,1 +[16*]c1ccc(Cl)c([16*])c1Cl,5.665821552276611,4 +[9*]n1cnc2cc([16*])ccc2c1=O,5.668034076690674,1 +[13*][C@]12OC(C)(C)[C@@H]3C[C@H](C1=O)[C@H]([15*])C1C(=O)c4c([16*])cc(O)c([16*])c4OC132,5.669159889221191,1 +[15*][C@@H]1C2C(=O)c3c([16*])cc(O)c([16*])c3OC23[C@H]2C[C@@H]1C(=O)[C@]3([15*])OC2(C)C,5.669159889221191,1 +[8*]C(C)(C)C=C,5.669159889221191,1 +[12*]S(=O)(=O)c1cccc2c([16*])cccc12,5.670966339111328,5 +[14*]c1nc(C)c2ccc(C)cc2n1,5.672614574432373,1 +[10*]N1C(=O)CNC[C@@H]1[13*],5.675630569458008,2 +[14*]c1cc2c([14*])ncnc2s1,5.675636638294566,11 +[16*]c1ccc2ncc(N)cc2c1,5.6761345863342285,1 +[1*]C(=O)C1=C(C[4*])CS(=O)(=O)[C@@H]2[C@@H]([15*])C(=O)N12,5.677452087402344,1 +[10*]N1C(=O)c2ccccc2NC12CCCCC2,5.67862606048584,1 +[5*]NC(=S)c1cc(Br)ccc1O,5.678928852081299,1 +[14*]c1cc2c(c(F)n1)Oc1ccc([16*])cc1[C@@]21COC(N)=N1,5.682148456573486,1 +[14*]c1cc([16*])c2cccc([16*])c2n1,5.683640797932942,3 +[14*]c1n[nH]c(N)c1Cl,5.693121433258057,1 +[1*]C(=O)CCCC[4*],5.695250919886997,7 +[16*]c1ccn(C)c(=O)c1,5.699584007263184,2 +[12*]S(=O)(=O)c1ccccc1O,5.699695587158203,1 +[5*]N1c2ccccc2Sc2ccc(Cl)cc21,5.701513767242432,1 +[3*]ON1C(=N)N=C(N)NC1(C)C,5.703587055206299,4 +[4*][C@H](CC)[C@@H](C)O,5.704117774963379,1 +[16*]c1cccc2nc3c(c(N)c12)CCCC3,5.710475444793701,1 +[15*][C@H]1C[C@@H]2C[C@@H]1C1SC12,5.711400985717773,1 +[3*]OP(=O)(O[3*])C1N=CC2C(=O)N([10*])C(=O)C21,5.7129974365234375,1 +[14*]c1cc2c(cn1)[nH]c1ccccc12,5.714203834533691,2 +[5*]NC(=S)N[5*],5.714720442488387,37 +[5*]N1CCC2(CC1)CC(=O)c1cc([16*])ccc1O2,5.715085983276367,1 +[9*]n1cc(C)c2c([16*])cc([16*])cc21,5.715085983276367,1 +[16*]c1ccccc1C#N,5.716722276475695,9 +[1*]C(=O)CCCCCCCCC,5.717264175415039,2 +[16*]c1ccc2c3cccc4c3c([n+](C)c2c1)-c1ccccc1N4C,5.719686031341553,1 +[16*]c1cccc2c1OCO2,5.719995021820068,2 +[14*]c1nc([14*])c2c3c(sc2n1)CCCC3,5.722668965657552,3 +[1*]C(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2,5.723787307739258,1 +[3*]OP(=O)(O)O,5.724367959158761,14 +NS(=O)(=O)c1cc([N+](=O)[O-])ccn1,5.727286338806152,1 +O=C1c2c(O)cccc2C(Br)c2cccc(O)c21,5.72737455368042,1 +O=C1CN=C(c2ccccc2F)c2cc(F)ccc2N1,5.729294776916504,1 +[16*]c1ccc2[nH]cnc2c1,5.731701532999675,6 +[5*]N1C[C@@H]2CCCN(CN3C(=O)/C(=N\O)c4ccccc43)[C@@H]2C1,5.731881141662598,1 +[1*]C(=O)C(=C)N[5*],5.734032948811849,3 +[15*][C@H]1CC(=O)C[C@H]([15*])C12C(=O)c1ccccc1C2=O,5.735506534576416,1 +[15*][C@]1(C)CCC[C@]2(C)c3ccc([16*])cc3CC[C@@H]12,5.736057281494141,1 +[15*]C1C(C#N)=C(N)N(Nc2ccc(F)cc2)C2=C1C(=O)CC(C)(C)C2,5.7373552322387695,1 +[16*]c1cc2ccccc2nc1Cl,5.7373552322387695,1 +[14*]c1nc([14*])c(C)[nH]1,5.737360954284668,2 +[13*]C1CC(c2cccs2)=NN1c1nc([14*])cs1,5.746598243713379,1 +[4*]C(F)(F)C(F)F,5.748983383178711,1 +[14*]c1cc(Br)c([14*])s1,5.751687049865723,1 +[4*][C@@H](C[8*])CN,5.751687049865723,1 +[5*]N1CCCn2c1nc1c2c(=O)n([9*])c(=O)n1[9*],5.753371715545654,1 +[14*]c1nc2ccccc2c([16*])c1C,5.7538371086120605,1 +[4*]C[C@H]([8*])O,5.753955364227295,4 +[12*]S(=O)(=O)c1ccc(C(=N)N)cc1,5.756043434143066,1 +[5*]N1CC(c2cc(F)ccc2F)=CC1([13*])[13*],5.7604851722717285,1 +[8*]CC[C@@H](N)C(F)F,5.7604851722717285,1 +[14*]c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1,5.762600898742676,1 +[4*]CCN1C(=O)/C(=N\NC(N)=S)c2cc(F)ccc21,5.764902591705322,1 +[5*]N1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1,5.765655517578125,1 +[16*]c1ccc2c(c1)CCC2,5.770901997884114,3 +[14*]c1sc2c(c1[16*])CCNC2,5.77168607711792,2 +[5*]N1CCN([5*])C1=N,5.7758870124816895,1 +[4*]C([8*])CC(=O)O,5.778672218322754,4 +[16*]c1ccccc1N,5.779720306396484,9 +[5*]NC(=S)N1N=C(c2cc([16*])c([16*])cc2O)CC1[13*],5.779938697814941,1 +[14*]c1nnnn1C,5.780035654703776,6 +[16*]c1csc2c1CCCC2,5.786562442779541,2 +[14*]c1n[nH]c2cc(C(=C)c3cccc([16*])c3)ccc12,5.794816493988037,1 +[1*]C(=O)CCN,5.79518985748291,1 +[9*]n1c(=O)cc([16*])c2cc(F)c([16*])c(C)c21,5.799696922302246,1 +[16*]c1cc([16*])c(O)c(Cl)c1,5.803606986999512,2 +[10*]N1CCc2sc([14*])cc2C1=O,5.8060102462768555,1 +[6*]C(=O)n1c([14*])cc2cc(S(C)(=O)=O)ccc21,5.80746603012085,1 +[5*]N1CC[C@](C)(O)[C@@H](O)C1,5.807534694671631,1 +[14*]c1cc([16*])c2n1CCC(O)C2,5.811499118804932,1 +[16*]c1ccc(C2=Nc3cc(Cl)c(Cl)cc3-n3c(C)cnc3C2)cc1,5.812192440032959,1 +[9*]n1cnc2c([14*])nc(C#N)nc21,5.815702438354492,2 +[5*]N1CC(C)n2c([14*])nnc2C1C,5.817653656005859,2 +[15*][C@H]1C[C@]2(C)[C@@H](CC[C@@H](O)[C@]2(C)O)[C@@]([15*])(C)[C@@H]1C,5.822630405426025,1 +Cc1ccccc1/C=N/Nc1cnc2ccccc2n1,5.8254218101501465,1 +[5*]N1CCN([5*])CC(O)C1,5.8348469734191895,1 +[4*]CC(=O)C[4*],5.837193489074707,2 +[8*]CO,5.839263916015625,204 +[14*]c1s/c(=N\S(=O)(=O)c2cccc(Cl)c2)n(C)c1C,5.8484787940979,1 +[1*]C(=O)CC[C@H]([4*])[8*],5.851521015167236,1 +[5*]N1Cc2cc([16*])ccc2N=C1N,5.851521015167236,1 +O=c1c2cc(Br)cc(Br)c2nc2n1CCCCC2,5.853770732879639,1 +[6*]C(=O)NOC,5.856064319610596,1 +[9*]n1cc([16*])c(=O)c2cnc([14*])nc21,5.856064319610596,1 +[5*]N1CCc2c([nH]c3ccccc23)C1,5.857706069946289,1 +[16*]c1ccc(/C(C)=N/Nc2ccccn2)cc1,5.860659122467041,1 +[13*]C1CCc2ccc([16*])cc2O1,5.868602752685547,2 +N#CC1=C(N2C(=O)CCC2=O)Oc2c(ccc3ccccc23)C1c1cccc([N+](=O)[O-])c1,5.870260715484619,1 +[1*]C(=O)C(C)(C)F,5.8705244064331055,1 +[14*]c1nc2cc([16*])c([16*])cc2n1C,5.8705244064331055,1 +[5*]N1Cc2ccccc2CSc2ccccc21,5.8708319664001465,1 +[8*]C(CC)CC,5.872331619262695,2 +[8*]CCCC(C)C,5.873551845550537,1 +[5*]N1C(c2ccccc2)=C(c2ccccc2)C2c3nnnn3C=NC21,5.873660564422607,1 +[6*]C(=O)C(=O)O,5.880672454833984,3 +[8*]CC([8*])(O)C[8*],5.881294250488281,2 +[7*]CC(=O)C(=O)O,5.886887550354004,2 +[5*]N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2,5.8872809410095215,1 +[14*]c1cn2nc([14*])c([16*])c2[nH]1,5.897294998168945,1 +[14*]c1cc([16*])c[nH]1,5.898435592651367,2 +[14*]c1ccc2c(n1)[C@@H](c1ccc([16*])cc1[16*])[C@H]([15*])[C@H]2c1ccc2c(c1)OCO2,5.900840759277344,1 +[14*]c1nc([14*])c2c(c1Cl)CNC2=O,5.903314113616943,1 +[15*][C@@H]1CCCC[C@@H]1N,5.903314113616943,1 +[12*]S(=O)(=O)c1cc([N+](=O)[O-])c([16*])c([N+](=O)[O-])c1,5.904210090637207,1 +[16*]c1cc([16*])c(I)cc1[16*],5.912245273590088,2 +[3*]ONC(=N)c1cccc(C)c1,5.915107250213623,1 +[16*]c1cccc([N+](=O)[O-])c1,5.917028427124023,48 +[10*]N1C(=O)[C@H]2[C@@H]([13*])N(c3ccccc3)O[C@H]2C1=O,5.920643329620361,1 +[10*]N1NC2=CC[C@@H]([13*])O[C@@]2([13*])CC1=O,5.925350666046143,1 +[4*]CC(=O)O,5.9254816691080725,60 +[3*]O[C@H]1c2cc([16*])c([16*])cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@H]2C(=O)OC[C@@H]21,5.928384780883789,1 +[9*]n1c(O)nc2c(N)nc([14*])nc21,5.929940700531006,1 +[8*]C([8*])CC,5.930719163682726,9 +[16*]c1ccc2[nH]c(C)cc(=NN=Cc3ccccc3Cl)c2c1,5.935989856719971,1 +[3*]OC1CCCc2c([16*])cccc21,5.936405658721924,1 +[13*]C1OCC(C)CO1,5.936763286590576,1 +[15*]C1C2CC3CC1CC([15*])(C3)C2,5.938363075256348,1 +[13*][C@@]1(C)CCc2ccc([16*])cc2O1,5.941451549530029,1 +[5*]N1CC2CC13CC3O2,5.942108631134033,1 +[14*]c1nc2cc3c(cc2s1)OCCO3,5.942214488983154,1 +[9*]n1cnc2cc3nc([14*])[nH]c(=O)c3cc21,5.943591594696045,1 +[5*]N1CCN([5*])[C@H]2CS(=O)(=O)C[C@H]21,5.944878387451172,5 +[7*]C1NC(=O)[C@@H]1[15*],5.945168495178223,1 +[16*]c1ccc2c(c1)sc(=O)n2C,5.948026180267334,1 +[5*]N1c2ncc([16*])cc2C(=O)N(C)c2cccnc21,5.95073938369751,1 +[15*][C@H]1C[C@]12C(=O)Nc1ccc(C=C)cc12,5.956709384918213,1 +[11*]SC1=C(O)CC([13*])([13*])OC1=O,5.959592342376709,1 +[10*]N1C(=N)C(=S)N(C)C1=O,5.9654622077941895,1 +[16*]c1ccc(S(C)(=O)=O)cc1F,5.970737934112549,1 +[1*]C(=O)CC([1*])=O,5.972317218780518,4 +[14*]c1ncc2c(n1)CCCC2,5.978003025054932,1 +[7*]CC(=O)NO,5.981980641682942,12 +[5*]N1CCNN(C=O)CC1,5.98284387588501,1 +[13*]C1CCCN1,5.983102321624756,2 +[16*]c1ccc2c3c(c(=O)oc2c1C)CCCC3,5.984888076782227,2 +[8*]CCCCCCCC,5.986270904541016,20 +[9*]n1nc(Br)cc1[14*],5.993037223815918,2 +[16*]c1ccccc1I,5.994372049967448,3 +[16*]c1cc(F)ccc1N,5.998111724853516,1 +[9*]n1ccc2c(Cl)nc(N)nc21,5.998111724853516,1 +[1*]C(=O)C(=O)C[4*],5.9994072914123535,1 +[8*]C(C)(C)C#N,6.011779308319092,2 +[16*]c1ccc2c3c(cccc13)C(=O)O2,6.013680934906006,1 +[8*][C@](C)(O)C#Cc1ccc2c(c1)-c1nc([14*])cn1CCO2,6.01627254486084,1 +[10*]N1C(=O)c2[nH]nc([14*])c2C1c1cccc(F)c1,6.0184149742126465,1 +[14*]c1n[nH]cc1[16*],6.0199159894670755,7 +[9*]n1c(C)nc2cccc([16*])c2c1=O,6.02902364730835,1 +[4*]C[C@@](N)(O)CC[8*],6.0308332443237305,1 +[14*]c1nc2ccc([N+](=O)[O-])cc2nc1[14*],6.032881259918213,1 +[14*]c1nnc(N)[nH]1,6.0354084968566895,1 +[5*]N1Cc2ccc([14*])nc2Nc2cccc([16*])c21,6.040299415588379,2 +[16*]c1cccc([16*])c1[16*],6.042494201660157,40 +[9*]n1c([14*])nc2ccccc2c1=O,6.042943169088924,17 +[14*]c1nc(N)nc2[nH]cnc12,6.044396877288818,1 +[9*]n1c([14*])nc2ccc(C)cc21,6.0472588539123535,1 +[8*]C[n+]1ccc([16*])cc1,6.05282465616862,3 +[1*]C(=O)CCCN1C(=O)C([13*])Oc2cccnc21,6.052917003631592,1 +CC1=C[C@@H]2Cc3nc4cc(F)ccc4c(N)c3[C@H](C1)C2,6.055951118469238,1 +[16*]c1ccc(C#Cc2ccccc2[16*])cc1,6.065352439880371,1 +[5*]NS(=O)(=O)N[5*],6.065954208374023,2 +[10*]N1CC(=O)N2C(c3ccccc3[16*])c3[nH]c4ccccc4c3C[C@H]2C1=O,6.06632137298584,1 +[16*]c1cccc2nsnc12,6.07017707824707,1 +[9*]n1c2s[nH]c(=O)c2c(=O)c2cc(F)c([16*])c([16*])c21,6.0716962814331055,2 +[14*]c1cc2cc([16*])ccc2cn1,6.072518825531006,1 +[14*]c1cnc(C)n1C,6.072518825531006,1 +[8*]C(C)C(C)(C)O,6.072518825531006,1 +[16*]c1ccc(Br)cc1,6.073659611844469,87 +[5*]N1[C@H]([13*])CC=C(C(=O)O)[C@@H]1[13*],6.08149528503418,5 +[8*]CS(=O)(=O)/C=C/c1cc([16*])c([16*])cc1[16*],6.085357189178467,1 +[6*]C(=O)n1c([14*])c(C)c2cc([16*])ccc21,6.08579683303833,1 +[14*]c1nc([14*])c([14*])nc1[14*],6.090213775634766,2 +[15*][C@H]1[C@@H](O)C(C)(C)[C@@H]2C[C@@H]([15*])[C@@]3(O)C(=O)[C@@](C)(C=C)C[C@@H](O)[C@@H]3[C@@]2(C)[C@H]1[15*],6.096271991729736,1 +[4*]C1([15*])CCC(C)CC1,6.097458362579346,1 +[5*]N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2,6.097458362579346,1 +[16*]c1ccc(Cl)c(Cl)c1Cl,6.104977130889893,1 +[1*]C(=O)CC1NCc2ccccc21,6.105445384979248,1 +[16*]c1cccc2oc3ccccc3c(=O)c12,6.10670280456543,2 +[16*]c1ccnc(N)c1C,6.112183094024658,1 +[16*]c1ccnc2c(F)ccc(F)c12,6.112183094024658,1 +[9*]n1c(C)nc2c([16*])cc([16*])cc21,6.112183094024658,1 +[8*]CCC1=CCCCC1,6.114432017008464,6 +[16*]c1c(F)c(F)c2c(=O)c([16*])cn3c2c1OC(C)=C3C,6.119758129119873,1 +[13*]C1([13*])N=C(N)O[C@H]2C[C@H]21,6.120041847229004,1 +[16*]c1ccc(C)cc1Br,6.1242170333862305,4 +[12*]S(=O)(=O)c1ccc(N)nc1,6.129693984985352,4 +[14*]c1nc(C)nc2[nH]cnc12,6.1320953369140625,1 +[14*]c1ncc(C=C)cc1[16*],6.1320953369140625,1 +[1*]C(=O)C(=O)CC(=O)C[7*],6.133610248565674,1 +[16*]c1ccc(C2=Nc3cc4c(cc3N(C)C(=O)C2)C(C)(C)CCC4(C)C)cc1,6.134788990020752,1 +[9*]n1ncc2cc(Cl)cnc21,6.138685703277588,1 +[5*]NC(=N)N[5*],6.14151668548584,8 +[1*]C(=O)C1c2cccc(c2)-c2ccc(cc2)OCc2cn(nn2)CCOc2ccc(cc2)CC(=O)N1[10*],6.144518852233887,1 +[5*]N1CC2(CCOCC2)C1,6.14721155166626,1 +[14*]c1cc2c([14*])nn(C)c2s1,6.150169849395752,2 +[1*]C(=O)[C@@H](N)CC(=O)O,6.154872417449951,2 +[14*]c1cc2c(=O)n(C)c3ccccc3c2s1,6.154880046844482,1 +[14*]c1ccc2nc(C)c3nnc([14*])n3c2n1,6.160775661468506,1 +[9*]n1c(C)cc(=O)[nH]c1=O,6.163084030151367,1 +[14*]c1nc2ccc(C)cc2o1,6.163650035858154,1 +[4*]CC(=O)N/N=C/c1ccccc1[16*],6.164295196533203,1 +[1*]C(=O)[C@@H]([4*])[C@H]([4*])C,6.168956279754639,1 +[4*][C@@H](CC(C)C)CS(=O)(=O)F,6.168956279754639,1 +[5*]N1CCC2(CC1)Cc1cnn([9*])c1C(=O)N2,6.173593521118164,2 +[14*]c1cccc(C#CCC(C)C)n1,6.174978256225586,1 +[16*]c1cc(F)ccc1Br,6.177611668904622,3 +[4*]C[C@H](O)C(=O)O,6.178133487701416,1 +[8*]C([8*])CCC(C)(C)C,6.178133487701416,1 +[14*]c1c([16*])c([16*])c(C)n1C,6.179680347442627,1 +[6*]C(=O)CCCCCCCCCCC,6.179680347442627,1 +[5*]N1CCCCS1(=O)=O,6.1805419921875,3 +[5*]N1CCc2cc([16*])c([16*])cc2CC1,6.188093662261963,1 +[5*]N1C[C@@H]([13*])N([5*])C1,6.188108921051025,1 +[15*][C@H]1CN2C(=O)C=C(N3CCC(O)CC3)CC2[C@@H]1[15*],6.189098834991455,1 +[10*]N1CCN(C)C1=O,6.191195964813232,2 +[16*]c1ccc2[nH]ncc2c1F,6.19356107711792,1 +[14*]c1nc2c(=O)n(C)c(=O)n(C)c2[nH]c1=O,6.195719242095947,1 +[1*]C(N)=O,6.1967481725356155,17 +[16*]c1cccc(Br)c1,6.202254772186279,32 +[14*]c1ccc([16*])c(Cl)n1,6.2101030349731445,1 +[14*]c1scnc1C,6.213532447814941,8 +[8*]CCC(=N)S,6.216516971588135,1 +[16*]c1ccc(F)c(C#N)c1C,6.218082427978516,1 +[5*]N1CCN2C[C@H]([13*])OC[C@@H]2C1,6.218082427978516,1 +[16*]c1cccc(Cl)c1F,6.220017115275065,3 +[3*]OC[P@@]1(=O)OCC[C@@H]([13*])O1,6.2203593254089355,1 +[4*]CC[7*],6.224177856445312,50 +[5*]N1C[C@H]2OC(=O)N([10*])[C@H]2C1,6.224979400634766,1 +[13*][C@@H]1C[C@@H]([15*])CN1,6.226518154144287,1 +[9*]n1ncc2c(=O)[nH]c3cc(C)c([16*])cc3c21,6.228663444519043,1 +[4*]C(C)CCCN,6.230126698811849,3 +[9*]n1c([14*])nc2c(oc3ccccc32)c1=O,6.231212139129639,1 +[10*]N1C(=O)[C@H]([15*])[C@@H]1[13*],6.231344223022461,1 +[16*]c1ccc(C=O)cc1,6.231344223022461,1 +[14*]c1cc([16*])c2c(n1)sc1c(O)cc(O)nc12,6.234856605529785,2 +[1*]C(=O)CC([8*])O,6.237098693847656,1 +[16*]c1cccc(I)c1,6.239988054547991,7 +[16*]c1cc(Cl)c2ncc(C#N)c([16*])c2c1,6.240599155426025,1 +[14*]c1cc(=O)c2cccc([16*])c2[nH]1,6.242732048034668,1 +[5*]N1CCNC2(CC2)C1,6.243630886077881,1 +[5*]N1[C@H]([13*])CC[C@H]1C,6.243630886077881,1 +[16*]c1c(N)nc(N)[nH]c1=O,6.244270324707031,2 +[4*]CCCCCC,6.2448912726508246,9 +[15*][C@@H]1[C@@H]2O[C@]2(C)C[C@H]([15*])[C@@H]2[C@]1(C)CC[C@]2([15*])O,6.245081424713135,1 +[9*]n1cnc2c(=O)n3cc([14*])[nH]c3nc21,6.2453155517578125,1 +[15*][C@H]1CCSC1,6.24970817565918,1 +[13*]C1(C)CC(=O)N=C2C=C(C)C=CN21,6.249958515167236,1 +[14*]c1ccc2cc3c(cc2n1)CC1(C3)C(=O)NC(=O)N1C,6.250311851501465,1 +[8*]CN1C(=O)C(C)(C)Nc2ccccc21,6.250311851501465,1 +[8*]CCC(N)=O,6.2516835530598955,3 +[8*]C([8*])(F)F,6.255891799926758,1 +[4*]CC([4*])(C)CC,6.258854866027832,1 +[6*]C(=O)/N=c1\sc([14*])nn1[9*],6.259486198425293,2 +[9*]n1ncc([16*])c(Cl)c1=O,6.2602763175964355,1 +[5*]N1CCC2([15*])CC1Cc1ccc(O)cc12,6.261825084686279,1 +[7*]C(C)Cl,6.261825084686279,1 +[16*]c1ccc2snnc2c1,6.26205587387085,1 +[9*]n1cc([16*])c(=O)c2cc(F)c3c(nc([14*])n3C)c21,6.2730560302734375,1 +[16*]c1ccc(S(=O)(=O)c2ccc(O)cc2)cc1,6.273292541503906,1 +[14*]c1cc(O)nc(O)n1,6.274672826131185,3 +[1*]C(=O)N1N([10*])C(=O)C1([13*])[13*],6.275834560394287,1 +[4*]CC(=O)N/N=C/c1ccncc1,6.275850296020508,1 +[9*]n1c([14*])nc2cc(Br)ccc21,6.275883197784424,1 +[13*]C1Cc2ccccc2O1,6.275993347167969,1 +[5*]N[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,6.275993824005127,1 +[4*]C/C(=N\O)c1cc(Cl)sc1Cl,6.27659273147583,1 +[5*]N1c2ccccc2-c2nnc([14*])nc2O[C@H]1[13*],6.282586574554443,1 +[1*]C(=O)[C@H]([4*])[8*],6.286187171936035,4 +[1*]C(=O)CC1CCc2cc([16*])c([16*])cc21,6.286908149719238,1 +[14*]c1nc([14*])c2c(n1)NCC2,6.288415908813477,1 +[16*]c1ccc(N2C(=O)CCc3ccccc32)cc1[16*],6.288415908813477,1 +[5*]N(C)S(=O)(=O)N1C[C@H](C2CC2)[C@@H](N)C1,6.28937292098999,1 +[13*]C1([13*])Oc2ccccc2-n2cccc2C1=O,6.292523384094238,1 +[5*]N1CCC([15*])(O)C([15*])C1,6.302905082702637,2 +[4*]C[C@H]1c2cc([16*])c([16*])cc2C[C@H]2[C@H]3c4cc([16*])c([16*])cc4C[C@@H]([C@H](C#N)N12)N3C,6.303310394287109,2 +[15*][C@H]1CO[C@H]2OC[C@H]([15*])[C@H]21,6.30458402633667,1 +[3*]OP(=O)(c1ccccc1)C([4*])C(C)C,6.304605484008789,1 +CN(NS(=O)(=O)c1ccc(Cl)cc1)S(C)(=O)=O,6.304891586303711,1 +[7*]C(C)[C@@H](O)CC(=O)O,6.308101177215576,1 +[14*]c1nc2cccc(C)c2[nH]1,6.308158874511719,1 +[14*]c1nnc2ccccn12,6.321978569030762,2 +[13*]C1([13*])COC(=O)N1,6.322296142578125,1 +[4*]CCCCCCC[8*],6.324697971343994,1 +[15*][C@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,6.326119899749756,1 +[16*]c1ccc(C2=Nc3ccccc3N(C)c3ccc([16*])cc32)cc1,6.327907085418701,1 +[9*]n1cc(Br)c(=O)[nH]c1=O,6.332522869110107,1 +[16*]c1cc([16*])c([16*])c([16*])c1,6.3345285189353815,118 +[16*]c1ccc(O)c(Cl)c1,6.336697006225586,5 +[16*]c1ccc(C#N)c([N+](=O)[O-])c1,6.337268352508545,1 +[3*]OCS(=O)(=O)c1ccccc1,6.338528633117676,1 +[14*]c1nnc(N/N=C(/C)c2ccco2)nc1[14*],6.342055797576904,1 +[13*]C1CSC([13*])N1,6.346529960632324,1 +[14*]c1nc(N)nc(N)c1C#Cc1ccc(F)cn1,6.347355842590332,1 +[1*]C(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1[5*],6.348553657531738,1 +[14*]c1csc(N/N=C(/C)c2ccccc2)n1,6.348703861236572,1 +[14*]c1nc2c(F)c(F)cc(F)c2s1,6.349344253540039,1 +[14*]c1cc2ccc(C3=NCCN3)cc2[nH]1,6.350464820861816,2 +[16*]c1ccoc1,6.352621714274089,24 +[16*]c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1,6.352856636047363,1 +[14*]c1ncccc1O,6.353339672088623,4 +[1*]C(=O)CCCCCC[4*],6.353588581085205,1 +[3*]O/N=C(\C)c1cnc2nnn([9*])c2n1,6.353939533233643,1 +[16*]c1cc2c3c(c1)c(=O)c([16*])cn3CC(=O)N2C,6.358134746551514,1 +[16*]c1cc2cc(Br)ccc2nc1Cl,6.358647346496582,1 +[8*]CC#N,6.359185112847222,9 +[16*]c1cc([16*])c2noc3c2c1C(=O)c1ccccc1-3,6.360358715057373,1 +[4*]CC(C[8*])C[8*],6.363235950469971,1 +[14*]c1nc(O)c2c3c(sc2n1)CCCC3,6.363687992095947,1 +[9*]n1nc([N+](=O)[O-])cc1C,6.369348049163818,1 +[15*][C@H]1CC=C(C)CC1,6.374368190765381,1 +[5*]NC(=S)N/N=C/c1ccco1,6.374368190765381,1 +[11*]SC1=NCCCN1,6.376041889190674,1 +[1*]C(=O)CCl,6.376885604858399,10 +O=Cc1c[nH]c2cc(Br)ccc12,6.37817907333374,1 +[14*]c1nc2cnncc2nc1[14*],6.380789279937744,1 +[4*][C@H](C#N)CC(N)=O,6.385375499725342,1 +[15*][C@@H]1C[C@H]2[C@@H]1c1c(c3ccccc3[nH]c1=O)OC2(C)C,6.38603401184082,1 +[12*]S(=O)(=O)c1cc(Cl)c(Cl)s1,6.389663219451904,1 +[14*]c1cc([16*])cn1C,6.393765449523926,1 +[5*]N1C[C@H]([15*])C[C@H]1[13*],6.394031524658203,3 +[16*]c1ccc2c(c1)c([16*])c(C)n1c3ccccc3c(=O)n21,6.395493984222412,1 +[5*]N1CC(C)(C)OC(=O)C1[13*],6.3998589515686035,1 +[16*]c1ccc([N+](=O)[O-])cc1[16*],6.405640072292751,9 +[9*]n1cc2cc(C#CCCCCCCCC)oc2nc1=O,6.415538311004639,1 +[4*]CCN,6.425255584716797,20 +[14*]c1nc2ccccc2c(=O)[nH]1,6.434616565704346,2 +[8*]C(C)/N=C1\CCCN1,6.435710430145264,1 +[16*]c1c(O)nc2sccn2c1=O,6.438319683074951,1 +[16*]c1cccc2c1c([16*])cn2C,6.441352367401123,2 +[14*]c1cc([16*])c(F)cn1,6.442312717437744,1 +[8*]C([8*])[C@H](C)C(=O)O,6.442312717437744,1 +[1*]C(=O)CCC([8*])(C#N)C(C)C,6.44293737411499,1 +[14*]c1cc2c(s1)C(=O)NC1(CCCCCC1)N2,6.443113803863525,1 +[13*][C@H]1OCC[C@H]1C,6.4446234703063965,1 +[16*]c1ccc2c(c1)COC2,6.4446234703063965,1 +CC(C)=NNc1nc(O)c2c3c(sc2n1)COC(C)(C)C3,6.446340084075928,1 +[4*][C@H](C#C)CC(=O)O,6.446906566619873,1 +[4*][C@H](C=O)C[8*],6.447011470794678,1 +[5*]NCS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1,6.447011470794678,1 +[5*]N1C[C@H](O)[C@@H](O)C1,6.448391596476237,3 +[1*]C(=O)C/C(C)=N/NC([6*])=O,6.449417591094971,1 +[14*]c1nc([14*])c2c(=O)[nH]ccc2n1,6.456923961639404,1 +[9*]n1c([14*])cc2ccc([16*])cc21,6.4596076011657715,1 +[14*]c1ncc2c([14*])nn(C)c2n1,6.4598307609558105,1 +[16*]c1c[nH]c2cccc(F)c12,6.460346221923828,2 +[5*]N1CCOC(C)C1,6.463741779327393,1 +[15*][C@H]1CC2C(=C1C)[C@H]1OC(=O)C(=C)[C@@H]1CC[C@]2([15*])C,6.470387935638428,2 +[4*][C@]1(C)CC[C@H]2C(=C)C(=O)O[C@@H]2C2=C(C)[C@@H]([15*])CC21,6.470387935638428,2 +[8*]CCNn1ccc(C)c([16*])c1=O,6.472255229949951,1 +[16*]c1ccc2c(c1)ncc1c3cc(C)ccc3[nH]c21,6.4734625816345215,1 +[8*][C@@H](C)C#Cc1c([14*])nc(N)nc1N,6.473720073699951,1 +[13*]C1N=C(c2ccccc2)c2ccccc2NC1=O,6.477011680603027,2 +[15*]C1([15*])C(=O)c2cccc(F)c2C1=O,6.478397846221924,1 +[12*]S(=O)(=O)c1ccc(S([12*])(=O)=O)cc1,6.485074996948242,4 +[15*]C1CN(CC)N=C1c1ccc(Cl)cc1,6.488585948944092,1 +[16*]c1c[nH]c(=O)cc1[16*],6.4900994300842285,1 +[4*]CCCCCCCCO,6.490123271942139,1 +[13*][C@H]1Cc2c([nH]c3ccccc23)[C@@H]2N(C)c3ccccc3C(=O)N21,6.49036169052124,1 +[5*]N1CCC([15*])C(C)C1,6.4953083992004395,1 +[8*][C@@H](C)C#Cc1c(C)nc(N)nc1N,6.495625019073486,1 +[15*][C@H]1[C@H]2CC[C@H](C[C@@H]1[15*])N2C,6.497049808502197,1 +[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,6.497250556945801,2 +[1*]C(=O)CCCC([1*])=O,6.49833615620931,3 +[10*]N1C(=O)CS/C1=N/N=C(/C)c1cccc([N+](=O)[O-])c1,6.499782085418701,1 +[16*]c1cc(F)ccc1C,6.508098602294922,4 +[14*]c1[nH]cnc2ncnc1-2,6.50831937789917,1 +[16*]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[16*],6.50831937789917,1 +[13*]C1CCCN2C(=O)CC[C@H]([15*])C(=O)N12,6.5090413093566895,1 +[4*][C@H](C=O)CC(=O)O,6.5090413093566895,1 +[14*]c1nnc(S)n1N,6.514214992523193,1 +[13*][C@H]1CC(c2ccc(C(=N)N)cc2)=NO1,6.514280796051025,1 +[13*]C1CC(c2c([16*])c3ccccc3[nH]c2=O)=NN1C(=O)CCCC(=O)O,6.5172343254089355,1 +[16*]c1cc(C2=CCOc3cc(F)ccc32)cc([16*])c1[16*],6.520561695098877,1 +[15*][C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,6.523484706878662,1 +[14*]c1nn2c(c1[16*])C(C)C(C)(C)C2,6.52390718460083,1 +[13*]C1O[C@@H]([13*])[C@H](O)[C@@H](O)[C@@H]1O,6.5257248878479,1 +[14*]c1nc2cc(C3=NC4CCCCC4N3)ccc2[nH]1,6.529220104217529,1 +[10*]N1CC[C@H]([13*])N[C@H]([13*])C1=O,6.530121326446533,1 +[16*]c1cc2cccc(O)c2cc1O,6.531806468963623,1 +[5*][N+]([5*])([5*])C,6.5318169593811035,1 +[9*]n1cccc1[14*],6.531838734944661,6 +[4*]CC([8*])[8*],6.534876309908354,13 +[7*]C1N=C(C)N(n2c([14*])nc3ccccc3c2=O)C1=O,6.535869121551514,1 +[5*]N1CCc2c(c([14*])nc3[nH]nc(N)c23)C1,6.537377834320068,1 +[15*][C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,6.540585994720459,1 +[14*]c1nccc2c([16*])cccc12,6.540597915649414,2 +[13*][C@H]1C[C@H]2CSC(N)=N[C@@]2([13*])CO1,6.5486321449279785,1 +[12*]S(=O)(=O)c1cc(C)c(Cl)cc1[16*],6.555031776428223,2 +[3*]OCO[3*],6.558325290679932,2 +[9*]n1nc([14*])c2ccc([16*])cc21,6.561624050140381,1 +[6*]C(=O)N/N=C/c1ccc2c(c1)no[n+]2[O-],6.562472820281982,1 +[5*]N1CCN2CCCCC2C1,6.563201427459717,1 +[9*]n1c2ccc(O)cc2c2c3c(c([16*])cc21)C(=O)NC3=O,6.565345287322998,1 +[14*]c1n[nH]c2cc([16*])cnc12,6.565439701080322,1 +[14*]c1cnc(Cl)c([14*])n1,6.566090106964111,1 +[16*]c1ccnc2[nH]cc([16*])c12,6.569174289703369,1 +[7*]C1CN2CCc3c(n(C)c4ccccc34)[C@@H]2C[C@@H]1[15*],6.575934886932373,1 +[15*][C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]32C)[C@]1([15*])C,6.5763115882873535,1 +[8*]C(C)(C)C(=O)[C@@H](Cl)Br,6.5763115882873535,1 +[10*]N1CC(=O)NC1=O,6.587060451507568,2 +[12*]S(=O)(=O)c1ccc([N+](=O)[O-])cc1,6.590335210164388,3 +[15*][C@@H]1C/C(C(C)C)=C\C=C(/C)CC/C=C(\C)CC[C@@H]2O[C@@]12C,6.596465587615967,1 +[1*]C(=O)CCC[4*],6.5994720458984375,11 +[13*][C@H]1CON=C(c2ccc([16*])c([14*])n2)N1,6.6021647453308105,1 +[8*]C[C@@H](C)[C@H](C)[C@H]([8*])O,6.6045918464660645,1 +[8*]CCCCCCCCC=C,6.608668804168701,1 +[9*]n1ncc2c1nc(N)n1nc([14*])nc21,6.610962549845378,3 +[4*]C(C#C)(CC)CC,6.6126837730407715,1 +[9*]n1c(=O)[nH]c(=O)c2c(N)c([14*])sc21,6.618900775909424,1 +[16*]c1ccc2cc([16*])c(=O)oc2c1,6.618980407714844,2 +[8*]C[C@@H](C)O,6.6193156242370605,1 +[13*][C@]1(C)C=Cc2c(cc(C)c([16*])c2O)O1,6.6200995445251465,1 +[7*]CC(C)(C)O,6.6200995445251465,1 +[7*]CCC(=C)[C@H](O)CC[8*],6.6200995445251465,1 +[4*]C[C@@H](O)C(F)(F)F,6.620238780975342,2 +[13*][C@@]12NC(=O)[C@H]([15*])[C@]1(C)OC2=O,6.620871067047119,1 +[15*][C@H]1C(=O)N[C@@]2([15*])C(=O)O[C@@]12C,6.620871067047119,1 +[8*]CCCl,6.620871067047119,1 +[6*]C(=O)N/N=C(\C)c1cc2cccc([16*])c2o1,6.621771335601807,1 +[6*]C(=O)n1nc(C)cc1C,6.622992992401123,1 +[16*]c1cccc2ccccc12,6.62561963952106,46 +[1*]C(=O)[C@@H]([4*])C(C)(C)C,6.630477211692116,11 +[4*]CCCC([4*])C(=O)O,6.631876468658447,1 +[16*]c1c(O)c(Cl)c(C)c(C=O)c1O,6.635229110717773,2 +[14*]c1cn2c([14*])csc2n1,6.637135982513428,1 +[9*]n1c([14*])n[nH]c1=S,6.637135982513428,1 +[15*][C@@H]1CCc2c(F)c(F)cc(F)c2N(C(C)C)C1=O,6.640260219573975,1 +[5*]N1CCc2cccc3c2C1Cc1cccc([16*])c1-3,6.6458964347839355,1 +[4*]CCCCCCC(=O)NO,6.6471638679504395,2 +[5*]N1[C@@H]2CC[C@H]1C[C@@](O)(C#Cc1cccc(C)c1)C2,6.648610591888428,1 +[5*]N1CCOc2cc([16*])ccc21,6.648766994476318,1 +[15*][C@@H]1[C@H]2C[C@H]([15*])[C@]3(C)[C@@H]([15*])[C@H](O)[C@H]([15*])[C@](C)(O)[C@@]13OC2(C)C,6.648890018463135,1 +[16*]c1cc2c(cc1[16*])-c1nc3ccccc3c([16*])c1C2,6.650392055511475,1 +[15*][C@H]1COC(=O)[C@@H]1[15*],6.6586198806762695,2 +[16*]c1cc2cccc(C)c2nc1O,6.660104274749756,1 +[16*]c1cccc([N+](=O)[O-])c1O,6.669553279876709,1 +[16*]c1cn(S(=O)(=O)c2ccccc2)c2ccccc12,6.6696577072143555,2 +[14*]c1nc2ncc([16*])cc2s1,6.6700873374938965,1 +[1*]C(=O)C([4*])(C)C,6.670713901519775,4 +[5*]N1CCc2[nH]c3ccccc3c2C1,6.67084264755249,1 +[3*]OC[8*],6.675462995256696,14 +[9*]n1c([14*])nc2c([14*])nc3ccccc3c2c1=O,6.6785502433776855,1 +[14*]c1nc2ccc([16*])cc2c([16*])c1C,6.6892924308776855,1 +[14*]c1cnc2[nH]c(=O)[nH]c(=O)c2n1,6.690183162689209,1 +Cc1cc2c3ccccc3n3c(=O)ccc(n1)c23,6.692817211151123,1 +[5*]NC([7*])[8*],6.693678538004558,3 +[16*]c1c(Cl)cncc1Cl,6.696905136108398,2 +[4*][C@@H]([8*])[C@@H]([8*])O,6.698045253753662,1 +[15*][C@H]1CC2CN3CCc4c([nH]c5ccccc45)[C@]([15*])(C2)[C@H]13,6.699509143829346,1 +[10*]N1C[C@H](C)[C@H]([13*])OCc2cnnn2CCCC1=O,6.701232433319092,1 +[9*]n1ncc([16*])c1C,6.7021991184779575,7 +[14*]c1ccc2c([14*])nncc2n1,6.709571361541748,1 +[16*]c1cccc2[nH]c3ccccc3c12,6.7100043296813965,1 +[15*][C@@H]1CCC[C@H](N)C1,6.7120280265808105,1 +[16*]c1c(O)c([16*])c2occc2c1[16*],6.713984489440918,2 +[7*]C1Oc2c(Cl)cc(Cl)cc2C1=O,6.715432643890381,1 +Cc1oc(/N=C/c2ccc(Cl)cc2Cl)c(C#N)c1C,6.721391201019287,1 +[9*]n1c([14*])c(C#N)c2cc(F)c(C)cc21,6.723384380340576,1 +[5*]N1C2=NC[C@H]([13*])N2C[C@H]1[13*],6.725887775421143,1 +[9*]n1c([14*])cs/c1=N\c1ccc(F)cc1,6.72626256942749,1 +[16*]c1ccc(Cl)cc1/C=N/NC(=N)N,6.7275710105896,1 +[5*]N1CC2CCC(C1)N2[5*],6.728802680969238,2 +[12*]S(=O)(=O)c1ccc(F)c(F)c1F,6.731272220611572,1 +[16*]c1ccc2c(c1)Nc1ccccc1NC2=O,6.73264741897583,1 +[14*]c1cn2c([n+]1-c1ccc([16*])cc1)CCc1ccccc1-2,6.743994235992432,1 +[15*][C@@H]1C[C@@H]2[C@](C)(C[C@@H](O)C[C@@]2([15*])C)[C@@H]([15*])C1=C,6.74536657333374,1 +[16*]c1cc(Cl)nc2cc3c(cc12)C(C)=CC(C)(C)N3,6.7470927238464355,1 +[5*]N1CCc2cc([16*])cc(C)c2C1,6.747432708740234,2 +[14*]c1cc2c([nH]c3ccccc32)c([14*])n1,6.748904228210449,4 +[14*]c1ncc2ccccc2c1C,6.751634120941162,2 +[16*]c1ccc2c(c1)c([16*])cn2C(C)=O,6.756016254425049,1 +[1*]C(=O)C1=C(C)NC(=O)CC1[15*],6.760697841644287,1 +[9*]n1cc([16*])c(=O)c2ccc([14*])nc21,6.763725757598877,2 +[10*]N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O,6.766108989715576,1 +[16*]c1cccc2c1C(=O)CCC2,6.766108989715576,1 +[1*]C(=O)C1=C(O[3*])C(=O)OC1[13*],6.767151355743408,1 +[16*]c1c(Cl)c2ccccc2oc1=O,6.767151355743408,1 +[9*]n1c(N)nc2cc([16*])ccc21,6.7696661949157715,1 +[10*]N1C(=O)[C@H]([15*])C[C@@]2([15*])CC(C)(C)CC=C12,6.774611790974935,3 +[14*]c1n[nH]c(=O)c2ccccc12,6.775991821289063,5 +[15*][C@H]1[C@@H]([15*])C=C(F)[C@@H]1[15*],6.7784247398376465,1 +[8*]CCCC[8*],6.779429117838542,12 +[8*][C@H](C)CC,6.779599189758301,2 +[5*]N1CCc2cnc(C)nc2C1,6.782302379608154,1 +[5*]N1CC[C@@H](N)C1,6.785789966583252,1 +[9*]n1c([14*])nc2cncc([16*])c21,6.785789966583252,1 +[5*]N1Cc2c(cc(I)c([16*])c2I)CC1[13*],6.790505886077881,1 +[13*][C@@]12O[C@@H]1C=C1[C@]3(O[C@@H]3C[C@@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O,6.794429302215576,1 +[15*][C@@]12O[C@@H]1C=C1[C@]3(O[C@@H]3C[C@@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O,6.794429302215576,1 +[10*]N1C(=O)c2cc([16*])c([16*])cc2[C@H]2C(=O)c3cc4c(cc3[C@H]21)OCO4,6.797643184661865,1 +[16*]c1ccc(C#CCCCC)cc1,6.798207759857178,1 +[9*]n1ncc(/C(C)=N/NC(=N)N)c1C,6.798207759857178,1 +[14*]c1ccc2ccccc2[n+]1CC,6.799806118011475,1 +[12*]S(=O)(=O)c1ccc(Cl)c(C)c1Cl,6.810245037078857,1 +[10*]N1C(=O)N([10*])C([13*])([13*])C1=O,6.820521354675293,2 +[14*]c1sc2cc(O)ccc2c1[16*],6.822968006134033,1 +[14*]c1cc(=O)c2c([16*])c([16*])c([16*])cc2o1,6.830958366394043,2 +[16*]c1cccc2c1C(=O)c1cccc3ccnc-2c13,6.834860324859619,1 +[14*]c1nc(N/N=C/c2coc3ccc([16*])cc3c2=O)nc2ccsc12,6.835134029388428,1 +[8*]CCCCCCC(=O)NO,6.837432384490967,2 +[4*]CCCC(=O)O,6.838594913482666,4 +[5*]N1CSC(=S)N([5*])C1,6.844518184661865,2 +[5*]N1Cc2sc([14*])c([16*])c2[C@@H](C)C1,6.846105098724365,1 +[13*]C1CC2Cn3c(nc4ccccc43)C2N1C,6.848179340362549,1 +[16*]c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-],6.84837007522583,1 +[4*]C([8*])CC(=O)C(C)C,6.8495965003967285,1 +[3*]O/N=C(\CC)c1ccc([16*])cc1,6.861058712005615,1 +[14*]c1nc2cncnc2n(C)c1=O,6.864085674285889,1 +[5*]N1CCCC(O)C1,6.865027745564778,3 +[14*]c1cc(C)c2c(ccc3ccccc32)n1,6.868746280670166,1 +[15*][C@H]1CC[C@]2(CC1)Cc1cc(F)c([16*])cc1[C@@]21N=C(C)C(N)=N1,6.868750095367432,1 +[15*][C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)c4nnsc4C[C@@H]32)C1,6.86913537979126,1 +[8*]CC1NC(=O)c2cc3ccccc3cc2-n2c1nc1cc([16*])c([16*])cc1c2=O,6.8700690269470215,1 +[9*]n1c(C)c2cnn([9*])c(=O)c2c1C,6.8701982498168945,2 +[8*]C[C@@H]1c2cc(O)c([16*])cc2CCN1C,6.872879505157471,1 +[8*]C[C@@H]1c2cc([16*])c([16*])cc2CCN1C,6.872879505157471,1 +[1*]C(=O)[C@@H]([4*])CC[4*],6.8789520263671875,5 +[15*][C@@H]1C[C@H]([15*])[C@H]2[C@H](C)C[C@@H]3OC(=O)C(=C)[C@H]3C[C@@]21C,6.880147457122803,1 +[13*][C@H]1Oc2cc([16*])cc([16*])c2C(=O)[C@@H]1[15*],6.8811259269714355,1 +[5*]N1CC[C@@H]2CN([5*])[C@@H]2C1,6.882007122039795,1 +[9*]n1cnc2c([14*])nc(Cl)nc21,6.88289794921875,5 +[4*]CC(=O)N/N=C/c1ccc(Cl)cc1,6.883309841156006,1 +[9*]n1nc(C)c2c1C(=O)N([10*])[C@@H]2c1ccc(Cl)cc1F,6.888094425201416,1 +[16*]c1cc(F)cc([16*])c1[16*],6.893585681915283,1 +[5*]N1C[C@@H]2COC[C@@H]([15*])[C@@H]2C1,6.895153045654297,2 +[13*]C1O[C@H]([13*])C(O)[C@H](O)[C@@H]1O,6.8955607414245605,1 +[14*]c1cc(Br)cs1,6.8955607414245605,1 +[4*]CC#CC[8*],6.8955607414245605,1 +[4*]CC(C)(C)F,6.913588047027588,1 +[4*]CCCCF,6.913588047027588,1 +[5*]N1[C@H](c2c(F)cc([16*])cc2F)c2[nH]c3ccccc3c2C[C@H]1C,6.913588047027588,1 +[9*]n1c(=O)n([9*])c2ccccc21,6.914340209960938,5 +[16*]c1ccc2c(c1)[C@]1(N=C(N)n3ccnc31)c1cc([16*])cc(F)c1O2,6.915600299835205,1 +[16*]c1ccnc(F)c1,6.915600299835205,1 +[9*]n1sc2c(c1=O)CCCC2,6.916733264923096,1 +[16*]c1cccc(I)c1[16*],6.917727947235107,1 +[4*]CC=C(Cl)Cl,6.917727947235107,1 +[15*]C1(C)/C=N/CC(C)(C)NC(=O)C([15*])(C)/C=N/CC(C)(C)NC1=O,6.917992115020752,1 +[4*]C1(C)/C=N/CC(C)(C)NC(=O)C([15*])(C)/C=N/CC(C)(C)NC1=O,6.917992115020752,1 +[4*]C1(C)/C=N/CC(C)(C)NC(=O)C([4*])(C)/C=N/CC(C)(C)NC1=O,6.917992115020752,1 +[4*][C@H](C(=O)O)C(C)C,6.923861026763916,2 +[16*]c1cc2c(c([16*])c1[16*])C(c1cc(Cl)ccc1F)OC(C)C(=O)N2,6.927394390106201,1 +[5*]N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC([15*])C(c2ccc(Cl)cc2)=N1,6.928042888641357,1 +[10*]N1C(=O)C([15*])([15*])C[C@H]([15*])[C@H]1[13*],6.931146144866943,1 +[8*]C([8*])CS(=O)(=O)c1ccccc1Cl,6.931146144866943,1 +[3*]OCP(=O)(O)O,6.9329047203063965,1 +[4*][C@@H](F)C[8*],6.9329047203063965,1 +[5*]N1[C@H]2CC[C@H]1CC(O)C2,6.933430194854736,1 +[14*]c1nccc2[nH]cc([16*])c(=O)c12,6.934631824493408,1 +[7*]CCCC(=O)O,6.936004638671875,2 +[9*]n1c([14*])nc2ccccc2c1=S,6.936028957366943,1 +[7*]C1C(=O)Nc2cc(C)c([16*])cc21,6.938235759735107,1 +[4*][C@@H](C[8*])CO,6.939370727539062,5 +[14*]c1[nH]c(=O)[nH]c(=O)c1[16*],6.93964147567749,1 +[1*]C(=O)C1=C(C)N=C(C[4*])C([15*])C1[15*],6.947925090789795,1 +[14*]c1cn2c3c(nc(O)c2n1)-c1cccc([16*])c1C3,6.954721927642822,1 +[1*]C(=O)N(O)CC1=Cc2cc([16*])ccc2OC1,6.955904483795166,1 +[14*]c1nc([14*])c([16*])c(=O)[nH]1,6.960310935974121,2 +[6*]C(=O)N1N=C(c2ccc([16*])cc2)CC1[13*],6.963912487030029,1 +[3*]OC1=C(c2ccc(S(C)(=O)=O)cc2)CCC1=O,6.964715480804443,1 +[16*]c1cc[nH]c1C,6.965362071990967,1 +[5*]N1CCOCC12CCCC2,6.965362071990967,1 +[1*]C(=O)[C@@H](O)[C@@H](N)C[8*],6.965571880340576,1 +[16*]c1cc([16*])c2c([16*])c[nH]c2c1[16*],6.967385768890381,1 +[13*]C1(C)OC[C@@]2(C)[C@H]3CCC(=C)[C@@H]([15*])[C@]3(C)CC[C@H]2O1,6.9771199226379395,1 +[4*]C(C[8*])C1=CCOC1=O,6.9771199226379395,1 +[13*][C@@H]1NC[C@@H](C)C[C@H]1O,6.978966236114502,1 +[16*]c1ccc2c(c1C)C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C,6.978966236114502,1 +[5*]N1CC=C(c2nc([14*])nc([14*])n2)CC1,6.9791789054870605,1 +[16*]c1ccc2c(c1)S(=O)(=O)c1cccc([16*])c1C2=O,6.979750633239746,2 +[16*]c1cc([16*])c2c(c1Cl)O[C@]1(C2=O)C(OC)=CC(=O)C[C@H]1C,6.9800496101379395,1 +[10*]N1CCOC1=O,6.980559825897217,1 +[13*][C@H]1[C@H]([15*])C(c2ccc(F)cc2)=NN1c1ccccc1,6.980559825897217,1 +[9*]n1c(N)c([16*])c(=O)[nH]c1=O,6.982373809814453,10 +[13*]C1CCCCN1,6.989465985979352,7 +[4*]C1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2[9*],6.997237682342529,1 +[14*]c1cc([16*])c2cc([16*])ccn12,6.997443675994873,1 +[15*]C12CC3CC(CC(C3)C1)C2,7.000480220002948,53 +[16*]c1cc(C)ccc1O,7.005746364593506,1 +[15*][C@H]1CCNC[C@@H]1[15*],7.011475086212158,2 +[1*]C(=O)[C@@H]([8*])O,7.012395858764648,2 +[5*]N1C[C@H]2CC[C@@H](C1)N([5*])C2,7.01550521850586,5 +[14*]c1nc([14*])c([N+](=O)[O-])c(C)n1,7.019075393676758,3 +[7*]C1C=C(c2ccc(C)cc2C)OC1=O,7.022493839263916,1 +[6*]C(=O)NNC(=O)CC([8*])CC(=O)O,7.024256229400635,1 +[8*]CC([8*])Cl,7.024633407592773,2 +[7*]C1SC(=S)N([10*])C1=O,7.025884291704963,17 +[1*]C(=O)/C(=N/O[3*])c1csc(N)n1,7.03218412399292,1 +[10*]N1C[C@H]([15*])C1=O,7.03218412399292,1 +CC1(C)C[C@H]2C=C(C=O)[C@]34C[C@]3(C(=O)OC4O)[C@H]2C1,7.0391106605529785,1 +[16*]c1ccc2c(c1)OCCN(C)CCc1ccccc1C2,7.039546489715576,1 +[4*]CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,7.0418572425842285,1 +[5*]N1CCC(=O)NC1=S,7.0418572425842285,1 +[5*]NC(S)=NNC([6*])=O,7.047654628753662,1 +[14*]c1nc2ncnc(N)c2[nH]1,7.052011013031006,1 +[8*]C[P+](c1ccccc1)(c1ccccc1)c1ccccc1,7.052011013031006,1 +[14*]c1cc2c(s1)CN[C@@H]1CCc3cc([16*])c([16*])cc3[C@@H]21,7.053420543670654,1 +[5*]N1C[C@H](O)[C@H](O)[C@H]1[13*],7.057310581207275,1 +[16*]c1ccc2c(c1)c([16*])c(C)n2C,7.060862064361572,1 +[5*]N1CC2(CC(c3cccc([16*])c3)=NO2)C[C@H]1[13*],7.061694622039795,1 +[9*]n1nc([14*])c2c1C(=O)NCC(c1ccc([16*])c([16*])c1)=N2,7.063107967376709,1 +[7*]CC(C)C,7.063455581665039,3 +[16*]c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12,7.063682556152344,2 +[16*]c1cc2c(c(O)c1[16*])-c1c(cc3c(c1[16*])CCC3)C[C@H](C)[C@H](C)C2,7.071842670440674,1 +[6*]C(=O)N/N=C/C([7*])Br,7.073083400726318,1 +[16*]c1cccc2c(C)c(C)[nH]c12,7.076087474822998,1 +[9*]n1ncc2c1C=C[C@]1(CCCC=C1c1ccc(O)cc1)C2,7.077254772186279,1 +[16*]c1cnc2c(Cl)cccc2c1[16*],7.081705570220947,1 +[9*]n1ccc2c([N+](=O)[O-])cccc21,7.088145732879639,1 +[9*]n1ncc([16*])c1[14*],7.089673360188802,3 +CC1Cc2nc3cc4[nH]ncc4cc3nc2C1C,7.090710163116455,1 +[16*]c1cc2cccc(C)c2n2nnnc12,7.092423915863037,1 +[14*]c1c[nH]c(=O)c2cc(Cl)c(Cl)n12,7.0928425788879395,2 +[16*]c1ccc([16*])c(O)c1[16*],7.092861175537109,4 +[5*]N1CCc2nc([14*])ncc2C1,7.096155166625977,2 +[14*]c1nc2oc([14*])c([16*])c2cc1[16*],7.09857702255249,1 +[5*]N1CC2C=C(c3cc4c([16*])ccnc4[nH]3)CC2C1,7.0992512702941895,1 +[9*]n1ccccc1=O,7.0993971824646,1 +[8*]CC(=O)C(C)(C)C,7.102550983428955,1 +[9*]n1c(=O)c2cc([14*])sc2n([9*])c1=O,7.102550983428955,1 +[6*]C(=O)NNC([7*])C,7.107010364532471,1 +[7*]C1C(=O)N(c2ccc(C)cc2)c2ccc([16*])cc21,7.107010364532471,1 +[1*]C(=O)CCCCCCCC[8*],7.107456684112549,1 +[9*]n1c(=O)c2c3c(sc2n([9*])c1=O)CCCC3,7.107593059539795,1 +[13*]C1CC(c2ccc(Cl)cc2)=NN1c1nc([14*])cs1,7.107662677764893,1 +[1*]C(=O)C([7*])[8*],7.1108317375183105,4 +[14*]c1cc([16*])c2ccc([16*])cc2n1,7.117910385131836,3 +[16*]c1cc([16*])c2nccc(C)c2c1[16*],7.121986389160156,2 +[1*]C(=O)CC(C)(C)C,7.132253646850586,2 +[5*]N1[C@@H]2CC[C@H]1CN(C)C(=O)C2,7.132567882537842,1 +[16*]c1ccccc1/C=N/O,7.13392972946167,1 +[8*]C([8*])(CC)CC,7.1341407775878904,5 +[14*]c1cc(=O)c(O)c([14*])o1,7.134562174479167,3 +[4*]CCN/N=C/c1ccccc1[16*],7.135580539703369,1 +Cc1ccc(C)c2c1CCC1(CN=CN1)C2,7.135986804962158,1 +[13*][C@@H]1C=C(F)[C@H]([13*])O1,7.140462398529053,1 +[9*]n1cnc2c(N)nc(F)nc21,7.140462398529053,1 +[5*]N1CCc2c(sc3c2c(=O)n([9*])c(=O)n3[9*])C1,7.1439595222473145,1 +[5*]NC([7*])C(=O)O,7.152970314025879,2 +[3*]O/N=C/c1ccc([16*])cc1,7.153200626373291,1 +[5*]N1[C@H]([13*])CC[C@H](C)[C@H]1[13*],7.153200626373291,1 +[9*]n1c(=O)c([14*])nc2cnc([14*])nc21,7.154788335164388,3 +[9*]n1ncc2c([16*])cc([14*])nc21,7.1604533195495605,1 +[16*]c1ccc(N)nc1,7.160481770833333,3 +[1*]C(=O)[C@H]([4*])CCC,7.163039684295654,1 +[4*][C@@H](CCCCN)C(=O)O,7.163039684295654,1 +[6*]C(=O)C[7*],7.163311298076923,78 +[14*]c1c(Cl)c2[nH]c(=O)c3ccccc3c2n1C,7.166478633880615,1 +[7*]CC1=C(/C=N/OC)CCC1,7.16885232925415,1 +[13*][C@@H]1NC(=O)[C@@]23OC(=O)CCC(=O)CCC[C@@H](C)C/C=C/[C@H]2[C@H](O)C(C)=C(C)[C@@H]13,7.169989109039307,1 +[1*]C(=O)[C@@H](O)CS(=O)(=O)CCC#N,7.171519756317139,1 +[5*]N1CC=C(c2c(F)cc([16*])cc2F)CC1,7.171519756317139,1 +[4*]CCCC([4*])C,7.171943664550781,2 +[16*]c1ccc2nc3c(cc2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC,7.172053813934326,1 +[12*]S(=O)(=O)c1ccc2[nH]c3nc([14*])nnc3c2c1,7.176035404205322,1 +[16*]c1ccc2nc3ccccc3c(=O)n2c1,7.1773223876953125,2 +[15*]C1(N)CCCC1,7.1800971031188965,1 +[5*]N1CCc2c(C)c3c(n2-c2ccc([16*])c(c2)N[C@@H](C)[C@H](C)C1)CC(C)(C)CC3=O,7.1800971031188965,1 +[9*]n1c(=O)c(N=C(S)NNC(=O)CCC(=O)O)c(C)n1C,7.184121608734131,1 +[1*]C(=O)CCCCl,7.18861722946167,1 +[14*]c1[nH]c2c(c1C)C(=O)CC([15*])C2,7.191789150238037,1 +[4*]CC1=Cc2cc(Cl)ccc2OC1,7.197600841522217,1 +[14*]c1nc2sc3c([14*])nnnc3c2c2c1COC(C)(C)C2,7.198300838470459,1 +[16*]c1ccccc1[S+]([O-])CCCCCCC,7.202197551727295,1 +[4*]CC#CC([4*])C,7.205947399139404,1 +[14*]c1cc2c[nH]ccc-2n1,7.211092472076416,2 +[14*]c1cnc2cccnn12,7.2111334800720215,1 +[14*]c1cc2c([16*])cccc2s1,7.215266704559326,1 +[4*]CC(N)C(=O)O,7.215266704559326,1 +[1*]C(=O)C([4*])CCO,7.21713924407959,2 +[16*]c1c[n+]([O-])ccc1C,7.218319416046143,1 +[5*]N1CCOC1[13*],7.221281051635742,6 +[13*]C1CC(c2c([16*])ccc3ccc(=O)oc23)=NN1S(=O)(=O)c1ccc(Cl)cc1,7.222981929779053,1 +[16*]c1cc(F)c(F)c(F)c1,7.228572845458984,6 +[14*]c1cc([14*])n2ncnc2n1,7.231391429901123,1 +[14*]c1ccc(Cl)s1,7.231611887613933,6 +[7*]C([8*])C(=O)O,7.235257625579834,1 +[5*]N/C=C(\C([6*])=O)S(=O)(=O)c1ccccc1,7.236814975738525,1 +[13*][C@@H]1NC(=O)CC[C@H]([13*])NC(=O)CCCCCCCCCCCNC1=O,7.238211154937744,1 +[13*][C@@H]1Cc2c([nH]c3ccccc23)C(C)N1,7.239196300506592,1 +[14*]c1nnc2c3ccccc3nc([14*])n12,7.239949703216553,1 +[14*]c1ncnc([14*])n1,7.245926380157471,2 +[7*]CCCC([7*])C,7.248589010799632,17 +[16*]c1cc([16*])c([16*])c(O)c1[16*],7.248622417449951,1 +[4*]CCCC([8*])(C#N)CC,7.249603748321533,1 +[9*]n1ncc2cc([16*])ccc21,7.25182580947876,4 +[14*]c1c(C#Cc2ccsc2)c2cc([16*])ccc2n1C,7.252957820892334,1 +O=C(CCCC(=O)N/N=C\c1ccccn1)N/N=C\c1ccccn1,7.255921840667725,1 +[14*]c1sc2c(c1C#N)CCCC2,7.258049011230469,3 +[5*]N1CCN(C2=Nc3cc([16*])c([16*])cc3S(C)(=O)=N2)CC1,7.259017467498779,1 +[6*]C(=O)N(O)C(C)C#Cc1cc([14*])n([9*])n1,7.259692668914795,1 +[14*]c1nc2ncccn2c1[14*],7.259972095489502,1 +[14*]c1cc2cc([16*])ccc2[nH]1,7.260105133056641,6 +[14*]c1ccc2ccc(C)nc2n1,7.269935131072998,1 +[5*]N1C[C@H](C)[C@@H]([13*])Oc2cc(C#CC(C)C)ccc2S1(=O)=O,7.271083354949951,1 +[1*]C(=O)C1=C(C)NC(c2ccccc2)=NC1[13*],7.272013187408447,1 +[14*]c1cc2ccc([16*])cc2s1,7.272961139678955,1 +[14*]c1nc2c([16*])c([16*])cnc2[nH]1,7.277054309844971,1 +[16*]c1cc(C2=CCCc3c2ccc([16*])c3Br)cc([16*])c1[16*],7.277201175689697,1 +[9*]n1c([14*])nc2cc(F)c(F)cc21,7.277495384216309,2 +[13*][C@]12c3[nH]c4cc([16*])ccc4c3CCN1C(=O)[C@@H]([15*])C[C@@H]2[15*],7.2779860496521,1 +[5*]N1c2nc([14*])cc(=O)n2CC[C@H]1[13*],7.2794850667317705,3 +[8*]C(C)CC1=Cc2ccccc2OC1,7.27966833114624,1 +[16*]c1cn(C)c2cccc(C)c12,7.283593654632568,1 +[9*]n1c(=O)c2ccncc2n([9*])c1=O,7.283593654632568,1 +[16*]c1ccc2c(c1)OCC2,7.288257122039795,1 +[8*]CN1C(=O)C2(c3cc(Br)ccc31)c1c([14*])n[nH]c1Nc1[nH]c(=O)[nH]c(=O)c12,7.288257122039795,1 +[5*]N1CC2=C(CC(C)(C)CC2=O)N([5*])C1,7.288449764251709,1 +[4*]C[C@H](/N=C/N1CSc2ccccc21)C(C)C,7.288976192474365,1 +[7*]C([8*])CO,7.289660930633545,2 +Cc1c(Cl)cccc1/N=C1\CCC(C)N1,7.290338039398193,1 +[9*]n1cc(/C=N/Nc2nc([14*])c3sccc3n2)c2ccccc21,7.291290760040283,1 +[1*]C(=O)CCCN1C(=O)COc2ccc(C)cc21,7.291797161102295,1 +[14*]c1noc([14*])c1C,7.291806697845459,1 +[16*]c1ccc([16*])c(N)c1,7.292275238037109,10 +[16*]c1c(F)cc2c(=O)c([16*])cn3c2c1OCC3C,7.293805440266927,3 +[9*]n1cnc2c([14*])nc([14*])nc21,7.2942089504665795,9 +[14*]c1nc(N/N=C(\C)c2ccccc2)sc1C,7.297248363494873,1 +[5*]N1CCN([5*])CC2(CC(=O)N([10*])C2)C1,7.299758434295654,1 +[1*]C(=O)n1oc(=O)c([16*])c1C,7.300756931304932,1 +[9*]n1c(=S)[nH]c2scc([16*])c2c1=O,7.308737277984619,1 +[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O,7.311591012137277,14 +[15*][C@@H]1C(F)=C(CO)[C@@H](O)[C@H]1O,7.314212322235107,1 +[4*]CC(=O)N/N=C/c1ccccc1F,7.314222812652588,1 +[6*]C(=O)CCCC,7.315623760223389,1 +[9*]n1c(=O)sc2cc([16*])ccc21,7.315623760223389,1 +[16*]c1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)C1CCCN21,7.318043231964111,1 +[14*]c1ccc(C(=S)N2CCC([15*])CC2)o1,7.324916362762451,1 +[5*]N1C(=S)NC2c3cc(Br)ccc3OC1(C)C2C,7.325974941253662,1 +[12*]S(=O)(=O)c1cc(F)ccc1F,7.3271745045979815,3 +[5*]N1C[C@@H](C)[C@H]([13*])Oc2cc(C#Cc3ccc(Cl)cc3)ccc2S1(=O)=O,7.3392767906188965,1 +[14*]c1cc(C)cc(N)n1,7.34219217300415,1 +[5*]N1CCC23c4c5ccc(O)c4O[C@H]2c2nc([14*])ncc2C[C@@]3(O)C1C5,7.34650182723999,1 +[16*]c1ccc(F)c(O)c1,7.3531060218811035,1 +[5*]NC(N)=S,7.353842258453369,1 +[14*]c1cc(=O)c(O)co1,7.354763031005859,2 +[14*]c1ncccc1[N+](=O)[O-],7.355612277984619,2 +[16*]c1cc2c([16*])cccc2nc1N,7.357419490814209,1 +[8*]CCCCCN,7.357419490814209,1 +[9*]n1c(=S)[nH]c2cc([16*])ccc2c1=O,7.358776569366455,1 +[9*]n1cc([16*])c2cc([16*])c([16*])cc2c1=O,7.360379695892334,1 +[8*]C/C=N/N=c1\scc([14*])n1[9*],7.366346836090088,1 +[16*]c1cc2oc(=O)cc(C)c2cc1[16*],7.372804164886475,1 +[16*]c1cc(F)c([16*])c(C#N)c1,7.3737616539001465,1 +[15*][C@H]1CC[C@H](C)[C@@H]2C[C@H](O)C(=C)C=C21,7.37410306930542,1 +[6*]C(=O)N/N=C\c1ccc([16*])c([16*])c1[N+](=O)[O-],7.376521587371826,1 +[5*]N1c2ccc(C)cc2Sc2c1ccc1ccccc21,7.378150463104248,1 +Cc1cccc(C)c1/N=C(\N)N/N=C/c1ccc(Br)cc1,7.37951135635376,1 +[4*][C@H]([8*])CCCC,7.380220890045166,1 +[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O,7.380675421820746,9 +[14*]c1ccncn1,7.380960736955915,7 +[16*]c1cc(I)c2c(c1)CNC1(CCCCC1)O2,7.381686687469482,1 +[16*]c1cn2c3c(c(F)c(F)cc3c1=O)Oc1cc([N+](=O)[O-])ccc1-2,7.383092403411865,1 +[10*]N1CCCCCC([15*])C1=O,7.383813381195068,1 +[4*]C(CC[8*])C(=O)O,7.383813381195068,1 +[10*]N1CCCCC[C@H]([15*])C1=O,7.383813381195068,1 +Oc1ccc(Cl)cc1/N=C/c1sc2ccccc2c1Cl,7.389334201812744,1 +[16*]c1c(S(=O)(=O)c2cccc(C#N)c2)sc2ncc(N)cc12,7.3894362449646,1 +[14*]c1nc2ccccc2nc1C,7.399300575256348,2 +[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2[9*])C[C@@]3(O)[C@H]1C5,7.401191234588623,1 +[14*]c1ncnc2c1NCc1cc([16*])c([16*])cc1O2,7.402170658111572,1 +[5*]N1C(=S)NC(C)(C)C=C1C,7.403777599334717,1 +[14*]c1nnn[nH]1,7.405843353271484,20 +Cn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)C2c1c(Cl)cccc1Cl,7.4058709144592285,1 +[16*]c1cc([16*])c(O)cc1[16*],7.4062751770019535,5 +[16*]c1cc(N)cc2[nH]ncc12,7.416449069976807,1 +[16*]c1cc([16*])c2[nH]nc(C#CCCO)c2c1,7.416449069976807,1 +[16*]c1cncc([16*])c1N,7.416903018951416,1 +[16*]c1ccc(O)cc1,7.424368981087562,101 +[13*][C@H]1C[C@H](O)[C@@H]([13*])O1,7.428857421875,10 +[5*]NC(=S)N[C@H]1CCc2c(Cl)c([16*])c([16*])c([16*])c2-c2ccc([16*])c(=O)cc21,7.430331707000732,1 +[7*]C1Cc2ccccc2C1=O,7.433657646179199,2 +[5*]N1CCC2(CC1)C[C@H](C)N([5*])C2,7.4366583824157715,2 +[5*]N1Cc2cc3c(cc2C1)C(=O)N([10*])C3=O,7.4366583824157715,2 +[9*]n1c([14*])nc(Cl)c1[14*],7.437023639678955,2 +[8*]C(C)(C)O,7.440983019377056,19 +[6*]C(=O)N/N=C(\C)c1ccncc1,7.44203519821167,1 +[9*]n1cnc2ncc([16*])c([16*])c2c1=O,7.4424147605896,1 +[5*]N1CC[C@H]2[C@H](C1)c1cc(F)ccc1N2[5*],7.446366786956787,1 +[15*][C@H]1CC[C@]([15*])(O)CC1,7.4483489990234375,2 +[14*]c1nccc2ccc([16*])cc12,7.448492527008057,1 +[13*][C@@H]1C[C@@H]2CSC(N)=N[C@]2([13*])CO1,7.44928503036499,1 +[15*][C@H]1CC2OCO[C@@H]2C1,7.451233386993408,1 +[6*]C(=O)C(=O)NNc1cccc(C)c1,7.452037334442139,1 +[14*]c1ccc(C#Cc2ccsc2)o1,7.455289363861084,1 +[16*]c1cc2oc(=O)c3c(c2cc1Cl)CCCC3,7.4596991539001465,1 +[5*]NC(S)=Nc1scc([16*])c1[16*],7.464514255523682,1 +[5*]N1CCCCN2[C@H]([13*])[C@H]([15*])[C@H]2C1,7.467418193817139,1 +[4*]CCCCC([8*])[8*],7.469478130340576,1 +[6*]C(=O)/N=c1/cc([14*])n(C)n1[9*],7.470645427703857,1 +[9*]n1c2c(c3cc([16*])ccc31)CCCC2,7.47468900680542,1 +[16*]c1cc2c(cc1[16*])-c1n[nH]c(=O)n1CC2,7.476986408233643,1 +[7*]C1C(=O)Nc2ccccc21,7.481871032714844,5 +[16*]c1cc2c(cc1F)c(=O)c([16*])c1sc3ccccc3n12,7.482607364654541,1 +[15*][C@@H]1CCCCc2ccccc2[C@H](C(=O)C[C@@H](O)CC(C)=O)OC1=O,7.483516216278076,1 +[16*]c1ccc(C#N)c2ccccc12,7.486038684844971,1 +[9*]n1c([14*])nc2ncccc21,7.486038684844971,1 +[5*]NC1c2cc([16*])c([16*])cc2-c2[nH]ncc21,7.486494541168213,1 +[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1Cl,7.487127780914307,2 +[9*]n1c([14*])nc2cccc(Cl)c2c1=O,7.489782333374023,2 +[16*]c1cccc(/C=N/N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)c1[16*],7.491004467010498,1 +[5*]N[C@H]1CCc2c(Cl)c([16*])c([16*])c([16*])c2-c2ccc([16*])c(=O)cc21,7.4966959953308105,1 +[4*]CCN1C(=O)/C(=N/NC(N)=S)c2ccccc21,7.502282619476318,1 +[7*]C1S/C(=N/c2nccs2)NC1=O,7.504762649536133,3 +[9*]n1cc([16*])cc1[14*],7.505422592163086,2 +[16*]c1cccc([16*])c1C#N,7.507057189941406,2 +[7*]C1C(=O)Nc2cc([16*])ccc21,7.517884254455566,2 +[15*][C@H]1C[C@@H](N)[C@@H]([15*])[C@@H](C)C1,7.519660472869873,1 +Cc1cc(C)c(S(=O)(=O)Nn2cnnc2)c(C)c1,7.522956371307373,1 +[14*]c1no[n+]([O-])c1[14*],7.526531219482422,2 +[9*]n1c(=O)c2sccc2n2c([14*])nnc12,7.530702114105225,1 +[4*]C[C@H](N)[C@H]([4*])C,7.532851696014404,1 +[9*]n1ncc2cc([16*])cc(C)c21,7.532851696014404,1 +[7*]C1NS(=O)(=O)c2ccccc2C1=O,7.540004253387451,1 +[14*]c1c([16*])c(C)nn1C,7.540704345703125,5 +[5*]N1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C,7.540979862213135,1 +[16*]c1ccc2sc(C)nc2c1,7.545810699462891,2 +[16*]c1cc[n+](C)cc1,7.55117670694987,3 +[5*]N1CCC(S([12*])(=O)=O)CC1,7.556014537811279,1 +[13*][C@H]1OC(=O)[C@@H]([15*])[C@@H]1[15*],7.55733585357666,2 +[1*]C(=O)C(=O)O,7.566478729248047,3 +[4*]CC#Cc1cnc2ccccc2c1,7.569408893585205,1 +[1*]C(=O)C(Cl)(Cl)Cl,7.570523738861084,1 +[16*]c1csc(C)c1,7.57492208480835,1 +[5*]N1CC[C@@H](F)C1,7.57493257522583,1 +[5*]N1CCc2c([16*])cc(C)nc21,7.57565450668335,1 +[16*]c1ccc(N/N=C(\C)c2ccc3c(c2)Nc2ccccc2S3)cc1,7.578547954559326,1 +[5*]N1CC[C@@H]([15*])C[C@H]1[13*],7.580150127410889,1 +[14*]c1nc2cccc([16*])c2o1,7.580908298492432,2 +[4*]C(C)(CO)CO,7.583314418792725,1 +[4*]CCC([6*])=O,7.5872751871744795,3 +[16*]c1cc(F)c(F)c(Cl)c1F,7.5899786949157715,1 +[16*]c1c(C)nc2ccc(C)cc2c1O,7.600533962249756,1 +[16*]c1cc(C)nc2c([16*])cccc12,7.60104242960612,3 +[10*]N1C(=O)[C@H]([15*])C[C@@]2([15*])CCCCC=C12,7.607687950134277,4 +[13*]C1(C)C=Cc2c(ccc([16*])c2O)O1,7.610109329223633,2 +[13*]C1Oc2ccc([16*])cc2C(c2ccc(C)s2)=C1C(=O)O,7.613284587860107,1 +[13*][C@@H]1OC(=O)[C@H]2O[C@@]23[C@@]1(C)CC[C@@H]1C24COC(=O)C[C@@H]2OC(C)(C)[C@@H]4CC(=O)[C@]13C,7.613993167877197,1 +[10*]N1C(=O)/C(=C/N2CCc3ccccc3C2)SC1=S,7.614320278167725,1 +[5*]N1CCNN(C(C)=O)CC1,7.615922451019287,1 +[7*]CC1=N[C@H]([C@H]2OC(=O)C=C[C@@H]2[15*])[C@@H]([13*])O1,7.616710186004639,1 +O=[N+]([O-])c1cc2c(cc1Br)CCN2,7.61696195602417,1 +[6*]C(=O)NNc1ncnc2sc3c(c12)CCCC3,7.633529186248779,1 +[1*]C(=O)[C@@H]([8*])CC,7.634912014007568,1 +[9*]n1cnnc1,7.634912014007568,1 +[16*]c1cc2c(cc1[16*])C(CCCC)N(C)CC2,7.6349310874938965,1 +[16*]c1ccc(C2=Nc3c(N)nc(N)nc3NCC2)cc1,7.641641139984131,1 +[14*]c1nc2ccc(Br)cc2cc1[16*],7.642867088317871,4 +[1*]C(=O)C1=C(C)N([10*])C(=O)C1[7*],7.647319316864014,1 +[4*][C@@H](C[8*])C(=O)N/N=C/c1ccc2c(c1)OCO2,7.648138523101807,1 +[4*]C(CCS)C(=O)O,7.64834451675415,1 +CCCC1(C(=O)O)CCCc2c1[nH]c1c(C)ccc(C#N)c21,7.6512579917907715,1 +[15*][C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,7.655266284942627,1 +[3*]ON(C[C@@H](O)[C@@H]([4*])C[8*])S(=O)(=O)c1ccc2c(c1)OCCO2,7.667507648468018,1 +[13*][C@@H]1[C@H]([15*])C2CCN1CC2,7.671144962310791,1 +[10*]N1C(=O)N2[C@H]3c4ccccc4OC[C@@H]3[C@@H]([15*])[C@@]2(C)C1=O,7.672257900238037,1 +[15*][C@H]1CCC=C1Cl,7.677672863006592,1 +[16*]c1ccc(Cl)c(S(=O)(=O)C2COC2)c1O,7.677672863006592,1 +[16*]c1ccc2c(c1)C(=O)CC1(CCCN(C)CC1)O2,7.685672283172607,1 +[1*]C(=O)C([8*])C(C)C,7.687158107757568,1 +[16*]c1ccc2c[nH]nc2c1,7.68865966796875,2 +[14*]c1c([16*])c(Cl)nc2ncnn12,7.694583415985107,2 +[9*]n1c(=O)/c(=C/CCCCCCCCCCCCCCC)[nH]c(=O)/c1=C/c1cccc([16*])c1,7.695577144622803,1 +[8*]C(F)(F)P(=O)(O)O,7.69707727432251,2 +[6*]C(=O)n1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)C21,7.697228908538818,1 +[9*]n1c([14*])c([16*])c(=O)c2ccc([14*])nc21,7.699904918670654,1 +[7*]C(C#N)S(=O)(=O)c1ccccc1,7.700671672821045,1 +[16*]c1cc(Br)ccc1O,7.7010297775268555,2 +[11*]SC(=O)CCCCCCC,7.705287456512451,1 +[13*][C@@H]1CC(=O)NCc2nc(cs2)-c2nnnn2CC(=O)N[C@@H]([13*])C(=O)O1,7.705287456512451,1 +[15*][C@@H]1C[C@H](N)[C@@]2(CC[C@H](O)[C@H](O)CO2)[C@H](O)[C@H]1O,7.705638408660889,1 +[16*]c1ccc(C)nc1[N+](=O)[O-],7.70743465423584,2 +[12*]S(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1,7.710947513580322,1 +[1*]C(=O)[C@H](CCC(F)(F)F)[C@H](CCCC(F)(F)F)C(N)=O,7.7162184715271,1 +[13*][C@H]1N=C(c2ccc(C)c(C)c2)c2cccc(Cl)c2NC1=O,7.7162184715271,1 +[16*]c1ccc(S(=O)(=O)c2nc3ccccc3cc2[16*])cc1,7.71736478805542,1 +[14*]c1nc(N)c([16*])c(N)n1,7.719818115234375,2 +[16*]c1ccc2c(c1)-n1c(nc3ccccc3c1=O)C2=O,7.722814083099365,1 +[3*]OP(=O)(O[3*])C([4*])C(C)C,7.722934246063232,1 +[10*]N1CCC[C@]2(N[C@H]([13*])[C@@H]3C(=O)N([10*])C(=O)[C@@H]32)C1=O,7.723107814788818,1 +[10*]N1C(=O)CS/C1=N\N=C(CC)CC,7.734716892242432,1 +[11*]SC(=N)N,7.7351908683776855,1 +[14*]c1oc(=O)c2ccccc2c1Cl,7.7351908683776855,1 +[8*]C([8*])F,7.737154006958008,3 +[7*]C(O)C(=O)O,7.746875286102295,1 +[15*]C1CC(C)(C)OC1(C)C,7.750367641448975,1 +[15*]C1C(=O)CN(C)C1=O,7.753113269805908,1 +[1*]C(=O)C1=CC([15*])C2(C(=O)Nc3cc(Cl)ccc32)C1[15*],7.754830837249756,1 +[10*]N1N=C(C)C2(C=CC(=O)C=C2c2ccc(C)cc2)C1=O,7.755954265594482,1 +[14*]c1cccc2cc[nH][n+]12,7.756089687347412,1 +[8*]C[n+]1cc[nH]c1[14*],7.756089687347412,1 +[1*]C(=O)CCCCC[8*],7.760367393493652,4 +[10*]N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H]([15*])CC2,7.76318359375,2 +[14*]c1n[nH]c2cc(C)c([16*])cc12,7.763427257537842,1 +[3*]O/N=C1\N[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O,7.763730525970459,1 +[14*]c1nc2c3ccccc3nc-2c(O)n1C,7.764589786529541,1 +[14*]c1cnc2cc([16*])ccn12,7.7733659744262695,2 +[14*]c1nc(N)sc1S(=O)(=O)c1ccccc1,7.786180019378662,1 +[14*]c1nc([14*])c2c([16*])csc2n1,7.790991306304932,1 +[5*]N1CCNC([13*])C1,7.790991306304932,1 +[9*]n1c(N)nc2ccc([14*])nc21,7.79318380355835,1 +[5*]N1CCC[C@]2([15*])CN([5*])C[C@@H]2C1,7.793383598327637,2 +[14*]c1ncnc2cc[nH]c12,7.793506145477295,1 +[14*]c1nc2c(nc([14*])c3ncn(C)c32)s1,7.794334888458252,1 +[14*]c1nc2cc([16*])cc([16*])c2s1,7.7957892417907715,1 +[12*]S(=O)(=O)c1ccccn1,7.7966389656066895,1 +[12*]S(=O)(=O)CCCC,7.799093882242839,3 +[1*]C(=O)CCCCCC[8*],7.801208972930908,2 +[12*]S(=O)(=O)c1ccc2c(c1)oc1ccc([16*])cc12,7.803325176239014,1 +[9*]n1cnc2cnc3ccc(C#Cc4cccnc4)cc3c21,7.807374477386475,1 +[1*]C(=O)C([8*])O,7.8111982345581055,2 +[16*]c1c2c(nc3cc(Cl)ccc13)CC1C=C(C)CC2C1,7.81138277053833,1 +[10*]N1C(=O)C(c2ccc([16*])cc2)=NC1(C)C,7.817992687225342,1 +[8*]C([8*])CCCC,7.817992687225342,1 +[16*]c1c[nH]c2ccc(Br)cc12,7.818686008453369,1 +[13*][C@@H]1C[C@@H](O)CC(=O)O1,7.819861888885498,2 +[10*]N1C(=O)CSCC1=O,7.824775218963623,1 +[14*]c1nc2c(C)cc([16*])cc2[nH]1,7.831190586090088,1 +[16*]c1cc[nH]c(=O)c1[16*],7.831190586090088,1 +[9*]n1cc(Cl)cn1,7.831190586090088,1 +[5*]N1CCC([7*])CC1,7.838377271379743,7 +[9*]n1cnc2c(sc3ncnc([14*])c32)c1=O,7.839752197265625,2 +[10*]N1C(=C)C(C)=C(C#N)C1=O,7.845234394073486,1 +[14*]c1nc(N)c2cc([16*])c([16*])cc2n1,7.845452308654785,4 +[14*]c1cc2c(C)cc(C)cc2[nH]1,7.847448825836182,1 +[12*]S(=O)(=O)CCCCC#N,7.851712703704834,1 +[4*][C@@H]([8*])C[8*],7.852389017740886,3 +[6*]C(=O)C1=CCCc2c1ccc([16*])c2[16*],7.8555073738098145,1 +[4*][C@H](C(=O)O)[C@@]1(CCC)OCCc2c1[nH]c1c(C)ccc(C#N)c21,7.8562912940979,1 +[15*][C@H]1[C@H]([15*])C=C(C(=O)O)C[C@@H]1[15*],7.8564802805582685,3 +[16*]c1cc([16*])c(C)c([16*])c1,7.861087163289388,3 +[9*]n1c([14*])nc2cc([16*])ccc2c1=O,7.8618035316467285,1 +CCC1OC(c2ccc([N+](=O)[O-])cc2)=Nc2ccccc21,7.8623270988464355,1 +Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1cccn1-2,7.864284038543701,1 +[4*][C@@H](CC[8*])C(=O)O,7.867072105407715,2 +[15*]C12C3C4C1C1C2C3C41C#N,7.870453357696533,1 +[1*]C(=O)C1=C(C)NC(c2ccc([16*])cc2)=C(C([1*])=O)C1[15*],7.876440525054932,1 +[8*]CC=C,7.8765352310672885,31 +[14*]c1ncc2cc([16*])c([14*])nc2n1,7.883294105529785,2 +[3*]OC1CCS(=O)(=O)c2sccc21,7.885558605194092,1 +[14*]c1cc(C)nc(Cl)n1,7.885880947113037,1 +[6*]C(=O)N1N=C(c2cc([16*])c([16*])c([16*])c2)CC1[13*],7.886760234832764,1 +[16*]c1cc(F)c(F)c(O)c1F,7.888868808746338,1 +[9*]n1c(=O)c([16*])cc2c(O)c([14*])nc(C#N)c21,7.898417949676514,1 +[4*][C@H]([8*])C(F)(F)F,7.908329486846924,1 +[14*]c1nccc(C2=C(c3cccc([16*])c3F)C(=O)C(C)(C)O2)n1,7.912376880645752,1 +[12*]S(=O)(=O)CCCC#N,7.9148945808410645,1 +[13*]C1([13*])OCCO1,7.918166637420654,1 +[4*]C1(C#CC([8*])([8*])O)CN2CCC1CC2,7.920960903167725,1 +[8*]C([8*])(O)C#CC1([15*])CN2CCC1CC2,7.920960903167725,1 +[7*]CC(=O)CC[8*],7.9239091873168945,2 +[7*]C([8*])[8*],7.928255948153409,22 +[14*]c1cc(=O)c2c([16*])c([16*])c([16*])c([16*])c2o1,7.931511402130127,1 +[16*]c1cc(C)nc(C)c1,7.933182239532471,2 +[5*]N1CCc2c(C)nc3ncnn3c21,7.936659812927246,2 +[9*]n1c(=S)sc2c(O)nc(N)nc21,7.937793254852295,1 +[16*]c1cc2c(c([16*])c1[16*])C(c1cc([N+](=O)[O-])ccc1F)CC(=O)N2,7.938011646270752,1 +[16*]c1ccc(C2c3cc4c(cc3NC3COC(=O)C32)OCO4)cc1[16*],7.939836025238037,1 +[6*]C(=O)Nn1c([14*])nnc1S,7.940737247467041,1 +[9*]n1c2ccccc2c2ccnc([14*])c21,7.947944005330403,3 +[16*]c1cc2ccc(Cl)cc2c([16*])c1C,7.949211597442627,1 +[5*]N1CCS(=O)(=O)CC1,7.949360370635986,4 +[16*]c1ccccc1/N=N\c1c[nH]c2ccccc12,7.951268672943115,1 +[10*]N1C(=O)[C@H]2C([15*])[C@H]3C=C[C@@]2(O3)C1[13*],7.9551310539245605,1 +[15*]C1CCCCC1C,7.9551310539245605,1 +[9*]n1c(=O)c(C2=CS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21,7.959256649017334,1 +[5*]N1C2CCC1CC([15*])C2,7.964405695597331,3 +[16*]c1cc2c(cc1C1=NC(C)(C)CO1)OCO2,7.967006206512451,1 +[1*]C(=O)[C@@H]([8*])N,7.9690812428792315,3 +[13*]C1OC(c2cc([16*])c([16*])c([16*])c2)=NN1C(C)=O,7.975103855133057,1 +[14*]c1nc2c([16*])cccc2n2cncc12,7.977421760559082,2 +[16*]c1c(C)cccc1Cl,7.977421760559082,2 +[7*]C([8*])CCN,7.9833502769470215,1 +[10*]N1CCc2cc([16*])c([16*])cc2CC1=O,7.9891462326049805,2 +[13*][C@@H]1COCCO1,7.99346399307251,1 +[4*]CC#Cc1ccc2c(c1)CCn1c-2cc([14*])nc1=O,7.99346399307251,1 +[9*]n1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O,7.995604991912842,1 +[1*]C(=O)C(C)(C)C#Cc1ccc([16*])c(Cl)c1,7.9963908195495605,1 +[14*]c1oc2ccc(C)cc2c1[16*],8.011252403259277,2 +[14*]c1nc(C)c2cc([16*])ccc2n1,8.013175010681152,1 +[5*]NC1=NCN([5*])CN1,8.013175010681152,1 +[13*]C12OC[C@@H]3[C@@H]([15*])[C@@H](C=C4C(=O)c5c(O)cc6c(c5O[C@]431)C=CC(C)(C)O6)C2=O,8.016438484191895,1 +[15*][C@@H]1[C@H]2COC3([15*])C(=O)[C@@H]1C=C1C(=O)c4c(O)cc5c(c4O[C@]123)C=CC(C)(C)O5,8.016438484191895,1 +[9*]n1c([14*])nc([14*])c([16*])c1=O,8.016505241394043,1 +[16*]c1cc(C)cc2oc(=O)cc(C)c12,8.017302513122559,1 +[5*]N1CCN(S(=O)(=O)N([5*])[5*])CC1,8.024664878845215,1 +[14*]c1cc(=O)c2c(o1)C(CC)(CC)C(=O)C([15*])C2=O,8.02490520477295,1 +[16*]c1c(O)ccc2sccc12,8.02490520477295,1 +[15*][C@]12CCC(C)(C)[C@@H](O)[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,8.02575969696045,1 +[3*]On1c([14*])c(C)c(=O)[nH]c1=O,8.029147148132324,1 +[16*]c1c(C)cc(=O)oc1C,8.030655860900879,1 +[15*][C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc([16*])cc3C4=O)C[C@H]12,8.032262802124023,1 +[5*][N+]12CC[N+]([5*])(CC1)CC2,8.032262802124023,1 +[10*]N1C(=O)c2cccc([N+](=O)[O-])c2C1=O,8.038753509521484,2 +CC[n+]1c(/C=C2\SC(c3ccccc3C)=CN2C)sc2ccccc21,8.042864799499512,1 +[5*]N/C(=N/O)c1ccc2occc2c1,8.043123245239258,1 +[15*][C@]1(C)CCC[C@]2(C)c3ccc([16*])cc3C(=O)C[C@@H]12,8.045014381408691,1 +[14*]c1nc2cc3ccccc3cc2[nH]1,8.045453071594238,1 +[4*]C[C@@H](F)C(C)(C)O,8.05063565572103,3 +[16*]c1ccc(F)c(F)c1F,8.05300521850586,8 +[8*]CCCCCCCCCC,8.05446688334147,3 +[12*]S(=O)(=O)c1ccc2c([16*])cn(C)c2c1,8.054596900939941,1 +[7*]C1CCc2cc(Cl)ccc21,8.055741310119629,1 +[13*][C@H]1OC(=O)[C@H]([13*])N(C)C(=O)[C@@H]([13*])OC(=O)[C@H]([13*])N(C)C(=O)[C@@H]([13*])OC(=O)[C@H]([13*])N(C)C1=O,8.061797142028809,1 +[15*][C@@]1(O)C[C@H]2CC[C@]1([15*])C2(C)C,8.067469596862793,1 +[5*]N1CCC2(C=Cc3ccccc32)CC1,8.067469596862793,1 +[14*]c1cnc2cccc(C)n12,8.068705558776855,1 +[8*]C[C@@H](C)[C@@H](C)C[8*],8.06967830657959,1 +[14*]c1nc(C)c(C)s1,8.071087837219238,1 +[6*]C(=O)/N=c1\sc2cc(S(N)(=O)=O)ccc2n1[9*],8.075257301330566,2 +[9*]n1c(Cl)cn2c([14*])c([14*])nc12,8.078132629394531,1 +[6*]C(=O)N/N=C/c1cc([16*])c([16*])c([16*])c1,8.0789155960083,1 +[10*]N1C(=O)N(C)C([13*])C2=C1CCC2=O,8.080821990966797,3 +[16*]c1ccc([N+](=O)[O-])c2[nH]c3ccccc3c(=O)c12,8.087140083312988,1 +[4*]CCCCCCN,8.087140083312988,1 +[16*]c1ccc2sc3ccc([16*])cc3c2c1,8.091439247131348,1 +[14*]c1nc(N)nc2c1[nH]c1ccccc12,8.093563079833984,1 +[16*]c1cc(Cl)cc(Br)c1O,8.093582153320312,1 +[15*]C1COc2cc([16*])ccc2C1c1ccc([16*])cc1,8.094332695007324,1 +[16*]c1cnc(S)nc1O,8.095158576965332,1 +[14*]c1nc([14*])n(C)c1[14*],8.114776611328125,1 +[16*]c1cc2c(cc1C)c([16*])cc1cc(C)c(=O)cc([16*])c12,8.118767738342285,1 +[16*]c1ccc(Cl)cc1C(=C)n1ccnc1,8.118842124938965,1 +[13*]C1N[C@H]([13*])CS1,8.123724937438965,2 +[16*]c1ccc(C2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)cc1[16*],8.123810768127441,1 +[16*]c1cc2nc3c(c(N)c2cc1[16*])C1CC(C)=CC(C3)C1,8.129796028137207,1 +[16*]c1ccc2c(c1)C(C)(C)CC=C2c1ccccc1,8.132651329040527,1 +[9*]n1cnc2c(=O)nc([14*])[nH]c(=O)c21,8.141294479370117,1 +[4*]C([8*])CC[8*],8.144621849060059,2 +[14*]c1nc2cc(N)ccc2o1,8.150339126586914,2 +[3*]ONC(=N)CS(=O)(=O)C[8*],8.150829315185547,1 +[1*]C(=O)C(=C)C[4*],8.158228874206543,1 +[16*]c1ccc(F)c(Cl)c1F,8.158228874206543,1 +[16*]c1ccc2c(c1)NC(=O)C21CCNCC1,8.165860176086426,1 +[7*]C1c2ccccc2COc2cc(F)ccc21,8.165860176086426,1 +[1*]C(=O)[C@H](N)CC(=O)O,8.168068885803223,1 +[13*]C1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O,8.175211906433105,1 +[3*]ON1c2ccccc2N=C(N2CCN(C)CC2)c2cc(C)sc21,8.175211906433105,1 +[16*]c1ccc2c([16*])cccc2c1,8.180435180664062,2 +[4*]C([8*])C#N,8.180461883544922,3 +[13*][C@@H]1CC(C)(O)[C@@H]2CC=C(C)[C@@H](O)[C@@H]2O1,8.181833267211914,1 +[16*]c1ccc2c(C)c([16*])c(=O)oc2c1,8.18620777130127,2 +[16*]c1cccc2c1C(=O)C=CC21Oc2cccc3cccc(c23)O1,8.18918514251709,1 +[14*]c1c([16*])c(=O)n2n1CCS(=O)(=O)CC2,8.192524909973145,1 +[14*]c1[nH]c2cc(Cl)ccc2c1[16*],8.19258181254069,3 +[12*]S(=O)(=O)c1ccc([14*])s1,8.19273853302002,2 +[14*]c1nnc(O)c([16*])c1[16*],8.194040298461914,2 +[15*]C1Cc2cc([16*])c([16*])cc2/C1=N\N=C(N)N,8.199555397033691,1 +[4*]CCS(=O)(=O)c1ccc([16*])cn1,8.204060554504395,1 +[5*]NC(=N)N,8.208832397460938,25 +[1*]C(=O)C([7*])C,8.209028244018555,12 +CCCCP(=O)(O)CC(C)(O)CN,8.209877967834473,1 +[14*]c1ccc(/C=N/Nc2cccc([16*])c2)o1,8.212211608886719,1 +[7*]C1c2ccc(Cl)cc2CCc2cccnc21,8.222119013468424,3 +[5*]NC(=S)N/N=C/c1ccc([16*])cc1,8.222325325012207,1 +[16*]c1cc(F)c2c(c1)OC[C@@H]1CCCN21,8.226059913635254,1 +[3*]O/C(S)=N\C[8*],8.226059913635254,1 +[13*][C@@H]1C/C=C(/C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1,8.229761123657227,1 +[13*]C1CCCCO1,8.23278522491455,4 +[8*]C[C@H](Br)C(=O)O,8.236863136291504,1 +[15*][C@H]1C[C@@H](C)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(CO)=C31)O2,8.241546630859375,1 +[1*]C(=O)C1=C(C)NC([7*])C1=O,8.24592113494873,1 +[14*]c1cc2ccccc2c([14*])n1,8.248507499694824,1 +[12*]S(=O)(=O)c1ccc(Br)s1,8.24987506866455,1 +[14*]c1cn2c(nc3ccccc32)[nH]1,8.25094985961914,1 +[16*]c1ccc2c(c1)CCCC2,8.25094985961914,1 +[14*]c1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1C3c1ccc([16*])c([16*])c1,8.25182819366455,1 +[5*]N1CCC2=C(C1)c1c([16*])cc([16*])cc1OC2(C)C,8.254980087280273,1 +[3*]OC([7*])C,8.255743980407715,1 +[16*]c1cc2c(cc1N)OCO2,8.258872032165527,1 +[4*]CCN1C(=O)COc2ccc(Br)cc21,8.263162612915039,1 +[7*]C1C=C(c2ccc(Cl)cc2)OC1=O,8.263387680053711,1 +[16*]c1ccc2oc(C)c([16*])c2c1,8.264228820800781,1 +[12*]S(=O)(=O)/C=C(\C)c1ccc(Cl)s1,8.265007972717285,1 +[10*]N1C(=O)CCC1[13*],8.265446662902832,1 +[13*][C@@H]1C[C@H]2CN1c1cc(n3ncc(Cl)c3n1)Nc1cc3c(c(c1)OC/C=C/CO2)NC(=O)CC3,8.27003288269043,1 +[4*]CCN1C(=O)COc2ccc([16*])cc21,8.273140907287598,1 +[16*]c1cc2ccc(C#N)cc2cc1[16*],8.273798942565918,1 +[16*]c1cccc2ccsc12,8.273798942565918,1 +[5*]N([5*])C1c2ccccc2C=CC1[15*],8.275932312011719,1 +[16*]c1cc(C#N)c([16*])cc1F,8.276595115661621,1 +[14*]c1ccc2c(n1)CC(C)(C)CC2,8.281332969665527,1 +[4*][C@@H]([8*])CC[8*],8.281332969665527,1 +[4*]C(C)C([4*])C,8.283308982849121,1 +[5*]N1CCc2c(C#N)c([14*])nc([14*])c2C1,8.283594131469727,1 +[4*]CC[C@H]([4*])C[4*],8.287110328674316,1 +[10*]N1C(=O)N([10*])N(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C[C@@H](O)[C@H]1[13*],8.288661003112793,1 +[16*]c1ccc2c(=O)c(I)coc2c1,8.288792610168457,1 +[4*]CCC1(C)CCCc2c1n([9*])c1ccc(Cl)cc21,8.289628982543945,1 +[5*]N1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4,8.29413890838623,1 +[1*]C(=O)/C=C/N(/N=C/C[7*])S(=O)(=O)c1ccc(C)cc1,8.294988632202148,1 +[15*]C1C2CC3CC1CC(O)(C3)C2,8.3040189743042,1 +[1*]C(=O)[C@H](C[8*])C[C@@H]([8*])C(=O)O,8.304316520690918,1 +[14*]c1nnc([14*])n1N,8.30614185333252,2 +[14*]c1[nH]c(=O)c(S(=O)(=O)c2ccc([16*])cc2)c(O)c1[16*],8.308930397033691,1 +[9*]n1cc(Cl)ccc1=O,8.308930397033691,1 +[14*]c1occc1[16*],8.312861442565918,1 +[15*][C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2([15*])C,8.315157890319824,1 +[8*]CC[C@H](C)CCO,8.315157890319824,1 +[10*]N1C(=O)NC2(CCc3cc(Br)ccc32)C1=O,8.319643020629883,1 +[9*]n1c(C)csc1=O,8.32135009765625,3 +[1*]C(=O)N/N=C/c1ccc2cc([16*])ccc2c1,8.32540225982666,1 +[10*]N1Cc2c(c([16*])c3ccccc3c2[16*])C1=O,8.325841903686523,2 +[9*]n1c([14*])nc2ccc(N)cc2c1=O,8.327693939208984,1 +[15*]C1C2CC[C@H](C[C@@H]1[15*])N2C,8.329280853271484,2 +[5*]N1CC[C@@]2(C1)CN([5*])c1ccccc12,8.342379570007324,1 +[15*][C@H]1CCCC[C@H]1C,8.343233108520508,1 +[9*]n1c(=O)[nH]c2cnc3[nH]ccc3c21,8.343233108520508,1 +[9*]n1cc([16*])c2c([16*])cccc21,8.346285820007324,2 +[5*]N1Cc2cc([16*])c([16*])cc2C[C@H]1[13*],8.350330352783203,1 +[3*]O/N=C1/C(=O)N(CCC[8*])c2ccc(C)cc21,8.357626914978027,1 +[1*]C(=O)C(CCC)CCC,8.358885765075684,1 +[14*]c1nnc2n1CCS2,8.358885765075684,1 +[6*]C(=O)CC(=O)C(=O)O,8.36223316192627,2 +[5*]N([5*])[C@H]1CCCc2cccnc21,8.3692626953125,4 +[14*]c1cc([16*])c2c(=O)[nH]c(=S)[nH]c2n1,8.369730949401855,1 +[7*]C(C)C,8.3711767578125,50 +[4*]CC([4*])(C)C#N,8.374998092651367,1 +[16*]c1c(Cl)nc2ccccc2c1N=[N+]=[N-],8.382888793945312,1 +[14*]c1ncc2ncnc([14*])c2n1,8.382978439331055,2 +[15*]C1C[C@H](N=C(N)N)[C@@H]([15*])C1,8.387829780578613,1 +[4*]C(CC)CCCC,8.387829780578613,1 +[10*]N1C[C@H]2[C@@H](CS[C@]3(C(=O)Nc4cccc(Br)c43)[C@@H]2[15*])CC1=O,8.38900375366211,1 +[14*]c1nncc(/C(CC)=N\Nc2ccccc2C)n1,8.39376163482666,1 +[14*]c1nc([14*])n(C)n1,8.39514446258545,1 +[10*]N1C[C@@H]([13*])N([10*])C1=O,8.398890495300293,1 +[9*]n1c([14*])c([16*])c(=O)[nH]c1=S,8.405253410339355,1 +[14*]c1nc2c([16*])cnn2c(N)c1Br,8.406172752380371,1 +[4*]CCCCCCCC,8.407217025756836,12 +[5*]N1CC=C(c2cc3c(cn2)O[C@@H]([13*])C3)CC1,8.420459747314453,1 +CC1=CC(C)[C@H](/C=N/n2c(=O)[nH]c3c([nH]c4ccc(C)cc43)c2=O)C(C)C1,8.421772956848145,1 +[1*]C(=O)C([7*])C[8*],8.42363166809082,1 +[3*]OP(=O)(O)O[3*],8.427297592163086,2 +O=C(O)CC/C(=N\Nc1nsc2ccccc12)c1ccc(Cl)cc1,8.429144859313965,1 +[16*]c1ccc2c3c(cccc13)C(=O)OC2,8.429367065429688,1 +[7*]C1CCn2c1nc1cc([16*])c(F)cc1c2=O,8.431163787841797,1 +[13*][C@@H]1O[C@H]([13*])[C@@H](O)C1=C,8.433466911315918,1 +[4*][C@@H](C)[C@@H]([4*])C(=O)O,8.433466911315918,1 +[1*]C(=O)C(C[8*])CC(=O)C(S)C[8*],8.434771537780762,1 +[1*]C(=O)[C@@H](N)C(C)C,8.436772346496582,1 +[4*]C([8*])C(=O)O,8.441963195800781,8 +[6*]C(=O)/N=C1\SC([7*])C(=O)N1[10*],8.442255020141602,1 +[9*]n1c(=N)n([9*])c2ccccc21,8.44374771118164,5 +[15*][C@@]12C[C@H](O)[C@H](O)[C@@H]1C2,8.446855545043945,1 +[16*]c1cccc(C2=C(c3ccc4ccccc4c3)C(=O)OC2O)c1,8.44837760925293,1 +[14*]c1cn2c(C)nnc2c([14*])n1,8.450791358947754,1 +[9*]n1c([14*])nc2cnc([14*])cc21,8.450791358947754,1 +[5*]N1CC([15*])Cc2cc(C#N)ccc21,8.452178319295248,3 +[1*]C(=O)C1=C[C@@H]([15*])C[C@@H]([13*])O1,8.456452369689941,1 +[14*]c1nc2c(F)cc(F)cc2c(=O)[nH]1,8.457000732421875,1 +[4*][C@H](C)CC,8.458660761515299,3 +[16*]c1ccc(N=[N+]=[N-])c(I)c1,8.463677406311035,1 +[1*]C(=O)CCCC1=CC2=CC(=O)C([15*])(C)C(=O)C2=CO1,8.466005325317383,1 +[1*]C(=O)CCCC1=CC2=CC(=O)C([4*])(C)C(=O)C2=CO1,8.466005325317383,1 +[5*]N[C@H]1CCCc2[nH]c(=O)ccc21,8.468871116638184,1 +[1*]C(=O)/C1=C\C=C(\C(C)C)CCC2=CCC[C@](C)(OC2=O)C(=O)CC1,8.469667434692383,1 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+[15*][C@H]1[C@H]([15*])[C@@H]2C=C[C@H]1C21CC1,8.814308166503906,4 +[13*][C@H]1NC2(C(=O)Nc3ccccc32)C([15*])[C@@H]1[15*],8.815061569213867,1 +[16*]c1cc(Cl)c(C)cc1S(N)(=O)=O,8.822123527526855,1 +[16*]c1cccc(O)c1[16*],8.833187103271484,5 +[16*]c1ccnc2ccc(Cl)cc12,8.83470630645752,1 +[1*]C(=O)NNc1cc([14*])nc2c([16*])cccc12,8.843388557434082,1 +[6*]C(=O)C([6*])=O,8.844183921813965,1 +[6*]C(=O)N/N=C/c1ccc([16*])c2ccccc12,8.849489212036133,3 +[14*]c1cn(C2=NCC(=O)N3CCc4c([16*])cccc4C3=C2)cn1,8.84955883026123,1 +[10*]N1COc2cc3c(cc2C1=O)OC1CCCN1C3=O,8.854605674743652,2 +[3*]OC1=c2cnc([14*])cc2=CC(=O)C1([15*])C,8.855213165283203,1 +[3*]OC1=c2cnc([14*])cc2=CC(=O)C1([4*])C,8.855213165283203,1 +[7*]C([8*])C(C)O,8.860072135925293,1 +[14*]c1cc(O)c2cccc([16*])c2n1,8.86867618560791,1 +[16*]c1ccccc1C#C,8.86867618560791,1 +[14*]c1c([16*])c2ccccc2c(=O)n1C,8.870027542114258,1 +[16*]c1ccc2c(c1F)C[C@]1(C2)C(=O)NC(=O)N1C,8.873625755310059,1 +[16*]c1cccc2c1S(=O)(=O)c1ccccc1O2,8.880843162536621,1 +[7*]C/C(=N/NC(=N)N)c1ccccc1,8.88132381439209,1 +[5*]N1C[C@H]2CCCC[C@H]2C[C@H]1[13*],8.883056640625,2 +[9*]n1c2ccc(C)cc2c2nnc([14*])nc21,8.893686294555664,1 +[10*]N1C(=O)[C@H]2[C@@H]([13*])N3C(=O)N([10*])C(=O)[C@@]3([13*])[C@H]2C1=O,8.894888877868652,1 +[10*]N1C(=O)[C@H]2[C@@H]([13*])N3C(=O)N([10*])C(=O)[C@@]3([15*])[C@H]2C1=O,8.894888877868652,1 +[16*]c1c[nH]c2c([16*])cccc12,8.898187637329102,2 +[7*]C1[C@H]2C=C(C)C[C@]1([15*])c1ccc(=O)[nH]c1C2,8.898957252502441,1 +[7*]C([8*])C#N,8.899444580078125,12 +[7*]C1C(=O)Nc2ccc([16*])cc21,8.902953556605748,7 +[14*]c1nc2cc([N+](=O)[O-])ccc2c(=O)[nH]1,8.910443305969238,1 +[13*][C@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1[15*],8.91137409210205,1 +[3*]O[C@H]1c2cc3ccccc3cc2[C@H]2[C@@H]1CC[C@]21C(=O)C=Cc2ccc([16*])cc21,8.91137409210205,1 +[16*]c1cc2c(C)[nH]c(=O)c([16*])c2cc1[16*],8.915447235107422,2 +[7*]C1C(=O)NC(=O)NC1=O,8.916034698486328,1 +[9*]n1c([14*])nc2cccc(F)c2c1=O,8.918662071228027,1 +[13*]C1Cc2c([nH]c3ccccc23)CN1,8.922438621520996,1 +[4*]CCC(=O)NNC([6*])=O,8.922438621520996,1 +[3*]O/N=C/c1c([14*])nc2occn12,8.923505783081055,1 +[5*]N1CCC1([13*])[13*],8.924474716186523,1 +[5*]N1C[C@H](S(=O)(=O)c2ccc([16*])cc2Cl)C[C@H]1[13*],8.924474716186523,1 +[1*]C(=O)CN1C(=O)CC([13*])Sc2ccccc21,8.929315567016602,1 +[14*]c1nnc(S)n1/N=C/c1ccc(Br)cc1,8.930402755737305,1 +[9*]n1c2c(c3cc(S(=O)(=O)c4ccccc4)ccc31)CN(C)CC2,8.940539360046387,1 +[5*]N1CCC2([15*])c3cc([16*])ccc3CC1C2C,8.95028018951416,1 +[13*]C1NC(=S)NC(=O)C1[15*],8.953505516052246,1 +[16*]c1c2c(nc3[nH]c(=O)[nH]c(=O)c13)-c1ccccc1C2=O,8.953639030456543,1 +[13*][C@@H]1CCCN1C,8.955276489257812,3 +[7*]CC([7*])CCC,8.956122398376465,1 +[14*]c1cncn1C,8.962023735046387,16 +[5*]NS(=O)(=O)N([5*])[5*],8.9723539352417,2 +[9*]n1c([14*])nc2c([16*])cccc21,8.9735476175944,6 +[1*]C(=O)C([7*])CCP(=O)(O)O,8.976734161376953,1 +[5*]N1CCC(N=[N+]=[N-])CC1,8.977958679199219,1 +[1*]C(=O)CCCCCC([6*])=O,8.978445053100586,1 +[16*]c1cnn2c1CCCC2,8.980622291564941,1 +[5*]N1[C@@H]2CC[C@H]1C[C@@H](O)C2,8.980622291564941,1 +[10*]N1C[C@@H](C)[C@@H]([13*])OCc2cnnn2CCCC1=O,8.99187183380127,1 +[15*]C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2,8.994932174682617,1 +[9*]n1cc([16*])c2cc([16*])ccc21,8.996561686197916,3 +[7*]C1Cc2cccc(O)c2C1=O,8.999845504760742,1 +[15*][C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1,9.001901626586914,2 +[14*]c1ncnc2ccc(Cl)nc12,9.00631046295166,1 +[16*]c1cccc(C#Cc2ccccc2[16*])c1,9.00631046295166,1 +[9*]n1cncc1C,9.007452011108398,2 +[16*]c1ccc2cc3n(c2c1)CCCNC3=O,9.010323524475098,1 +[9*]n1c(N)c([16*])c(=O)n(C)c1=O,9.013914108276367,2 +[5*]N1c2ccccc2NC(=O)CC1C,9.014070510864258,1 +[5*]N1C[C@]2([15*])CC[C@H]([15*])[C@]34C1[C@H]([C@H]([15*])[C@H]23)[C@]1([15*])[C@H]2[C@@H]([15*])[C@H](C[C@H]24)[C@@H]([15*])[C@@H]1O,9.014602661132812,1 +[15*][C@@H]1C[C@H]([15*])[C@@H](O)[C@H]1O,9.015109062194824,2 +[15*]C1CCCC(C)C1C,9.018540382385254,1 +[9*]n1c(=S)[nH]c2ccccc2c1=O,9.018540382385254,1 +[1*]C(=O)CC1C(C([1*])=O)=C(N)Oc2cc(C)c([16*])c(C)c21,9.022156715393066,1 +[4*]C[C@@H]([4*])C[8*],9.022759246826173,5 +[11*]SC1=C(O)CC([15*])CC1=O,9.024273554484049,3 +[16*]c1ccc(S(=O)(=O)c2c([16*])cn3ccccc23)cc1,9.024563789367676,1 +[1*]C(=O)C1=C(C)NC(S[11*])=C(C#N)C1[15*],9.025885581970215,1 +[16*]c1cc(F)c(O)c([N+](=O)[O-])c1,9.027003288269043,1 +[8*][C@H](O)P(=O)(O)CC[C@H](N)C(=O)O,9.027003288269043,1 +[3*]O/N=C(\C)c1ccc(S(C)=O)cc1,9.030232429504395,1 +[6*]C(=O)CCC[8*],9.030364990234375,3 +[16*]c1ccc(Cl)cc1O,9.030898094177246,1 +[5*]N1CCC2(CC1)OCCO2,9.032735824584961,6 +[10*]N1CC(C)(C)N(C)C1=O,9.038981437683105,1 +[14*]c1ccc(C#Cc2ccnnc2)cn1,9.038981437683105,1 +[3*]OC1=C(C)C2(OCCO2)C(=O)C2=C1N1C[C@@H]3N[C@@H]3[C@]1([13*])[C@@H]2[15*],9.040281295776367,1 +[3*]OC1=C(C)C2(OCCO2)C(=O)C2=C1N1C[C@@H]3N[C@@H]3[C@]1([15*])[C@@H]2[15*],9.040281295776367,1 +[13*]C1OC([13*])C([15*])C([15*])C1[15*],9.04331111907959,2 +[16*]c1ccc(C)c(Br)c1,9.043804168701172,2 +[16*]c1c[nH]c2c([N+](=O)[O-])cccc12,9.047852516174316,1 +[4*][C@H]([8*])C(=O)O,9.051556587219238,1 +[8*]CN(N)C=S,9.052165031433105,1 +[14*]c1ccc2nc([14*])c3c(C)nc([14*])n3c2n1,9.052194595336914,1 +[16*]c1c(N)n(C)c(=O)n(C)c1=O,9.05322036743164,5 +[14*]c1ccc(/C=C/n2ccnc2)s1,9.056941032409668,1 +[6*]C(=O)/N=c1\[nH]c2cc([16*])ccc2n1[9*],9.056941032409668,1 +CN(CC(=O)O)NC(=O)[C@@H](N)CCN,9.065581321716309,1 +[14*]c1ccc2ncnc([14*])c2n1,9.066110610961914,2 +C=C1C(=O)OC2C(=O)[C@H](C)CCC/C(C)=C/CC[C@@]3(C)O[C@@H]3C[C@@H]12,9.069624900817871,1 +[3*]ONC(C)(C)C,9.070271492004395,2 +NC(=O)N/N=C/c1c[nH]c2ccccc12,9.07070255279541,1 +[14*]c1coc(C2CSc3c([16*])c([16*])cc(=O)n32)n1,9.070916175842285,1 +[9*]n1c2ccccc2c2nc3ccccc3nc21,9.07175350189209,2 +[14*]c1nc2c(c(=O)[nH]1)CCC2,9.071789741516113,2 +[9*]n1c(=O)/c(=C\c2ccccc2F)[nH]c(=O)/c1=C\c1ccccc1[16*],9.07913875579834,1 +[13*][C@H]1CC(C)C(=O)O1,9.082476615905762,1 +[3*]O/C=C1/C(=O)O[C@H]2c3ccccc3C[C@@H]12,9.082476615905762,1 +[4*]C[C@H]1c2c([16*])c([16*])c(C)c([16*])c2C[C@H]2[C@@H]([13*])N([5*])[C@@H]([13*])C(=O)N12,9.08737850189209,1 +[16*]c1ccc(Br)cc1C,9.08968448638916,1 +[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc([16*])cc2C[C@@]3([15*])[C@H]1C5,9.090516090393066,1 +[5*]N1C(N)=NC(N)=NC1(C)C,9.092198944091797,5 +[13*]C1CN(C)C(=S)c2cccnc2O1,9.094088554382324,1 +[14*]c1nc2ccc(C)cc2cc1C1C(CC#N)=C(N)Oc2c1c(=O)oc1ccc(C)cc21,9.102889060974121,1 +N#Cc1ccc2oc3ccc(C#N)cc3c(=O)c2c1,9.103353500366211,1 +[16*]c1c2ccoc2cc2oc(=O)ccc12,9.10398006439209,2 +[14*]c1nc2ccccc2cc1C1C(CC#N)=C(N)Oc2c1c(=O)oc1ccccc21,9.104063987731934,2 +[16*]c1ccc(C2=C(c3ccccc3)CCc3cc([16*])ccc32)cc1,9.10874080657959,1 +[9*]n1c(=S)[nH]c2cc([16*])c([16*])cc2c1=O,9.113011360168457,1 +[16*]c1conc1C,9.12873363494873,1 +[5*]NC(=S)NC,9.13052749633789,1 +[4*]C([8*])([8*])[8*],9.131361961364746,1 +[16*]c1cnc2c(C)c([16*])ccc2c1[16*],9.136536598205566,1 +[1*]C(=O)CC(N)C[8*],9.148371696472168,1 +[15*][C@@H]1Cc2c([16*])cccc2C[C@@H]1[15*],9.150308609008789,1 +[16*]c1cc2ccccc2oc1=O,9.155068079630533,6 +[16*]c1cc2nc(N)nc(N)c2cc1Cl,9.157428741455078,1 +[9*]n1c([14*])nc2cc(C)c(C)cc21,9.157428741455078,1 +[15*][C@@H]1Cc2ccccc2[C@@H](c2ccccc2)C1,9.163909912109375,1 +[16*]c1ccc([16*])c([16*])c1[16*],9.16696058000837,7 +[9*]n1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccccc21,9.167023658752441,1 +[16*]c1cc([16*])c([16*])c(O)c1,9.171117782592773,4 +[8*]CCCC([8*])C,9.17569637298584,2 +[5*]N1c2cnccc2Sc2cccnc21,9.17634105682373,1 +[3*]O/C(O)=C1\C(C[4*])=NC(C)=C(C#N)C1[15*],9.179944038391113,1 +[13*][C@@H]1Cc2c([nH]c3ccccc23)[C@H](C)N1,9.184170722961426,1 +[6*]C(=O)NNC(=O)[C@@H](N)CCC(N)=O,9.184170722961426,1 +[5*]N1CC([15*])C2CCCCC2C1,9.187690734863281,1 +[4*]CCCCC(=O)n1c2ccccc2c2ccccc21,9.187960624694824,1 +[16*]c1ccccc1[N+](=O)[O-],9.190163352272727,22 +[7*]C1N=C(C)N([10*])C1=O,9.19202709197998,1 +[7*]C1Oc2cc([16*])ccc2C1=O,9.194271087646484,1 +[5*]N1[C@H]([13*])CC[C@@H]1[13*],9.202940940856934,1 +[13*]C1NC(=S)NC(c2ccc(C)cc2)=C1CCC(=O)O,9.205626487731934,1 +[7*]CC(=O)CC(=O)C(=O)O,9.215655326843262,1 +[15*][C@@H]1C/C(=N\NS(=O)(=O)c2ccc(C)cc2)C[C@]2(C)C1CC[C@@]13C[C@@H](CC[C@H]12)C(=C)[C@H]3O,9.225180625915527,1 +[7*]C1CCC([15*])CC1,9.234755516052246,1 +[7*]C1c2ccccc2CCc2ccccc21,9.234755516052246,1 +[13*]C1OC([13*])C(O)C(O)C1O,9.24744110107422,5 +[4*]C(CC)CC,9.248208618164062,5 +[16*]c1ccc2oc3c([16*])c4ccccc4[n+](C)c3c2c1,9.251317024230957,2 +[13*]C1CC(=O)Nc2ccccc2S1,9.251877784729004,1 +[7*]C([8*])CC,9.254006703694662,3 +[16*]c1ccc(Br)c(C)c1,9.25681209564209,1 +[9*]n1nnc2cc([14*])ncc21,9.258085250854492,1 +[9*]n1c([14*])nc2sc3c(c2c1=O)CCCC3,9.260030746459961,2 +[16*]c1cc2c(cc1[16*])n(C)c(=O)c(=O)n2C,9.26151180267334,1 +[9*]n1c([14*])nc2nc3ccccc3nc21,9.264666557312012,2 +[1*]C(=O)/C(C[8*])=N/O,9.265732765197754,1 +[8*]CCCCCCCCP(=O)(O)O,9.269270896911621,1 +[9*]n1c(=O)[nH]c(=O)c2c[nH]cc21,9.269270896911621,1 +[14*]c1cc2c(s1)CS(=O)(=O)C2,9.275582313537598,1 +[8*]C(C)CC,9.277376810709635,9 +[9*]n1nc2c3cnn([9*])c3nc(N)n2c1=O,9.279985427856445,1 +[14*]c1onc2c1CCCC2,9.28093433380127,1 +[13*]C1S/C(=N\N=C\c2c([14*])[nH]c3ccccc23)NC1=O,9.282188415527344,1 +[5*]NC(N)=NCC[8*],9.282898902893066,1 +[14*]c1nc2n(n1)C(c1ccc(C)cc1)C=C(c1ccccc1)N2,9.287142753601074,1 +[16*]c1ccc(/N=N/c2ccccc2)cc1,9.29321575164795,1 +[8*]CCCO,9.298143240121695,13 +[16*]c1ccc(C)c2c1CCC2,9.300493240356445,1 +[12*]S(=O)(=O)c1cc([16*])cc2c1CCC2,9.304503440856934,1 +[7*]C1Cc2cc3c(cc2C1=O)OCO3,9.305322647094727,1 +[1*]C(=O)C1CCc2nc([14*])ccc21,9.305525779724121,1 +[16*]c1ccc2c(c1)CCOC2=O,9.305525779724121,1 +[5*]N1CCN2C[C@@H]([13*])OC[C@@H]2C1,9.305525779724121,1 +[5*]N/C=C(/C#N)c1ccsc1,9.309901237487793,1 +[14*]c1nc2ccccn2c(=O)c1[16*],9.31533145904541,1 +[14*]c1cc(=O)c2ccccc2o1,9.31895923614502,1 +[13*]C1Cc2ccccc2N=C(C)N1C,9.319340705871582,1 +[8*]CC(=O)N/N=C/c1ccco1,9.329022407531738,1 +[15*]C1CCCC([15*])C1,9.329148610432943,3 +[8*]C([8*])(O)C(=O)NNc1cc(Cl)ccc1Cl,9.33625602722168,1 +[9*]n1c(=O)c([16*])cc2c([16*])cccc21,9.342556953430176,2 +[1*]C(=O)C([8*])C([8*])CC([6*])=O,9.351981163024902,1 +[5*]N1C2CCC1CC2,9.352084159851074,1 +[4*]CCCC[C@H]([4*])C(=O)O,9.356566429138184,1 +[6*]C(=O)/C=C/N(C)C,9.357943534851074,1 +[1*]C(=O)CCCC(=O)O,9.359379768371582,4 +[4*]CC(=O)[C@@H]([4*])CC(=O)O,9.362768173217773,4 +[10*]N1OC([13*])([13*])C1=O,9.368021965026855,1 +[8*]CN1C(=O)COc2cc(S([12*])(=O)=O)c(C)cc21,9.36877727508545,1 +[13*]C1CCC([13*])O1,9.370445251464844,1 +[9*]n1c(C)nnc1C,9.370445251464844,1 +[1*]C(=O)C(=O)N/N=C/c1cc(C)n([9*])c1C,9.3723726272583,1 +[8*]CCCCCC[C@@H](O)C[C@@](O)(C(=O)O)[C@H](O)C(=O)O,9.377828598022461,1 +[7*]C(C[8*])C(=O)O,9.379651069641113,1 +[1*]C(=O)C1=C(C)N([5*])C2=C(C#N)C[C@]([15*])(O)C(=O)N2C1[13*],9.384511947631836,1 +[10*]N1C[C@@H]2C=CC[C@@H]([15*])[C@H]2C1=O,9.385723114013672,1 +[7*]C(C)Br,9.388945579528809,1 +[7*]CCC(C)(C)C[7*],9.388945579528809,1 +[5*]N1Cc2ccc(N)cc2C[C@@H]1[13*],9.38988208770752,1 +[16*]c1ccc2nc(C)cc(N)c2c1,9.392281532287598,2 +[5*]N1CC[C@]23CCCC[C@@H]2[C@@H](Cc2ccc(O)cc23)C1,9.395878791809082,1 +[16*]c1c(Cl)ccc(Cl)c1C(=C)n1ccnc1,9.395903587341309,1 +[5*]N1c2nccc[n+]2C[C@]1([13*])O,9.396744728088379,2 +[7*]CC[8*],9.40154292665679,29 +[15*]C1C(=O)[C@@]2([15*])C[C@H](C[C@@H]3C(C)(C)[C@@H]([15*])C[C@]3([15*])C2=O)C1(C)C,9.404372215270996,1 +[5*]N1C[C@@H]2C[C@]23C1=CC(=O)c1[nH]c([14*])cc13,9.405457496643066,1 +[16*]c1c(C)[nH]c(=O)c(C#N)c1[16*],9.413195610046387,1 +[4*]CC(=O)N1N=C(c2cc3ccccc3oc2=O)C[C@@H]1[13*],9.417891502380371,1 +[9*]n1c([14*])nc2c([nH]c3ccccc32)c1=O,9.418705940246582,4 +[7*]C(C)CC[C@@H](O)C(C)(C)O,9.41974925994873,1 +[4*][C@]1([15*])C[C@H]1C=C,9.427831649780273,3 +[14*]c1noc(=O)[nH]1,9.430366516113281,5 +[6*]C(=O)Nn1c([14*])nc2ccccc2c1=O,9.443154335021973,1 +[9*]n1cnc2c([14*])nc(C#Cc3ccccc3)nc21,9.444692611694336,1 +[14*]c1sc2c(c1[16*])CCCC2,9.446027755737305,6 +[16*]c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,9.464138984680176,1 +[16*]c1ccc2[nH]c3c(c2c1)CCN1OCSC[C@@H](N)[C@@H]31,9.465533256530762,1 +[5*]N1CCC[C@]2(CCC(=O)N2[10*])[C@@H]1[13*],9.467244148254395,1 +[1*]C(=O)C1=C(C)N([10*])C(=O)N(C)C1[13*],9.478272438049316,1 +[7*]C1Cc2ccc3c(c2C1=O)CCCC3,9.48482608795166,1 +[1*]C(=O)[C@@H]([4*])C(C)(C)O,9.486266136169434,1 +[14*]c1nc([14*])n2ncc([16*])c2n1,9.486699785505023,7 +[5*]N1CCN([5*])[C@@H](C)C1,9.487315586635045,7 +Cc1[nH]c2ccccc2c1/C=N/Nc1nc2ccccc2[nH]1,9.487773895263672,1 +[9*]n1nccc1C,9.491045951843262,1 +[4*]CC(=O)N/N=C1/C(=O)Nc2ccc([16*])cc21,9.494343757629395,1 +[16*]c1ccc(S(=O)(=O)c2ccccc2)cc1,9.495063781738281,1 +[16*]c1ccc2c3c(cccc13)C(=O)N2,9.495063781738281,1 +[5*]N([5*])CSC,9.495063781738281,1 +[14*]c1cc(N)c2ccccc2[n+]1C,9.50175952911377,1 +[16*]c1c([16*])c2cccnc2n(C)c1=O,9.503364562988281,1 +C1=NCC2(CC3(Cc4ccccc4C3)C2)N1,9.507282257080078,1 +[7*]C[C@@H](O)C[C@@H](O)CC(=O)O,9.514512062072754,1 +[14*]c1nc2sccn2c1[14*],9.518505096435547,2 +[14*]c1cc2c([nH]c3ccc(O)cc32)c([14*])n1,9.532500267028809,1 +[13*]C1(O)CN(C)C2CCCCC2O1,9.538580894470215,1 +[16*]c1ccc2c(=O)c3ccccc3oc2c1,9.542614936828613,2 +[8*]CCCC(F)(F)F,9.548307418823242,1 +[9*]n1c(=O)c2[nH]c(Cl)nc2n([9*])c1=O,9.548307418823242,1 +[1*]C(=O)C1=NOC2(CCN([5*])C2)C1,9.553394317626953,1 +[3*]OC=C,9.553781509399414,1 +[4*]C(C)C1=NCCN1,9.553781509399414,1 +[8*]C(N)(CO)CO,9.557093620300293,1 +[4*]CCCCO,9.558515548706055,4 +[8*]CC(=O)N1CCCCO1,9.562748908996582,1 +[9*]n1c([14*])c([16*])c2cc(Cl)ccc2c1=O,9.572829246520996,1 +[9*]n1nc([14*])cc1S(C)(=O)=O,9.572829246520996,1 +[5*][N+]12CCC(CC1)C([15*])C2,9.574206352233887,1 +[5*]N1CNS(=O)(=O)c2cc([16*])ccc21,9.580744743347168,1 +[14*]c1cc(O)c2c(n1)-c1cc([16*])ccc1SC2,9.589460372924805,1 +[10*]N1CC=C(CCC(=O)NO)C1=O,9.59040641784668,2 +[15*]C12CC3CC(C)(C1)CC(C)(C3)C2,9.591537475585938,3 +[3*]O/N=C1\CC([13*])NC([13*])C1[15*],9.59208869934082,1 +[6*]C(=O)C([7*])C,9.59359614054362,3 +[15*]C1CC(=O)C2=C(C1)N=C(C)C([15*])C2[15*],9.595213890075684,1 +[9*]n1c(=O)[nH]c2ccccc2c1=O,9.597482045491537,3 +[14*]c1cc(=O)cc([14*])o1,9.598648071289062,1 +[16*]c1cccc2c1Sc1ccccc1C2,9.598648071289062,1 +[6*]C(=O)NN,9.601531346638998,3 +[13*]C1(O)Oc2c(c(=O)oc3ccc(F)cc23)C(c2ccc(O)cc2)C1[15*],9.603626251220703,1 +[16*]c1ccc2c(c1)-c1cccc(c1)[C@@H](N1CCC(c3c(Br)ccc(Cl)c3F)=CC1=O)CCC[C@@H](C)C(=O)N2,9.611763000488281,1 +[3*]OCOC,9.616570472717285,1 +[10*]N1CC([15*])([15*])CC1=O,9.623801231384277,1 +[7*]CC(=O)O,9.627490361531576,24 +[1*]C(=O)C[7*],9.628285660282257,155 +[8*]CCCCCCC[8*],9.635382652282715,1 +[9*]n1ncc2ccccc2c1=O,9.635382652282715,1 +[14*]c1nccc2c3ccccc3n(C)c12,9.63632869720459,1 +[9*]n1ncc(C#N)c1/N=C/N(C)C,9.645236015319824,1 +[7*]C(F)C(=O)O,9.64869213104248,1 +[14*]c1cn2c([14*])c([14*])nc2cn1,9.649628639221191,4 +[5*]N1C[C@H]([15*])[C@]([15*])(O)C1,9.651078224182129,1 +[14*]c1nccc2c(C)c3c(cc12)c1cc([16*])ccc1n3C,9.652180671691895,1 +[10*]N1C[C@H]([13*])N([10*])C(=O)C1=O,9.653739929199219,2 +[14*]c1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)s1,9.661235809326172,1 +[1*]C(=O)C1=C(C)n2c(nc3ccccc32)NC1[13*],9.664156913757324,1 +[15*]C1(N(O)C=O)CCOCC1,9.664769172668457,1 +[16*]c1cnc(C)cc1C,9.664769172668457,1 +[14*]c1csc(N/N=C/c2ccc(F)c(F)c2)n1,9.672322273254395,1 +[1*]C(=O)C1=Cc2ccccc2OC1([13*])[13*],9.675496101379395,2 +[1*]C(=O)C1=Cc2ccccc2OC1([4*])[13*],9.675496101379395,2 +[14*]c1oc([14*])c(C)c(=O)c1C,9.67859172821045,1 +[15*][C@H]1C(C)=C[C@@]2(C)[C@@H]1[C@@]2([15*])C,9.67859172821045,1 +[1*]C(=O)C(=O)C[8*],9.685973167419434,1 +[9*]n1cnc2c(=O)n(C)c(=O)n(C)c21,9.694217681884766,2 +[5*]N1C[C@@H]2C[C@]23C1=CC(=O)c1[nH]c([14*])nc13,9.69533634185791,1 +[5*]NC=C1C(=O)CC([15*])CC1=O,9.700321197509766,2 +[4*]CCCCC[4*],9.700629601111778,13 +[13*][C@@H]1CC2=C(C(=O)O1)[C@H]([15*])C(C#N)=C(N)O2,9.705536842346191,1 +[5*]N1CC2CC(C1)N2[5*],9.706536293029785,1 +[12*]S(=O)(=O)c1cccc2c(Cl)cccc12,9.70825481414795,1 +[16*]c1ccc2nc3n(c(=O)c2c1)CCCC3,9.72171401977539,1 +[1*]C(=O)C1=C(c2ccccc2)NC(=O)NC1[13*],9.724308967590332,1 +[4*][C@@H](C[8*])[C@@H]([8*])C[8*],9.726117134094238,1 +[16*]c1cccc(C#C)c1,9.737712860107422,2 +[4*]CC1=C[C@H]2[C@H]3OC4([13*])O[C@@]2([C@H](C)C[C@@]3(C(=C)C)O4)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1,9.740338325500488,1 +[5*]N1CCC2(CCC([15*])C(=O)C2[15*])CC1,9.744914054870605,1 +[15*][C@H]1[C@H]([15*])[C@@]2(C)[C@@H]([15*])C[C@@H]3[C@@H](O)[C@]2(OC3(C)C)[C@@](C)(O)[C@H]1[15*],9.747002601623535,1 +[9*]n1c(C)nc2c(F)cc([16*])cc21,9.750777244567871,1 +[13*][C@H]1O[C@H]([13*])[C@@H](O)C(O)[C@@H]1O,9.751663970947266,5 +[13*][C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12,9.75373363494873,1 +[8*]CCS(=O)(=O)CC(=O)O,9.75373363494873,1 +[8*]C[C@H](N)C(=O)NNS(=O)(=O)c1ccc(C#N)cc1,9.758849143981934,1 +[8*]CCC(N)P(=O)(O)C(O)CC[8*],9.769010543823242,1 +[16*]c1cccc(S(=O)(=O)c2cc(C)c3oc4c(c3c2)CNCC4)c1,9.77993106842041,1 +[15*]C12CC3CC(C1)CC([15*])(C3)C2,9.781494140625,4 +[4*]CCCCCCCCC[4*],9.782155990600586,2 +[16*]c1c(C)ccc2ccccc12,9.784741401672363,1 +Fc1ccccc1C1=NCc2cccn2-c2ccc(Cl)cc21,9.790512084960938,1 +[14*]c1nc([14*])c(C)c(C)n1,9.793959617614746,2 +[13*][C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H]([15*])C[C@@H]([15*])[C@]3(C)CC[C@H]2C(=O)O1,9.800126393636068,3 +[7*]CC1=C(C(=O)O)N2C(=O)C([7*])C2S(=O)(=O)C1,9.80042839050293,1 +[5*]NC1=NC(=O)C([13*])([13*])S1,9.805573463439941,1 +[16*]c1cccc(C#Cc2ccc(Cl)cc2)c1,9.810070991516113,1 +[16*]c1cccc(C#Cc2ccncc2)c1,9.810070991516113,1 +[9*]n1cc([16*])c(=O)c2cc([N+](=O)[O-])c([14*])nc21,9.810206413269043,1 +[14*]c1nc2cc3c(cc2cc1[16*])CCC3,9.811663627624512,1 +[15*][C@H]1[C@@H]2[C@@H]([15*])[C@@]3(OC2(C)C)[C@@]([15*])([C@@H]([15*])CC[C@]3(C)O)[C@H]1[15*],9.812382698059082,1 +[9*]n1cnc([N+](=O)[O-])c1,9.82172966003418,4 +[16*]c1cc([16*])c(F)c(F)c1,9.822111129760742,2 +[14*]c1c2nc(C)cc([16*])c2nn1C,9.830435752868652,1 +[5*]N([5*])C(=S)n1ccnc1,9.83159351348877,1 +[9*]n1c(=S)[nH]c2c(sc(=S)n2[9*])c1=O,9.83401107788086,1 +[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*],9.837894439697266,10 +[16*]c1c(/N=C/C2C(=O)CCCC2=O)sc(C)c1C,9.842362403869629,1 +[9*]n1c(=O)/c(=C/c2ccccc2)s/c1=C1/SC(=S)N([10*])C1=O,9.843450546264648,1 +[9*]n1cc([16*])c(=O)[nH]c1=O,9.851552963256836,2 +[8*]CCC([NH])=S,9.851879119873047,1 +CC(=O)C1=CC[N+](C)(C)CC1,9.853752136230469,1 +[12*]S(=O)(=O)c1ccc([16*])c(Cl)c1Cl,9.858077049255371,1 +[15*]C12CC(C1)C2,9.858077049255371,1 +[15*]C1C2Oc3ccc([16*])cc3C12,9.86406135559082,1 +[16*]c1ccnc2c1CCC(=O)N2,9.86406135559082,1 +[15*]C12CC3CC(F)(CC(C1)c1ccccc13)C2,9.864391326904297,2 +[10*]N1C(=O)[C@]23CCC(C)(C)C[C@H]2[C@]12C(=O)C=C1[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]1(C)[C@]2(C)CC3,9.872224807739258,1 +[7*]C(C#N)C(N)=O,9.877653121948242,2 +[10*]N1C(=O)c2cc([N+](=O)[O-])ccc2C1c1ccccc1,9.882513999938965,1 +[9*]n1c2ccccc2c2ccccc21,9.886188507080078,4 +[6*]C(=O)Nn1cc([16*])c2ccccc2c1=O,9.894640922546387,1 +[14*]c1cc2c(o1)c1ccccc1n2C,9.901829719543457,1 +[15*][C@@H]1C(=O)N2C(C(=O)O)=C(CN=[N+]=[N-])CS[C@H]12,9.902045249938965,1 +[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2C2=C(CCC(=O)N2[10*])C[C@@]3(O)[C@H]1C5,9.904294967651367,1 +[9*]n1nc(C)c2c(C)onc2c1=O,9.904318809509277,1 +[14*]c1nc2ccccc2nc1-[n+]1cc(C)cc(C)c1,9.907055854797363,1 +[14*]c1cc2ccc(O)cc2o1,9.907567024230957,2 +[5*]N1C(N)=C(C(N)=O)C([15*])C2=C1CCCC2=O,9.91163158416748,1 +[16*]c1cc(O)c2c(c1)CC(C)(C)[C@@H]1CCC(C)=C[C@@H]21,9.913321495056152,1 +[9*]n1nc2n([9*])c(=O)c3sccc3n2c1=O,9.915270805358887,2 +[9*]n1cnc2c(N)nc3ccccc3c21,9.9163236618042,1 +[16*]c1ccc(F)c2c([16*])c[nH]c12,9.924384117126465,1 +[15*][C@@H]1[C@H](c2cc([16*])c([16*])c([16*])c2)c2cc3c(cc2C2=NOC[C@H]21)OCO3,9.931544303894043,1 +C/C(=N\N=C(N)N)c1cccc(C(=N)N)c1,9.938124656677246,1 +[6*]C(=O)C1=CC[C@@H]([15*])[C@@]2(S1)C(=O)Nc1cccc(Br)c12,9.938453674316406,1 +[16*]c1ccc2c(N)ncc(F)c2c1,9.939482688903809,1 +[5*]N[C@H]1C(=O)N(C)Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)CC(O)Cc2c(C)cc1cc2C,9.939482688903809,1 +[16*]c1c(O)cccc1F,9.949138641357422,1 +[9*]n1c(=O)nc([14*])c2cc(Cl)c([14*])nc21,9.949138641357422,1 +[15*][C@]1(C)CCC[C@@]2(C)C3CC[C@@]4(C)C[C@]3(CCC21)CC4=O,9.951273918151855,1 +[14*]c1ncnc2c([16*])c([16*])c([16*])cc12,9.953222274780273,1 +[1*]C(=O)C([8*])(O)C[7*],9.955872535705566,1 +[14*]c1cc2c(c(=O)o1)C(=O)[C@@H](O)[C@H](C)O2,9.958415985107422,1 +[4*]CC(=O)NNC(=O)C[8*],9.959092140197754,1 +[7*]C1NC(=O)NC1=O,9.961804072062174,12 +[9*]n1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1CC,9.965278625488281,1 +[1*]C(=O)C([4*])CCCCN,9.96804141998291,1 +[5*]N1C[C@H]2CCCN([5*])[C@H]2C1,9.968148549397787,3 +[16*]c1ccc(O)cc1[16*],9.96829096476237,6 +[7*]C1N=C2SCCCN2C1=O,9.973906517028809,1 +[16*]c1ccc2c(c1)CS(=O)(=O)N2,9.97700023651123,1 +[5*]N1CCc2c(c(=O)oc3c(C)c([16*])ccc23)C1,9.97700023651123,1 +[4*]CCC[18F],9.97967529296875,1 +[16*]c1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)cc1,9.983469009399414,1 +[5*]N1C[C@@H](C)[C@H]([13*])Oc2cc(C#Cc3ccncc3)ccc2S1(=O)=O,9.98723030090332,1 +[15*][C@@H]1[C@@H]([15*])[C@@H](O)C[C@H]1O,9.989940643310547,3 +[14*]c1oc2c(ccc3ccccc32)c(=O)c1O,9.995064735412598,1 +[14*]c1oc2ccc3c(C)cc(=O)oc3c2c1[16*],10.003663063049316,1 +[1*]C(=O)N/N=C(\C)c1ccccc1,10.008190155029297,1 +[14*]c1nc2nc(N)nc(N)c2nc1[14*],10.013541221618652,1 +[16*]c1cc2c([16*])ccnn2c1,10.017155647277832,1 +[15*][C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,10.02091121673584,2 +[10*]N1C(=O)[C@@H]2C(c3c(Cl)cccc3Cl)=NO[C@@H]2C1=O,10.023476600646973,1 +[10*]N1C(=O)[C@H]2C(c3c(Cl)cccc3Cl)=NO[C@H]2C1=O,10.023476600646973,1 +[9*]n1c([14*])cc([16*])c1[14*],10.028796195983887,1 +[5*]N1CC[C@@H]2OCc3cnnn3[C@@H]2C1,10.045302391052246,1 +[9*]n1ncc(Cl)c1[14*],10.045302391052246,1 +[16*]c1ccc2c(c1)C(=O)N1CCNCC1CO2,10.04588508605957,1 +[4*]CCC[7*],10.047735214233398,2 +[3*]ON=C(c1ccccc1C)c1ccccc1C,10.055662155151367,1 +[16*]c1cc(=O)oc2ccc(Br)cc12,10.059412956237793,1 +[16*]c1cc([16*])c(N)c([16*])c1[16*],10.061388969421387,1 +[9*]n1c([14*])c(/C=N/NC(N)=O)c2ccccc21,10.067635536193848,1 +[16*]c1ccc2cc[nH]c2c1,10.068029403686523,2 +[15*][C@]12CCC(C)(C)C[C@H]1C1=CC(=O)C3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2,10.069219589233398,1 +[14*]c1cc2cc(C(=N)N)ccc2o1,10.073677062988281,1 +[14*]c1cc2ccc(C(=N)N)cc2[nH]1,10.073677062988281,1 +[16*]c1cc(Cl)cc([16*])c1[16*],10.074151992797852,2 +[13*][C@H]1OP(=O)(OC)C[C@@H](O)[C@H]1O,10.07480525970459,1 +[7*]C1Cc2cc(O)ccc2C1=O,10.075098991394043,1 +[14*]c1cn2c(ccc3c([16*])cc([14*])nc32)n1,10.0769681930542,1 +[15*][C@@H]1C[C@H]2C[C@H]3C[C@@H](C1)C3(C)C2,10.077731132507324,1 +[5*]N1[C@@H]2COC[C@H]1C[C@@H]([15*])C2,10.077731132507324,1 +[16*]c1cc([16*])c2c(c1[16*])C[C@H](C)N[C@H]2C,10.079031944274902,1 +[16*]c1ccc([16*])c2c([16*])cc(C)cc12,10.079031944274902,1 +[16*]c1cc2c(=O)n3c(nc2cc1C)CCC3,10.079388618469238,1 +[15*]C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2,10.079724311828613,1 +[10*]N1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ncccc4c3C[C@@H]2C1=O,10.081793785095215,1 +[14*]c1nc(N)c2cnn(C)c2n1,10.089221954345703,1 +[5*]N1CC[C@@H]2OCc3cccc(c3)Oc3cc(ccc3[16*])CCC(=O)N[C@@H]2C1,10.089221954345703,1 +[4*]C(C[8*])C(=O)C(N)=O,10.090566635131836,2 +[5*]N1C[C@H]2[C@@H]([C@H]1[13*])C2(C)C,10.090566635131836,2 +[10*]N1C(=O)N(C)[C@H]([13*])C2=C1CCCC2=O,10.0914945602417,1 +[5*]N1CCC2=C(C1)c1c(O)cc([16*])cc1OC2(C)C,10.096412658691406,1 +C=C(c1ccccc1)[C@@]12CC[C@H](N)[C@@H]1CC(CCCCCC)=C2c1ccccc1,10.096419334411621,1 +[14*]c1oc2ccc([16*])cc2c1Cl,10.10092830657959,1 +[4*]C1([15*])CCN(C)CC1,10.10152530670166,1 +[15*][C@@]1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,10.10300350189209,1 +[6*]C(=O)NNC(N)=S,10.106437683105469,1 +[14*]c1cc(=O)c2cccc([16*])c2o1,10.123294830322266,2 +[16*]c1ccc([16*])c2c1sc1ccccc12,10.123294830322266,2 +[9*]n1cnc2c([14*])nc(N)nc21,10.12415885925293,6 +[16*]c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3C)C(=O)C12C,10.12690258026123,1 +[4*]CC[C@H]([4*])C(=O)O,10.12868881225586,4 +[13*][C@H]1[C@@H](S(=O)(=O)C=C)C[C@]2([13*])CCC(=O)N12,10.132174491882324,1 +[13*][C@H]1[C@@H](S(=O)(=O)C=C)C[C@]2([15*])CCC(=O)N12,10.132174491882324,1 +[4*]CC1=CC(C)(C)Nc2ccc([16*])cc21,10.134066581726074,1 +[14*]c1nc2cnccc2s1,10.14186954498291,1 +[5*][N+]12CCN(CC1)CC2,10.14186954498291,1 +[14*]c1cc(=O)n2nc([14*])sc2n1,10.149689674377441,1 +[7*]C1C(=N)N2N=C(CC)SC2=NC1=O,10.149689674377441,1 +[13*][C@H]1CC=C(C)C(=O)O1,10.151610374450684,1 +[15*][C@]1(O)CC[C@]2(C)[C@@H](C[C@]3(O)[C@H]4O[C@]45C=CC(=O)OC(C)(C)[C@@H]5[C@H](O)C[C@@H]23)C1=C,10.151610374450684,1 +[5*]N1C[C@@]2([15*])Cn3c(=O)n([9*])c(=O)n3C[C@@]2(O)C1,10.156861305236816,1 +[6*]C(=O)N/N=C(/C)c1ccc(C)cc1,10.16716480255127,1 +[5*]N1CCC([C@H]2c3ccc(Cl)c(Br)c3CCc3cc(Br)cnc32)CC1,10.170783042907715,1 +[4*]CCCCCCBr,10.181517601013184,1 +[15*][C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C,10.181766510009766,2 +[4*]CCCCCCCC(=O)C[4*],10.181947708129883,1 +[16*]c1ccc(P(=O)(OC)c2ccccc2)cc1,10.184477806091309,1 +[16*]c1ccc([16*])c2c1CCCC2=O,10.190957069396973,1 +[4*]C(C(=O)O)C(C)C,10.190957069396973,1 +[9*]n1c2ccc([16*])cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3,10.191386222839355,1 +[8*]CCCC(=O)O,10.193023045857748,6 +[5*]N1CCC2([15*])c3cc(O)ccc3CC1C2C,10.198355674743652,1 +[14*]c1[nH]c(=O)c([16*])c2cc([16*])c([16*])cc12,10.198512077331543,1 +[14*]c1nc2ccc([16*])cc2cc1[16*],10.198512077331543,1 +[9*]n1c([14*])nc2sc(C)c(C)c2c1=O,10.199891090393066,1 +[16*]c1ccc(C2C(c3cc([16*])cc([16*])c3)=C(C)c3cc([16*])cc([16*])c32)cc1,10.201765060424805,1 +[5*]N1[C@H]([13*])CS[C@@H]1[13*],10.21273136138916,1 +[14*]c1nc2ncc([16*])cc2c(=O)[nH]1,10.213717460632324,1 +[4*]CC#CC,10.217081705729166,6 +[14*]c1c/c(=N\O)c2cc([16*])ccc2o1,10.2174654006958,1 +[14*]c1cc2sccc2cn1,10.2174654006958,1 +[16*]c1ccc(Cl)c(F)c1C1=CC(=O)N([C@H]2CCC[C@@H](C)C(=O)Nc3ccccc3-c3ccnc2c3)CC1,10.225577354431152,1 +[14*]c1nc2c(c([16*])c1[16*])[C@@H](O)CC(C)(C)C2,10.226181983947754,1 +[14*]c1ncc(C2=CCCCC2)cn1,10.226181983947754,1 +[4*]CCC[C@H]([4*])[8*],10.244190216064453,2 +[7*]CC([7*])O,10.244242668151855,1 +[14*]c1nc2sc([14*])cc2c(=O)[nH]1,10.251347541809082,1 +[4*]C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1,10.252802848815918,1 +[14*]c1nc2sc(C)cn2c1[14*],10.255539894104004,1 +[1*]C(=O)C1=C(N[5*])Nc2ccccc2N=C1CC,10.25938892364502,1 +[16*]c1ccc(N/N=C/c2cc3cc(C)ccc3nc2Cl)cc1,10.263285636901855,1 +[6*]C(=O)NNC1=NCCC1,10.267577171325684,1 +[6*]C(=O)CC([8*])CC(=O)O,10.271327018737793,1 +[16*]c1cc([16*])c(O)c([N+](=O)[O-])c1,10.285810470581055,2 +[9*]n1c([14*])nc(C)c1[14*],10.287641525268555,1 +[10*]N1C(=O)C(F)(F)C[C@@H]1[13*],10.29443645477295,1 +[7*]C[C@H](O)[C@@H](C)CCC[8*],10.29443645477295,1 +[8*]CC(F)(F)F,10.30030632019043,8 +[5*]N1CC[C@H]([15*])[C@@H]([15*])C1,10.302196502685547,1 +[13*][C@@H]1ON=C2c3cc([16*])c([16*])cc3OC[C@H]21,10.305780410766602,2 +[4*]CC([7*])C,10.305780410766602,2 +[14*]c1nc([14*])c2ccccc2c1[16*],10.306979179382324,1 +[9*]n1c(=N)n([9*])c2c(Cl)cccc21,10.308897972106934,1 +[8*]CC(=O)N/N=C/c1cccnc1,10.3095064163208,1 +[13*][C@@H]1O[C@H](C)[C@H](O)[C@H]([15*])[C@H]1O,10.311583518981934,1 +[15*][C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C,10.311583518981934,1 +[4*][C@@](C)(C=C)CC[8*],10.311583518981934,1 +[4*]CC([8*])([8*])C([4*])C(=O)O,10.311962127685547,1 +[9*]n1c(=O)c([16*])c(O)c2cccnc21,10.313471794128418,1 +[14*]c1nnc2c([n+]1[O-])C(C)(C)CC(C)(C)C2,10.327284812927246,1 +[5*]N1C[C@H](N)C[C@H](N)C1,10.329109191894531,1 +[16*]c1ccc2sccc2c1,10.32978343963623,1 +[5*]N1CCC2=Cc3c(cnn3[9*])C[C@]2([15*])C1,10.330530166625977,2 +[15*][C@@H]1CCC2=CC(=O)[C@]3(C(=C)C)O[C@@H]3[C@]2(C)[C@H]1C,10.335066795349121,1 +[14*]c1nnc2c3ccccc3n(C)c2n1,10.341668128967285,1 +CC1=C2[C@H]3OC(=O)C4(CC(c5ccc(O)cc5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O,10.342326164245605,1 +[14*]c1onc(C)c1Br,10.345108032226562,1 +[5*]N1CC=C(c2nc([14*])n3ccnc(N)c23)CC1,10.355537414550781,1 +[14*]c1cc(C)nn1C,10.35677719116211,4 +[16*]c1cc([16*])c2nonc2c1[N+](=O)[O-],10.362093925476074,1 +[16*]c1cccc2cc(C#N)ccc12,10.367180824279785,1 +[13*][C@@]1(C)CO1,10.369446754455566,1 +[4*][C@@H](CC(C)C)C([6*])=O,10.369446754455566,1 +[6*]C(=O)N/N=C1\CCCC1[15*],10.376648902893066,1 +[4*]C[C@@H]([4*])C(F)(F)F,10.379274368286133,1 +[15*][C@H]1[C@@H]2CCCC[C@H]2C[C@H]2C(=O)O[C@H](C)[C@@H]12,10.384565353393555,1 +[16*]c1coc2ccc3ccccc3c12,10.387728691101074,1 +[15*][C@H]1CC[C@]2(C)C[C@H]3[C@@H]4/C(=C\C[C@@H]12)CO[C@]4(O)C[C@@]3(C)O,10.388038635253906,1 +[5*]N1C[C@@H]2C[C@H]1CO2,10.391253153483072,3 +[15*][C@@H]1[C@@H]([15*])[C@H](Cl)C[C@H]1O,10.391256332397461,1 +[8*]C(O)C(C)(C)C,10.391256332397461,1 +[7*]CCCC(=O)CC,10.39295482635498,1 +[14*]c1nc2cc(F)ccc2nc1C,10.39663314819336,1 +[13*]C1SCC2=Nc3ccccc3CN21,10.399813652038574,1 +[15*][C@@H]1C[C@H]([15*])[C@@H]2[C@@H]([15*])[C@@H](C)C=C[C@H]2C1,10.406685829162598,1 +[12*]S(=O)(=O)c1ccc2nc([14*])c([14*])nc2c1,10.40749454498291,1 +[9*]n1c2cc(N)ccc2c2ccc(N)cc21,10.418485641479492,1 +[4*][C@@H]([8*])C=O,10.4189453125,1 +[8*]CC1=Nc2c(O)nc(N)nc2OC1,10.419022560119629,1 +[4*][C@H](CC(=O)O)C(=O)O,10.4247407913208,1 +[13*][C@@H]1O[C@H]([13*])[C@H]2OC(C)(C)O[C@H]21,10.42560863494873,1 +[9*]n1cc(C#Cc2c[nH]c(=O)[nH]c2=O)nn1,10.42560863494873,1 +[16*]c1cc(C)c(C)cc1C,10.426881790161133,3 +[16*]c1cc(Cl)c(S(N)(=O)=O)cc1[16*],10.42762279510498,1 +[13*]C1CC(c2ccco2)=Nc2ccccc2S1,10.434720993041992,1 +[4*]CC(=O)N/N=C/c1c(Cl)cncc1Cl,10.443201065063477,2 +[16*]c1c([16*])c2cccnc2n(O)c1=O,10.446850776672363,1 +[16*]c1c(C)cc2cc(C#N)ccc2c1C,10.447010040283203,1 +[4*]C1(C)C(=O)C2=CN([5*])C(C3CC3)=CC2=C(C=C)C1=O,10.451760292053223,1 +[5*]N1C=C2C(=O)C([15*])(C)C(=O)C(C=C)=C2C=C1C1CC1,10.451760292053223,1 +[15*]C1CC(=O)C2=C(C1)OC(N)=C(C#N)C2[15*],10.45658016204834,1 +[8*]C(C)C(=O)O,10.462987899780273,4 +[4*]CC/N=C/c1ccc2c(c1)OCC2,10.46468448638916,1 +[5*]NC1=NC([7*])C(=O)N1C,10.46468448638916,1 +[16*]c1ccc(C)c([N+](=O)[O-])c1,10.464986801147461,2 +[7*]C1CCc2cc([16*])c([16*])cc2C1=O,10.467265129089355,1 +[5*]N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1[13*],10.46773624420166,2 +[9*]n1nc([14*])n[n+]1-c1ccccc1,10.47303295135498,2 +[8*]CCCN1C(=O)C(=O)c2cc(C)ccc21,10.47608470916748,1 +[16*]c1ccc2ccccc2c1Cl,10.476171493530273,1 +[16*]c1ccnc2ccc(Br)cc12,10.476171493530273,1 +[16*]c1ccc(Cl)c(C#Cc2ccc(Cl)cc2)c1,10.476950645446777,1 +[4*]C[C@H](O)C[8*],10.476950645446777,1 +[5*]N1CCC(C2CCN(C)CC2)CC1,10.476950645446777,1 +[8*]C[C@@]([8*])(C)O,10.485161781311035,1 +CC1c2c(nc3c(c2N)CCCC3)-n2c(=O)c3ccccc3c(=O)n21,10.489426612854004,1 +[7*]C1CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C1=O)[C@@H]34,10.491694450378418,1 +[10*]N1CC[C@H]2C=CC[C@@H]([15*])[C@H]2C1=O,10.492057800292969,1 +[12*]S(=O)(=O)CCCCCCCCC,10.492816925048828,1 +N#CC1=C(N)Nc2[nH]c(=O)[nH]c(=O)c2C1c1ccc(F)c(F)c1,10.496392250061035,1 +[7*]C[C@@H](O)C[8*],10.496488571166992,1 +[4*]C(C)C(=O)O,10.499316215515137,4 +[16*]c1ccc2c(c1[16*])C(=O)Oc1cc(C)cc([16*])c1O2,10.505837440490723,1 +[5*][N+]12CCC(CC1)C2,10.505837440490723,1 +[8*][C@@H](O)CC(C)C,10.505837440490723,1 +[15*]C1CCCCCCCCCCC1,10.509905815124512,2 +[16*]c1ccc(S(=O)(=O)F)cc1,10.509919166564941,1 +[6*]C(=O)C(C)C,10.515578269958496,4 +[5*]N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)CCO2,10.51589298248291,1 +O=C1C(=O)N(CCCCl)c2c(Br)cc(Br)cc21,10.521904945373535,1 +[12*]S(=O)(=O)c1cn(C)c(C)n1,10.524163246154785,1 +[6*]C(=O)N/N=C(\C)c1ccc([16*])cc1,10.525554656982422,2 +[3*]OP(=O)(O)C1=C[C@@H]([15*])[C@H]([15*])[C@@H]([15*])C1,10.528729438781738,1 +[13*][C@H]1O[C@H]2c3c(cc(O)c([16*])c3O)C(=O)O[C@@H]2[C@@H](O)[C@@H]1O,10.532398223876953,1 +[15*][C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C/C(=N\O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,10.533385276794434,1 +[16*]c1c2cccc(O)c2c(O)c2c(O)cccc12,10.536514282226562,1 +[7*]CCCCC,10.539000511169434,1 +[15*][C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C,10.542252540588379,1 +[7*]CC(=C)[C@H](O)C[8*],10.542252540588379,1 +[4*]CCCN1C(=O)C([7*])c2ccccc21,10.549066543579102,1 +[15*][C@@H]1[C@H]2C[C@H](O)C[C@@H]12,10.550932884216309,1 +[13*][C@@H]1CC(=O)c2c([16*])cc3c(c2O1)C=CC([13*])(C)O3,10.551959037780762,1 +[14*]c1[nH]c2cc([16*])ccc2c1[16*],10.552399635314941,1 +[14*]c1c(C)c([16*])c2ccccn12,10.552624702453613,1 +[16*]c1ccc(Cl)cc1[N+](=O)[O-],10.552624702453613,1 +[14*]c1nc2cc([16*])c(F)cc2[nH]1,10.560534477233887,1 +[1*]C(=O)C1=C(C)N=c2sc(=Cc3cc(Cl)ccc3O)c(=O)n2C1c1ccc2c(c1)OCO2,10.562199592590332,1 +[1*]C(=O)C1=C(c2ccc(C)cc2)C(F)(F)C([13*])([13*])NC1=O,10.56332015991211,1 +[15*]C1C(=O)NC(=O)NC1=O,10.564931869506836,2 +[16*]c1cc([N+](=O)[O-])ccc1F,10.566924095153809,1 +[16*]c1ccc(C)[nH]c1=O,10.566924095153809,1 +[9*]n1c([14*])c([16*])c2cc(C)ccc21,10.566924095153809,1 +[4*]CC[C@@H]([8*])O,10.567018508911133,1 +[8*]CC(=O)NNS(=O)(=O)c1ccc(F)c(Cl)c1,10.568120956420898,1 +[4*]C[C@@H](O)[C@H](O)C(N)=O,10.570396423339844,1 +[5*]NC(=S)N([5*])[5*],10.573413848876953,2 +[14*]c1nonc1[14*],10.57514762878418,2 +[16*]c1c([16*])c(O)c2ccccc2c1[16*],10.57735824584961,1 +[7*]CCC[C@@H]([8*])C,10.588846842447916,3 +[1*]C(=O)[C@@H](CC(=O)NO)CC(C)C,10.591084480285645,1 +[15*][C@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@@]5(CC(C)=C4C[C@@H]32)O[C@@H]2C[C@H](C)CN[C@H]2[C@H]5C)C1,10.591841697692871,1 +[16*]c1c(C)cc(C#N)nc1C,10.592440605163574,1 +[4*]CC[C@H]([4*])C,10.592440605163574,1 +[14*]c1[nH]c([14*])c(C)c1[16*],10.593177795410156,2 +[16*]c1cc([16*])c2c(c1)CCCC2,10.597149848937988,1 +[7*]CC(=O)N(C)O,10.600228309631348,1 +[14*]c1nc2c([16*])cccc2n1C,10.605073928833008,1 +[5*]NC(=N)CF,10.605073928833008,1 +[16*]c1c2ccccc2[n+](C)c2c1[nH]c1ccccc12,10.608316421508789,1 +[15*][C@@]12CC(C(=O)O)=C[C@@H](Cc3[nH]c(=O)ccc31)[C@H]2C=C,10.61555004119873,1 +[14*]c1ncnc2[nH]nc(Br)c12,10.629050254821777,1 +[16*]c1cc(C=O)cc2c1Nc1cccc([16*])c1N2C,10.6365385055542,1 +[4*]C([8*])C(N)=O,10.6388521194458,1 +[13*]C1([13*])NC(=O)NC1=O,10.651824951171875,1 +[14*]c1cnc2nc(N)nc(N)c2n1,10.655935287475586,6 +[14*]c1nc2c([16*])cc([16*])cn2c1Cl,10.656493186950684,1 +[4*][C@@H](C)CC#N,10.658862113952637,1 +[4*]CC[n+]1ccc([16*])cc1,10.660252571105957,1 +[9*]n1ncc2c3ccccc3n([9*])c2c1=O,10.661530494689941,1 +[4*]CC(=O)C(F)(F)F,10.664336204528809,1 +[4*]CCC(C)CCC[7*],10.664336204528809,1 +[14*]c1cc2c([nH]1)[C@]1(CCCNC1)CNC2=O,10.666518211364746,1 +[8*]C([8*])C(=O)O,10.666752815246582,1 +[13*][C@]12C[C@H]([15*])C(=O)C=C1OCO2,10.667081832885742,2 +[15*][C@H]1C[C@]2([15*])OCOC2=CC1=O,10.667081832885742,2 +[8*]C[C@@H]([8*])C,10.667081832885742,2 +[14*]c1sc2c([16*])c([16*])cc(=O)n2c1[14*],10.672503471374512,1 +[14*]c1ccc2cccc([16*])c2n1,10.673462867736816,1 +[4*]C1([15*])CCNCC1,10.673462867736816,1 +[14*]c1cn2cc(S(=O)(=O)CC)ccc2[n+]1C,10.676146507263184,1 +[14*]c1ccc(C(N)=NO)cn1,10.678420066833496,1 +[12*]S(=O)(=O)c1cccc2nonc12,10.680641174316406,1 +[5*]N1C[C@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1[13*],10.685286521911621,2 +[14*]c1cc2c(N/N=C/c3ccc([16*])cc3)ncnc2s1,10.69116497039795,1 +[9*]n1ccc(=NCCCCCC)cc1,10.70212173461914,2 +[4*][C@@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NC[8*])C(=O)O[C@]2(C)[C@@H]([13*])OC(=O)/C(C)=C/[C@H](C)[C@H]1[15*],10.702460289001465,1 +[8*]CNN1C(=O)O[C@]2(C)[C@@H]([13*])OC(=O)/C(C)=C/[C@H](C)[C@@H]([15*])[C@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@@H]12,10.702460289001465,1 +[9*]n1c(N/N=C\c2cc([16*])c([16*])c([16*])c2)nc2c1c(=O)n(C)c(=O)n2C,10.703869819641113,1 +[12*]S(=O)(=O)CC(C)(C)C,10.704427719116211,1 +[15*][C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1[15*],10.707149505615234,1 +[16*]c1cn(C)c(=O)c([16*])c1O,10.707149505615234,1 +[13*][C@@H]1O[C@@H]([13*])C=C1F,10.717556953430176,1 +[9*]n1cc(C)c(O)nc1=O,10.717556953430176,1 +Nc1n[nH]c(N)c1N=Nc1ccccc1,10.720221519470215,1 +[14*]c1ncnc2cc(C#C[C@H]3C[C@H]([15*])CN3)sc12,10.7227201461792,1 +[4*]CCN1C(=O)COc2ccc(F)cc21,10.724383354187012,1 +[4*][C@@H](C[8*])C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,10.726181983947754,1 +[14*]c1cc2c3ccccc3n(C)c2c([14*])n1,10.733287811279297,2 +[7*]C1C(=O)NN([10*])C1=O,10.734033584594727,2 +[14*]c1nnc(S)n1/N=C\c1ccc([N+](=O)[O-])cc1,10.73635196685791,1 +Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12,10.73783016204834,1 +Cn1c(=O)c2c(nc3n2CCS3)n(C)c1=O,10.740342140197754,1 +[14*]c1nc(N/N=C/c2cc([16*])c([16*])c([16*])c2)ncc1Cl,10.74567699432373,1 +[5*]NC(=S)N1N=C(c2ccccc2O)CC1[13*],10.74781608581543,1 +[10*]N1CCC[C@]([15*])(O)C1=O,10.749957084655762,1 +[16*]c1ccccc1C1=CCN(C)CC1,10.76051139831543,1 +[8*]C[C@](C)(N)C(=O)O,10.761881828308105,1 +[9*]n1c(=O)[nH]oc1=O,10.761881828308105,1 +[8*]CS(C)(=O)=O,10.76246452331543,2 +[9*]n1c(=S)sc2c(=S)[nH]c(=S)[nH]c21,10.769506454467773,1 +[16*]c1cc[n+](C)c2ccccc12,10.770803451538086,1 +[4*][C@@H](CCN)C(=O)O,10.774534225463867,1 +[4*]CC([4*])C[4*],10.777225494384766,2 +[4*]C1(c2cccnc2[14*])C(=O)N(S(=O)(=O)c2cccc3cccnc23)c2ccc(C#N)cc21,10.777576446533203,1 +[7*]C1CN(C)C[C@@]2(C1=O)[C@@H]([15*])[C@@H]1CCCN1[C@@]21C(=O)Nc2ccccc21,10.779335021972656,1 +[7*]CC1=C(C)CCCC1(C)C,10.785378456115723,2 +[10*]N1C(=O)C(=O)NC[C@H]1[13*],10.786534309387207,1 +[16*]c1c(Br)cc(C)cc1Br,10.787764549255371,2 +[5*]N([5*])C(S)=Nc1cc(C)cc(C)c1,10.79128646850586,1 +[5*][N+](C)(C)C,10.79195785522461,12 +[15*][C@@H]1CCCCC[C@H]2C(C(C)=O)=C(CC)C(=O)C12,10.796182632446289,1 +[12*]S(=O)(=O)CCC(F)(F)F,10.800108909606934,1 +[4*]CCN1C(=O)C(=O)c2ccccc21,10.802323341369629,1 +[14*]c1ncnc2ccc(Cl)cc12,10.805357933044434,1 +[4*][C@@H](CC(C)C)C(=O)NO,10.809276580810547,1 +[16*]c1cc([16*])c2oc(=O)c([16*])cc2c1,10.812333106994629,1 +[5*]NC1CCCc2c1cnn2[9*],10.820014953613281,2 +[3*]O/N=C/c1cc(I)c(O)c(I)c1,10.829120635986328,1 +[14*]c1cc2ccccc2n1S(=O)(=O)c1ccccc1,10.8388032913208,1 +COC1N=C(c2ccccc2F)c2cc(C#CCN3C(=O)CCc4ccccc43)ccc2-n2c(C)nnc21,10.83973217010498,1 +[4*]C/C(C)=N/N=C1/SC([13*])C(=O)N1[10*],10.848670959472656,1 +[4*][C@H]([8*])CCC(=O)O,10.85189151763916,1 +[8*][C@@H](N)CCCCN,10.85189151763916,1 +[16*]c1cccc(C#Cc2cccc3[nH]nc(N)c23)c1,10.85631275177002,1 +[10*]N1Cc2nc3c([16*])cccc3c(N)c2C1=O,10.85892105102539,1 +[1*]C(=O)C(=O)C(C)CC,10.859496116638184,1 +[16*]c1cc([16*])c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2,10.864472389221191,1 +[8*]C(CO)CO,10.864472389221191,1 +[4*]CCCC(C)(C)CO,10.87639331817627,1 +[16*]c1c(F)cc(F)cc1F,10.879740905761718,5 +[14*]c1nc(N)c(C#N)c([16*])c1C,10.883356094360352,1 +[1*]C(=O)C([4*])C[4*],10.883943557739258,1 +[14*]c1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,10.884163856506348,1 +[10*]N1C(=O)c2cc([N+](=O)[O-])cnc2S1(=O)=O,10.897848129272461,1 +[7*]C(CCCC)C(=O)O,10.90302562713623,1 +[14*]c1nc([14*])c2c(n1)[C@]1([15*])C=C(C#N)C(=O)[C@H](C)[C@H]1CC2,10.906380653381348,1 +[1*]C(=O)C([8*])CC(C)C,10.908270835876465,1 +[5*]NC(=S)N/N=C1\C(=O)N(C[8*])c2ccc(Br)cc21,10.9130277633667,1 +[3*]O/N=C(/c1cccc([16*])c1)c1ncccn1,10.914915084838867,1 +[15*][C@H]1CO[C@H]2OCC[C@H]21,10.915313720703125,2 +[9*]n1c(=N)sc2cc([16*])ccc21,10.923429489135742,2 +[14*]c1n[nH]c2c1C(c1ccc(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2,10.929373741149902,1 +[1*]C(=O)CCCO,10.930232048034668,1 +[9*]n1c(=N)c([16*])cc2c(=O)n3cccc([16*])c3nc21,10.932612419128418,1 +[13*][C@H]1NC(c2ccccc2)=NC1([13*])[13*],10.93301773071289,1 +[7*]C1C#CCCCCC#CC1[15*],10.936159133911133,1 +[16*]c1cnc(C)nc1N,10.936922073364258,1 +[5*]N(C=O)C([7*])C,10.936922073364258,1 +[6*]C(=O)C=CSC([7*])CCO,10.936922073364258,1 +[13*][C@@H]1S[C@H]([13*])[C@@H](O)[C@H]1O,10.938613891601562,3 +[16*]c1ccc2c(c1)CCc1nnnn1-2,10.951630592346191,1 +[1*]C(=O)CBr,10.955963134765625,3 +[5*]N1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13,10.956557273864746,1 +[15*][C@@H]1C=C(C)CC[C@H]1C(=C)C,10.957154273986816,1 +[8*]CC[n+]1cc2cc([16*])c(O)cc2cc1O,10.961213111877441,1 +[14*]c1cn2nc([14*])ccc2n1,10.963339805603027,1 +[4*][C@@]1(C)[C@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,10.97972583770752,1 +[14*]c1nc([14*])c2[nH]c3ccc([N+](=O)[O-])cc3c2n1,10.991890907287598,1 +[14*]c1ncnc2c1nc([14*])n2C,10.998678207397461,2 +[5*]N1C2=C(C(=O)OC2)C(c2ccccc2)c2cc3c(cc21)OCO3,11.004204750061035,1 +Cn1cc2c3ccccc3nc-2c2ccccc21,11.016254425048828,1 +[15*][C@H]1/C=C/[C@@](C)(O)CC[C@@H]2O[C@@]2(C)Cc2cc(co2)CC1,11.017939567565918,1 +[5*]N1COc2c(cc3c([16*])cc(=O)oc3c2C)C1,11.020150184631348,2 +[16*]c1c2ccoc2c(O)c2oc(=O)ccc12,11.0314302444458,1 +[8*]C[n+]1nn([9*])cc1[14*],11.0328950881958,2 +[5*]N1[C@H]([13*])C[C@]2([15*])c3ccccc3N[C@H]12,11.040444374084473,1 +[15*]C1[C@@H]([15*])[C@@H](O)C[C@@H]1O,11.046698570251465,1 +[1*]C(=O)CCCCC[4*],11.052117347717285,2 +[9*]n1cnc2c([14*])nc(C#Cc3cccc(Cl)c3)nc21,11.052595138549805,1 +[1*]C(=O)[C@]([8*])(C)CC[4*],11.060330390930176,1 +[5*]N1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc12,11.060330390930176,1 +[14*]c1ncccc1/C(N)=N/O,11.064041137695312,1 +[16*]c1cc2c3ccccc3[nH]c2c2cc(Br)ccc12,11.065947532653809,1 +[8*]CN1C(=O)C(=O)c2cc(C)ccc21,11.070734977722168,1 +[14*]c1nc(N)c([16*])c(=O)n1C,11.072474479675293,1 +[13*]C1NC(S)=NC2=C1C(=O)CCC2,11.083638191223145,1 +[8*]C[C@@H]([8*])N,11.084431648254395,1 +[9*]n1c(C)c([16*])c(=O)n([9*])c1=O,11.084431648254395,1 +[7*]CC1=CC(=O)C[C@H]([15*])C1,11.086918830871582,1 +[14*]c1nc(C#N)ncc1F,11.09022045135498,1 +[16*]c1c(C)nc2n(c1=O)CCCC2,11.09022045135498,1 +[6*]C(=O)n1ccnc1C,11.09152603149414,1 +[1*]C(=O)CN1C(=O)C2(OCCO2)c2cc(Br)ccc21,11.096538543701172,1 +[16*]c1ccc(C2=Nc3cc4c(cc3N(C)c3cc5c(cc32)C(C)(C)CCC5(C)C)C(C)(C)CCC4(C)C)cc1,11.103808403015137,1 +[15*][C@@H]1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1,11.122504234313965,1 +[15*][C@@H]1CCC2=CC(=O)C[C@H](C)[C@@]2(C)C1,11.122504234313965,1 +[13*][C@@H]1C(=O)N[C@@H]2CC(=O)C=C[C@@]23C(c2ccccc2)=CC(=O)N13,11.130766868591309,1 +[1*]C(=O)[C@@H]([4*])C([8*])(C)C,11.132489522298178,3 +[14*]c1scnc1Cl,11.13440227508545,1 +[15*][C@H]1C[C@H]2c3cc([16*])c([16*])cc3CCN2C[C@@H]1[15*],11.137990951538086,1 +[5*]N1CCc2cc([16*])c([16*])cc2[C@H]1C[8*],11.137990951538086,1 +[4*]CC(=C)[C@@H]1C[C@H](C(=C)C)CC[C@@]1(C)C=C,11.138545036315918,1 +[1*]C(=O)CCC(=O)O,11.139986419677735,5 +[14*]c1oc2cc([16*])cc(O)c2c1C,11.143512725830078,1 +[9*]n1ccc2c([16*])cccc2c1=O,11.152047157287598,1 +[14*]c1sc2ccc(Br)cc2[n+]1CC,11.15945816040039,1 +[5*]N1c2ccccc2C=CC1[7*],11.15945816040039,1 +[5*]N1CN([10*])C(=O)c2cnc3[nH]ccc3c21,11.160176277160645,1 +[3*]ON(C(C(C)(C)C)P(=O)(O[3*])O[3*])C(C)(C)C,11.160325050354004,1 +[5*]NC1=NN=C(c2ccc(C)c([N+](=O)[O-])c2)CS1,11.161545753479004,1 +[5*]N1CC[C@@]2([13*])OC(N)=C(C#N)[C@@H]([15*])[C@@H]2C1,11.168360710144043,1 +[5*]N1CC[C@@]2([15*])OC(N)=C(C#N)[C@@H]([15*])[C@@H]2C1,11.168360710144043,1 +[15*][C@@H]1[C@@H]2[C@@H]([15*])C(=C)CC[C@H](C(=C)C)/C=C/C(C)=C\[C@@]2(O)C[C@@H]1C,11.168993949890137,1 +[12*]S(=O)(=O)c1cc(C)c(Cl)cc1C,11.170797348022461,2 +Brc1ccc(C2=CN3CCC2CC3)o1,11.171355247497559,1 +[1*]C(=O)C1=C(C([1*])=O)C2Nc3ccccc3C23CC([13*])N([5*])C3=N1,11.174294471740723,1 +[15*][C@@H]1CCCC[C@H]1[15*],11.179888725280762,1 +[4*]CCC[C@@H]([4*])C=O,11.179888725280762,1 +[4*]CC[C@]([8*])(O)C([8*])[8*],11.188681284586588,3 +[16*]c1cc([16*])c2[nH]ncc2c1,11.199368476867676,1 +[9*]n1cc([16*])c2nc(N)ncc21,11.199368476867676,1 +[13*][C@@H]1OC[C@H]2O[C@H]([13*])[C@H]([15*])[C@@H]([15*])[C@@H]2O1,11.215333938598633,1 +[7*]C1C(=O)OC([13*])(C)OC1=O,11.2162504196167,1 +[15*][C@@H]1[C@H]([15*])[C@@H](C)[C@H]1C,11.21753978729248,1 +[4*][C@H](C[8*])[C@H](O)CCC[7*],11.227127075195312,1 +[7*]C[C@@H](C)C[C@@H](C)CC,11.227127075195312,1 +[6*]C(=O)C(N)=O,11.22876262664795,2 +[15*][C@@]1(C#N)[C@@H]2CN(C#N)C[C@@H]21,11.235978126525879,1 +[14*]c1ncncn1,11.242100715637207,1 +[4*]C1([15*])C2CC(C)CC21,11.242100715637207,1 +[5*]N([5*])S(=O)(=O)N(C)C,11.245713233947754,1 +[13*]C1CC(C(F)(F)F)n2nc([14*])cc2N1,11.247271537780762,1 +[5*]NCN1CCCC1,11.25257396697998,1 +[13*]C1CCC2CCCCC2N1,11.263422966003418,1 +[5*]N1CCC[C@@H]2C3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3,11.264739036560059,1 +[13*][C@H]1OC(=O)/C(=C/N2CCCCC2)C2C(=O)C(=O)C3=C([C@H]([15*])C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C,11.27231502532959,1 +[16*]c1ccc(/C(C)=N/Nc2ccccc2)cc1,11.280842781066895,1 +[4*]CC#CCCCCCCCCCCCC,11.281242370605469,1 +O=Cc1cc(I)cc(I)c1O,11.286942481994629,1 +[5*]NC(=S)N1CCC2CC1c1c(Cl)cccc12,11.293049812316895,1 +[4*][C@@H]([8*])C(=O)O,11.303622245788574,1 +[5*]N/C(N)=N/O,11.308222770690918,1 +[6*]C(=O)C1=CCCC1,11.311188697814941,1 +[1*]C(=O)C1=C(C([1*])=O)C2N([5*])c3ccccc3C23CC([13*])N([5*])C3=C1,11.32496166229248,1 +[4*]CCC#Cc1ccc([16*])c([16*])c1,11.326054573059082,1 +[9*]n1c[n+](CCCC)cn1,11.328229904174805,1 +[13*][C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O,11.330042839050293,1 +[3*]O/N=C/c1ccccc1[16*],11.330509185791016,1 +[5*]N1CC2(CC(c3cccc([16*])c3)=NO2)C[C@@H]1[13*],11.33073616027832,1 +[16*]c1c([N+](=O)[O-])c(=O)oc2ccccc12,11.331984519958496,1 +[16*]c1ccc2c(c1)S(=O)(=O)c1ccccc1O2,11.331984519958496,1 +[9*]n1c([N+](=O)[O-])cnc1[14*],11.343887329101562,2 +[1*]C(=O)[C@@H](C)CC,11.35002613067627,2 +[4*]CC(=O)N/N=C1\C(=O)Nc2ccccc21,11.356230735778809,1 +[9*]n1c([14*])nc2ccc(C)cc2c1=O,11.356230735778809,1 +[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1O,11.360344886779785,1 +[9*]n1c2c(c3cc(C)ccc31)CNCC2,11.382359504699707,1 +[7*]CCC([7*])C,11.385771751403809,1 +[7*]CCC1=NC(=O)C(C)C(=O)C1([15*])O,11.385771751403809,1 +[13*][C@H]1[C@H]([15*])[C@]2(C(=O)Nc3cc(Cl)ccc32)C2(CCCCC2)N1C,11.389571189880371,1 +[15*][C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)C3CC12,11.390724182128906,1 +[16*]c1cccc2c1CCC2,11.400158882141113,1 +N[C@@H]1C[C@H](N)[C@@]2(CC[C@H](O)[C@H](O)CO2)[C@H](O)[C@H]1O,11.403653144836426,1 +[15*][C@@H]1C2=NOC[C@@H]2CC1([15*])[15*],11.4085054397583,1 +[5*]N1CC2(C)CN([5*])CC(C)(C1)C2=O,11.410187721252441,1 +[5*]NC=C1C(=O)CC(C)(C)CC1=O,11.413740158081055,1 +[14*]c1nc(N)nc2[nH]cc(C#N)c12,11.417296409606934,1 +[14*]c1nc2cc([16*])c([16*])cc2nc1O,11.419751167297363,1 +[5*]N1CCN([5*])C(C2=NCCN2)C1,11.423834800720215,1 +[15*][C@@]12COc3c(F)ccc(F)c3[C@]1(S(=O)(=O)c1ccc(Cl)cc1)CCC1(C2)OCCO1,11.426594734191895,1 +[5*]NC1=NC(N)=NC2(CCCCC2)N1,11.431337356567383,2 +[15*][C@@H]1[C@@H]([15*])C[C@H]2[C@]3(C)CC[C@@H]4[C@](C)(CCC[C@@]4([15*])C)[C@H]3C[C@H]([15*])[C@]2(C)[C@H]1C=O,11.434900283813477,1 +[15*][C@H]1[C@H]([15*])[C@H]([15*])[C@H]1[15*],11.437188466389975,3 +[10*]N1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc(C)cc1,11.437222480773926,1 +[14*]c1nc2c(C)cc([16*])cn2c1[14*],11.438065528869629,1 +[9*]n1nc(C)n(-n2c([14*])cs/c2=N\c2ccc([16*])cc2)c1=O,11.448248863220215,1 +[13*][C@@H]1OC[C@@H]2O[C@@H]([13*])[C@@H](O)[C@@H](O)[C@@H]2O1,11.449621200561523,1 +[3*]O[C@H]1c2cc3c(cc2-c2c(cc([16*])c([16*])c2[16*])C[C@H]2C(=O)OC[C@@H]21)OCO3,11.449621200561523,1 +[10*]N1C(=O)C(=O)NC[C@@H]1[13*],11.452669143676758,2 +[16*]c1cnn2ncccc12,11.455167770385742,1 +[10*]N1C(=O)C2C([15*])C=CC([15*])C2C1=O,11.459794044494629,1 +[8*]CC1=N[C@H]([13*])[C@H]([13*])N1,11.460776329040527,1 +[5*]NS(=O)(=O)N1CCCCC1C,11.465895652770996,1 +[14*]c1n[nH]c(=S)n1/N=C/c1ccc([16*])cc1,11.46707534790039,2 +[7*]C1C2CCN(CC2)C1[13*],11.4786958694458,1 +[7*]CC([8*])O,11.4786958694458,1 +[14*]c1nc2c([16*])c(F)ccc2[nH]1,11.478922843933105,1 +[1*]C(=O)C1=C(C)NC2=C(C(=O)CCC2)C1[15*],11.48701000213623,1 +[14*]c1cc2cc([16*])cc([16*])c2o1,11.48701000213623,1 +[14*]c1ncccc1C#N,11.496004104614258,1 +[8*]C([8*])(C)C,11.50140380859375,3 +[5*][N+]([5*])(C)C,11.501927185058594,5 +[1*]C(=O)C1=C(C)NC(=O)N([10*])C1[13*],11.515520731608072,3 +[1*]C(=O)[C@@H]([4*])CC(N)=O,11.516404151916504,1 +[16*]c1c(F)cc2c(=O)c([16*])c3scc4n3c2c1OC4,11.534728050231934,1 +[14*]c1cc(=O)[nH]c2c3c([16*])cccc3nn12,11.536650657653809,1 +[7*]CCC[8*],11.547955322265626,10 +[14*]c1nnc2c(n1)OC1(Nc3ccccc3-2)C(=O)Nc2ccc(F)cc21,11.577500343322754,1 +[7*]C/C=N/n1c([14*])nnc1S,11.578322410583496,1 +[5*]NC(=NCC(=O)O)N[5*],11.588907241821289,1 +[7*]C(C)C(F)(F)F,11.59006118774414,1 +[9*]n1c(O)c([16*])c(=O)n2c3c(nc12)N(C)CN(C)C3=O,11.59006118774414,1 +[15*][C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,11.592816352844238,1 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+[5*]NC(=S)NN1C(c2ccccc2)=C(c2ccccc2)OC1[13*],12.89198112487793,1 +C/C(=N/NC(N)=S)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12,12.89812183380127,1 +[13*]C1CC(c2cc3cc(Br)ccc3o2)=Nc2ccccc2S1,12.901351928710938,1 +[16*]c1ccc(C#CC(O)(CC)CC)c(C)c1,12.90136432647705,1 +[15*]C1CCCN(C(=N)N)C1,12.91770076751709,1 +[4*]C(C(C)C)C(C)C,12.91770076751709,1 +[16*]c1cccc2c1[C@@H]1CCN(C)[C@@H]1CC2,12.92326545715332,1 +[15*][C@H]1C2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2[C@H]5O)N3[C@@H]1O,12.932085037231445,1 +[1*]C(=O)C1=C[C@@H](C2CCCCC2)[C@H]([15*])[C@@H]([13*])O1,12.936151504516602,1 +[4*]CC[C@@]([8*])(O)C([8*])[8*],12.9406099319458,1 +[4*]CC1=C[C@H]2[C@H]3OCO[C@@]3(C(=C)C)C[C@@H](C)[C@]2([15*])[C@@H]2C=C(C)C(=O)[C@@]2(O)C1,12.940940856933594,1 +[5*]N1CCc2c(c3cc([16*])ccc3n2S(=O)(=O)CC)C1,12.943046569824219,1 +[13*]C1([13*])OCOC1=O,12.95221996307373,1 +[13*]C1C=CC([13*])O1,12.95221996307373,1 +[11*]SC(=S)[C@H]1CCCC1=N,12.954440116882324,1 +[4*]CCC(N)=O,12.954440116882324,1 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+[1*]C(=O)C(=C)C([8*])O,13.802393913269043,1 +[13*][C@@H]1COC(=O)[C@@H]([15*])C/C=C\C[C@H]([15*])C(=O)N1,13.808815956115723,1 +[16*]c1cccc2cc[nH]c12,13.809501647949219,2 +[16*]c1ccc(Br)cc1Br,13.810980796813965,1 +[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H]([15*])CC[C@@]3(O)[C@H]1[C@H]5O,13.820363998413086,1 +[5*]N1CCN([C@H]2c3ccc(Cl)cc3C(C([6*])=O)=Cc3cccnc32)CC1,13.823357582092285,1 +[4*]CC([8*])([8*])C[8*],13.834247589111328,1 +[4*]C(C(F)(F)F)C(F)(F)F,13.835342407226562,4 +[16*]c1cc2cc(C#N)[nH]c2cc1F,13.835724830627441,1 +[5*]NC(=S)NNS(=O)(=O)c1ccc([16*])cc1,13.848533630371094,1 +[9*]n1c(=N)c([16*])cc2c(=O)n3ccccc3nc21,13.851542472839355,2 +CN1C=NC(c2ccccc2)c2ccccc2C1,13.855912208557129,1 +[7*]C1Oc2ccc(O)c([16*])c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,13.856178283691406,3 +[14*]c1cc(=O)c2cc3sc4ccccc4c3c(Br)c2[nH]1,13.873902320861816,1 +Oc1cccc2c1[nH]c1c(C3=C[C@]4(O)CCCCCCCCN5CC[C@H]3[C@@]3(C[C@H]6CCCCCCN6[C@@H]34)C5)nccc12,13.880402565002441,1 +[7*]CC(=O)C[7*],13.881336212158203,16 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+[13*][C@@]12C[C@H]1/C=C/CCCCC[C@H]([15*])C(=O)N1C[C@H]([15*])C[C@H]1C(=O)N2,13.994709014892578,2 +[14*]c1nc2cc([16*])ccc2nc1C,13.994709014892578,2 +[15*][C@@H]1C[C@H]2C(=O)N[C@]3([15*])C[C@H]3/C=C/CCCCC[C@H]([15*])C(=O)N2C1,13.994709014892578,2 +[4*]C[C@H](O)C[7*],13.999406814575195,2 +[3*]ON(CCC[4*])C(=O)C(N)CCCCCC,14.003846168518066,1 +[15*][C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@H]3/C(C=O)=C\C[C@@H]12,14.004398345947266,1 +[16*]c1c([N+](=O)[O-])c(=O)n(C)c2ccccc12,14.021769523620605,1 +[14*]c1cn([C@@H]2c3cc4c(cc3[C@@H](c3cc([16*])c([16*])c([16*])c3)[C@H]3C(=O)OC[C@@H]32)OCO4)nn1,14.025296211242676,1 +CCC1=[N+](C)c2cccc3cccc(c23)N1C,14.051258087158203,1 +[15*][C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C,14.053483963012695,1 +[9*]n1cc([16*])c(=S)c2ccccc21,14.05979061126709,1 +[16*]c1cc([16*])c2ccccn2c1=O,14.063689231872559,1 +[13*]C1NC(=S)NC2=C1c1ccccc1C2=O,14.069306373596191,1 +[9*]n1c([14*])c([16*])c(=O)c2cc([16*])ccc21,14.069832801818848,1 +[14*]c1[nH]c2ccc(C)cc2c1C1=C(Br)C(=O)NC1=O,14.077098846435547,1 +[15*][C@H]1C[C@H]2OC[C@@]2([15*])[C@H]2[C@H]([15*])[C@]3([15*])C[C@H](O)C(C)=C3[C@@H](O)[C@H]([15*])[C@@]21C,14.078106880187988,1 +[14*]c1nc2c([nH]1)c1c3c(ccc1c1occ(C)c21)C(C)(C)CCC3,14.093252182006836,1 +[8*]CC(C)C(F)(F)F,14.115452766418457,1 +O=C1N[C@H]2[C@H](O)[C@H](O)[C@@H](O)C[C@@H]2c2cc3c(cc21)OCO3,14.12476634979248,1 +Cc1[nH]c2ccccc2c1N=Nc1ccc(F)cc1,14.12485408782959,1 +[16*]c1ccccc1C=O,14.135643005371094,2 +[14*]c1c([16*])c(C)c(C#N)c2nc3ccccc3n12,14.136724472045898,2 +[13*][C@@H]1O[C@@H]1[13*],14.139914512634277,1 +[6*]C(=O)C([7*])[8*],14.140570322672525,3 +[3*]OP(=O)(O[3*])O[3*],14.140830039978027,1 +[16*]c1cc2c(c([16*])c1[16*])-c1c([16*])c([16*])c([16*])c(O)c1C[C@H](C)[C@H](C)C2,14.145547866821289,1 +[13*]C1C([15*])C2CCN1CC2,14.149561882019043,2 +C1=C2CN3CCC45c6ccccc6N6[C@@H]7OCC=C8CN9CCC%10%11c%12ccccc%12N([C@H](OC1)[C@@H]([C@H]64)[C@H]2C[C@H]35)[C@H]%10[C@H]7[C@H]8C[C@H]9%11,14.150291442871094,1 +[5*]N1CCCC/C=C/CCOc2cc([16*])ccc2S1(=O)=O,14.163119316101074,1 +[16*]c1cc2c3c(c1[16*])-c1cc4c(cc1CC3N(C)CC2)OCO4,14.164158821105957,1 +N#Cc1c(N)cc2c(c1N)Cc1cc(N)ccc1O2,14.183496475219727,1 +[3*]O/C(O)=C1\C(C)=NC(S[11*])=C(C#N)C1[15*],14.195778846740723,1 +[7*]CCC[7*],14.197443008422852,4 +[14*]c1nc(S(=O)(=O)c2ccc(Br)cc2)c([14*])o1,14.200980186462402,1 +[1*]C(=O)[C@H](C)C[C@@H]([8*])O,14.217741012573242,1 +[13*][C@@H]1CCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1,14.217741012573242,1 +[7*]C1CN2[C@H]3C[C@@H]1[C@@H]([15*])[C@@H]2Cc1c3n(C)c2cc([16*])c([16*])cc12,14.219099044799805,1 +[8*]C(C)C1=COC[C@@H]2[C@H]1C[C@H]1c3c(c4ccccc4n3C)C[C@@H]2N1C,14.219099044799805,1 +[5*]N1Cc2[nH]c3ccccc3c2CC1[13*],14.237866401672363,2 +[8*]CC(=O)N/N=C/c1cc([16*])c([16*])c([16*])c1,14.245457649230957,1 +[14*]c1cc([16*])co1,14.251228332519531,2 +[14*]c1cc(O)c2cc3c(=O)cc([14*])oc3c([16*])c2n1,14.25913143157959,1 +[4*]CC1c2ccccc2CCCc2ccccc21,14.261872291564941,1 +[14*]c1cccc(C(=N)N)n1,14.265172004699707,1 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+CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(C)c1)Oc1ccc(Cl)cc1-3,14.326993942260742,1 +[15*]C1CCCN(C)C1=O,14.3317232131958,1 +[4*][C@@H](C[8*])[C@H]([8*])O,14.3317232131958,1 +[7*]CC1=CCc2ccccc2C1,14.334863662719727,1 +[9*]n1nc(C)c2c1N=C1CCCC(=O)C1C2c1cc(Br)c(O)c(Br)c1,14.354068756103516,1 +[4*]CCC[C@H](N)C(=O)O,14.358688354492188,1 +[5*]NC(=N)CCC,14.358688354492188,1 +[15*]C1(O)CCCC1,14.35987377166748,1 +[13*][C@H]1O[C@@H]2C[C@@H]3C(C)(C)CCC[C@@]31[C@@H]1[C@@H](O)C[C@H]3C(=C)C(=O)[C@@]21[C@@H]3O,14.365309715270996,1 +[16*]c1cc2nc(O)c(O)nc2cc1[N+](=O)[O-],14.374245643615723,1 +[4*]C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1,14.37761116027832,1 +[8*]CCCCN,14.384394645690918,1 +[14*]c1nc(O)c([N+](=O)[O-])c(O)n1,14.395505905151367,2 +[5*]N1c2ncc([14*])nc2C(N)=NS1(=O)=O,14.3980712890625,1 +[15*]C1C(=O)C2=C(CC1C)N=C(C)C([15*])C2[15*],14.427937507629395,1 +[7*]CCC,14.432435607910156,5 +[16*]c1cc2c(cc1I)OCO2,14.450779914855957,1 +[9*]n1c([14*])nc2c(N)nc(F)nc21,14.450779914855957,1 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+[15*][C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,14.601325035095215,2 +[5*]N1CCC(C2c3ncccc3CCc3cc(Cl)c4[nH]ccc4c32)CC1,14.60322093963623,1 +[14*]c1n[nH]c(O)c1[16*],14.604567527770996,1 +[8*]C(F)(F)C(F)(F)C(F)(F)F,14.604567527770996,1 +[14*]c1nc2ccc3[nH]ncc3c2c2c1CS(=O)(=O)CC2,14.608302116394043,1 +[7*]CCO,14.609920501708984,2 +[7*]CCC([8*])([8*])O,14.611063957214355,1 +[16*]c1cccc2c1C(=O)OC2=C(Br)Br,14.611380577087402,1 +[6*]C(=O)NN1C(=O)C([7*])SC1[13*],14.616560935974121,1 +[7*]C1CCC[C@@]2(C1=O)[C@@H]([15*])[C@@H]1CCCN1[C@@]21C(=O)c2cccc3cccc1c23,14.622653007507324,1 +[14*]c1c2[nH]c3ccccc3c2cc[n+]1CC#C,14.641959190368652,1 +[16*]c1ccc2cc3[n+](cc2c1[16*])CCc1cc2c(cc1-3)OCO2,14.658732414245605,1 +[16*]c1c([16*])c([16*])c2c(c1[16*])C[C@@H](C)[C@@H](C)[C@@H](O)c1cc3c(c([16*])c1-2)OCO3,14.660983085632324,1 +[16*]c1c(O)c(Cl)cc(Cl)c1Cl,14.662928581237793,1 +[7*]C(C)CP(=O)(OC)OC,14.663556098937988,1 +[7*]C1Nc2ccc(O)cc2/C1=N/O,14.66419506072998,1 +[13*][C@@H]1CC[C@@H](N)[C@H](F)CO1,14.66894817352295,1 +[16*]c1cccc2c(C)c[nH]c12,14.687628746032715,1 +[3*]O/N=C1\CC(C)(C)Nc2cc(F)c([16*])c(F)c21,14.687628746032715,1 +[9*]n1cnc2c(N)nc(N)nc21,14.696136474609375,2 +[14*]c1c([N+](=O)[O-])n2ccccc2[n+]1C,14.69627857208252,1 +[16*]c1ccc(/C=N/NC(=N)N(C)C)cc1,14.69627857208252,1 +[15*]C1C(C#N)=C(C)N=C(C)C1C#N,14.69995403289795,1 +[1*]C(=O)[C@]1(c2cc3c(cc2[16*])N(C)[C@H]2[C@]([15*])(O)[C@H]([15*])[C@]4([15*])CCCN5CC[C@]32[C@@H]54)C[C@@H]2CN(CCc3c1[nH]c1ccccc31)C[C@@]([15*])(O)C2,14.703993797302246,1 +[14*]c1sc2ccccc2c1[16*],14.710211753845215,1 +[5*]N1CCCC2(C1)C(=O)N1CCCN1C2=O,14.710211753845215,1 +[13*][C@@H]1Oc2ccc3c(c2O1)OCO3,14.713824272155762,1 +[14*]c1nccc2cc3c(cc12)OCO3,14.713824272155762,1 +[16*]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C,14.722683906555176,1 +[16*]c1ccc2c(c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,14.735152244567871,1 +[10*]N1C(=O)N[C@@H]([13*])[C@@H]([15*])[C@H]1C,14.746973991394043,1 +[16*]c1cc(O)c2c(=O)c3c([16*])c(O)c([16*])cc3oc2c1,14.758681297302246,1 +[16*]c1cc2c(cc1[16*])-c1c([16*])c([16*])cc3c1C(C2)N(C)CC3,14.763562202453613,1 +[1*]C(=O)C(=NOC)c1csc(N)n1,14.765318870544434,1 +[4*]CC1=C(C(=O)O)N2C(=O)C([15*])C2SC1,14.765318870544434,1 +[9*]n1nc(C)c2c1N=C1CC(C)(C)CC(=O)C1C2c1ccc2c(c1)OCO2,14.765948295593262,1 +[16*]c1cc2c(c(Cl)c1Cl)S(=O)(=O)C(CCC)=C2,14.76862621307373,1 +[13*]C12OC[C@@H]3[C@@H]([15*])[C@@H](C=C4C(=O)c5c(cc(O)c([16*])c5O)O[C@]431)C2=O,14.77397632598877,1 +[15*][C@@H]1[C@H]2COC3([15*])C(=O)[C@@H]1C=C1C(=O)c4c(cc(O)c([16*])c4O)O[C@]123,14.77397632598877,1 +[16*]c1ccc2oc3ccc([16*])cc3c2c1,14.777384757995605,1 +[15*][C@H]1CO[C@H]2[C@@H]1OC[C@H]2N=[N+]=[N-],14.789042472839355,1 +[9*]n1c(N=[N+]=[N-])cc(=O)n([9*])c1=O,14.791424751281738,1 +[9*]n1cnc2c(N)nc(C)nc21,14.798609733581543,1 +[13*]C1OC([n+]2ccc3c(C)c4[nH]c5ccccc5c4c(C)c3c2)C(O)C(O)C1O,14.800894737243652,1 +[7*]CCCS,14.801880836486816,1 +[13*][C@H]1O[C@@H](O)[C@H](O)[C@@H]1O,14.802887916564941,1 +[8*]CC(N)CC[C@H](N)C(=O)O,14.802887916564941,1 +[9*]n1ccc(=NCCCCCCCCC)cc1,14.80500316619873,1 +C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4,14.806967735290527,1 +[12*]S(=O)(=O)c1cc2cc(F)ccc2n1S(=O)(=O)c1ccccc1F,14.807768821716309,1 +[8*]C[n+]1cccc([16*])c1,14.811251640319824,1 +[12*]S(=O)(=O)C1(C)CC1,14.814074198404947,3 +[10*]N1C(=O)c2[nH]nc(C)c2C1c1cccc(Br)c1,14.820090293884277,1 +[7*]C([8*])C=O,14.8289213180542,1 +[16*]c1ccc2c3c(c(=O)[nH]c2c1)CCCN3,14.834029197692871,1 +[16*]c1cc[n+](CC)cc1,14.837361335754395,1 +[16*]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],14.837435404459635,3 +[7*]CC[C@@H](C[C@@H](N)C(=O)O)C(=O)O,14.84064769744873,1 +[16*]c1ccc2c(c1)C1(CCOCC1)c1[nH]c3cc(C#N)ccc3c1C2=O,14.860785484313965,1 +[8*][C+]([8*])[8*],14.871405601501465,1 +C(=N/N1CCOCC1)\c1ccsc1,14.871617317199707,1 +Cc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)o1,14.88959789276123,1 +[13*][C@H]1OC[C@H]([15*])[C@H]1[15*],14.889937400817871,1 +[14*]c1cc2c(s1)CCCC2,14.891348838806152,1 +[7*]CCCC1=CC(O)OC1=O,14.898776054382324,1 +[7*]C[C@H](C)CCCC([7*])C,14.898776054382324,1 +[8*]CCCCCCCCC,14.904614766438803,3 +CONc1nc2nonc2nc1NOC,14.906113624572754,1 +[16*]c1cc([N+](=O)[O-])c([16*])c([N+](=O)[O-])c1,14.911876678466797,2 +[6*]C(=O)CO,14.913665771484375,3 +[14*]c1ccc2c(n1)NC(=O)CS2,14.927481651306152,1 +[14*]c1nc2ccc(C#N)cc2cc1[16*],14.942229270935059,1 +[4*]CCC([8*])(O)C([8*])[8*],14.942229270935059,1 +[1*]C(=O)C[S+]([O-])c1nnc([14*])s1,14.944960594177246,1 +[16*]c1ccccc1C(=NOC)c1ccco1,14.958552360534668,1 +[15*][C@H]1[C@@](C)(O)[C@@H](C)[C@H]2O[C@@]13CC(OC)=C(OC)C(=O)C31COc3c4c(cc2c31)OCO4,14.960013389587402,1 +[4*]CCC([4*])C,14.962140083312988,1 +[9*]n1cnc2c(c1=O)c1nc3ccccc3nc1n2[9*],14.967803001403809,1 +[4*][C@@]1([15*])CCN(C)C1,14.97286605834961,2 +[14*]c1oc2c([16*])cccc2c(=O)c1[N+](=O)[O-],14.974154472351074,1 +[5*]N1CCCN([5*])C1[13*],14.97558879852295,1 +[15*]C1CCc2c([16*])cccc2C1,14.978743553161621,1 +[3*]O/N=C(\C)C[8*],14.978743553161621,1 +[14*]c1cn(C)cn1,14.98134740193685,3 +[15*][C@H]1C[C@@]23CC[C@]1([15*])[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(C)C3C5,14.982626914978027,1 +[7*]C1C(=O)N(CN(C)C)c2ccccc21,14.983551979064941,1 +[8*]CN(C)C,14.983551979064941,1 +[5*]NC1=Nc2ccc([N+](=O)[O-])cc2NC12C[C@H]1CCC(=O)N3CC[C@@H](C2)[C@@H]13,14.98679256439209,1 +[1*]C(=O)C1=C[C@H]([15*])[C@@H]([15*])[C@H]([13*])O1,14.987553596496582,1 +[16*]c1cn(C(C)=O)c2ccccc12,14.987553596496582,1 +[10*]N1Cc2ccccc2-c2c([16*])c3ccc([16*])cc3n2CCC1=O,15.00683307647705,1 +[14*]c1csc2cncn12,15.023955345153809,1 +[5*]N1CCCC12CCC2,15.023955345153809,1 +[1*]C(=O)[C@@](O)([C@@H]([4*])C)C(C)(C)O,15.024161338806152,1 +[4*]CC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12,15.024161338806152,1 +[15*][C@]1(C)[C@@H]2CC[C@]3(C)C(=C2C=C[C@H]1C(=C)C)CC[C@]3([15*])C,15.055632591247559,1 +[6*]C(=O)C[C@H]([8*])C,15.055632591247559,1 +[7*]CCCC1=CC[C@H]([15*])[C@]([15*])(C)C1,15.055632591247559,1 +[1*]C(=O)/C(=N/OC)c1csc(N)n1,15.05983829498291,1 +[15*]C1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12,15.05983829498291,1 +O=S(=O)(c1ccccc1)c1ccc(S(=O)(=O)c2ccccc2)nn1,15.060063362121582,1 +[7*]C1C(=O)OC([13*])OC1=O,15.064867973327637,1 +[16*]c1cc([N+](=O)[O-])ccc1C,15.0739107131958,1 +[6*]C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1[16*],15.0739107131958,1 +[5*]N1CC[C@@]2([15*])C[C@H]2C1,15.07827377319336,2 +[14*]c1oc2cc([16*])c([16*])cc2c1[16*],15.082393646240234,8 +[16*]c1ccc(Br)c([N+](=O)[O-])c1,15.097273826599121,1 +CC1C(=O)C2=CC(C)(C)C[C@]2(O)[C@@]2(C)C[C@@H](O)C12,15.097661018371582,1 +[7*]C(C)/C=N/n1c([14*])nnc1S,15.102049827575684,1 +[16*]c1cc(S(C)(=O)=O)c([16*])cc1C,15.102862358093262,1 +[6*]C(=O)C1=CC[C@@H]([15*])[C@@]2(S1)C(=O)Nc1cc(Br)ccc12,15.106804847717285,1 +[8*]CN1C(=O)C([15*])Cc2cc(C#N)cnc21,15.10965633392334,1 +[9*]n1c2ccccc2c2cc([14*])nc([14*])c21,15.118155479431152,1 +[15*][C@H]1C[C@@]2(CC[C@H]3C[C@@H]2C3(C)C)OC2=C1C(=O)C(C)(C)C(=O)C2(C)C,15.142611503601074,1 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mode 100644 data/smilesrnnhc_best_target9_coef1.0.csv create mode 100644 data/smilesrnnhc_worst_target9_coef1.0.csv diff --git a/data/README.md b/data/README.md index 78c28e8..2f1ab56 100644 --- a/data/README.md +++ b/data/README.md @@ -3,5 +3,6 @@ This directory contains several datasets used throughout the study. In summary: * `production_public.csv` contains information in regards to the molecule pairs presented to the participants of the study during the production runs (a bit over 5000 pairs). The binary label indicates whether the `smiles_j` compound was chosen (1) or not (0). * `pre_r{1, 2}.csv` contains responses for the first and second preliminary rounds of the study. Ratings from different participants are labeled on different columns. * `fragment_scores.csv` contains ~8000 fragments extracted using [BRICS](https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cmdc.200800178) from the training data, their associated MolSkill scores as well as their frequency. This was used as part of the analyses for Figure 6 in the main manuscript. +* `smilesrnnhc_{best|worst}_target9_coef1.0.csv` contains de novo generated molecules using the SMILES RNN algorithm and hill climbing optimization as made available by the [GuacaMol](https://github.com/BenevolentAI/guacamol_baselines) baselines python package. Generated molecules were biased to have MolSkill scores close to either `-9` or `9` (for `best` and `worst` files, respectively). The default RNN model accompanied by `SquaredModifier` score modifier class with a coefficient of `1.0` were used for these analyses. * `other_dbs/*.csv` contain data in regards to the analyses run for Figure 5 in the study. Specifically, NIBR-filtered compounds for ChEMBL, the FDA-approved DrugBank, and the GDB extracted sets are present here. * `assets/chembl_population_mean_std.csv` contains population level statistics that are used during default model training/evaluation for normalization of the descriptors used. \ No newline at end of file diff --git a/data/smilesrnnhc_best_target9_coef1.0.csv b/data/smilesrnnhc_best_target9_coef1.0.csv new file mode 100644 index 0000000..d004647 --- /dev/null +++ b/data/smilesrnnhc_best_target9_coef1.0.csv @@ -0,0 +1,501 @@ +smiles,scores +CC1Cc2nnc(Nc3cccc(F)c3)nc2CN1C(=O)C1CN(CCF)CC1N,-9.000027 +CC1CCC(c2nn(C)cc2Cl)NC(=O)C1,-8.999926 +CC(C)CN1CCC2(CC1)CCN(c1cnccn1)C2=O,-9.000353 +Cc1[nH]cnc1C(=O)Nc1nnc(C2CC2)[nH]1,-9.000376 +CCCC(=O)N1CCN(C(=O)c2nn(-c3ccc(Cl)cc3)nc2C)CC1,-8.999532 +CCCCC(=O)N1CCCN(Cn2nnc(-c3cccs3)n2)CC1,-8.999449 +CN(C)CCNC(=O)c1[nH]cnc1C(=O)N1CCN(c2ccccc2F)CC1,-8.999415 +CN(CCN1CCC2(CC1)C(=O)NC2=O)c1cccs1,-8.9993515 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data for r1 --- .pre-commit-config.yaml | 5 - data/other_dbs/chembl_maxphase.csv | 2387 +++++ data/other_dbs/dbfda-world-nibrfiltered.csv | 733 ++ data/other_dbs/gdb13-17-nibrfiltered.csv | 8617 +++++++++++++++++++ data/pre_r1.csv | 219 + data/pre_r2.csv | 221 + 6 files changed, 12177 insertions(+), 5 deletions(-) create mode 100644 data/other_dbs/chembl_maxphase.csv create mode 100644 data/other_dbs/dbfda-world-nibrfiltered.csv create mode 100644 data/other_dbs/gdb13-17-nibrfiltered.csv create mode 100644 data/pre_r1.csv create mode 100644 data/pre_r2.csv diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index b452187..735501d 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -11,11 +11,6 @@ repos: rev: 3.8.3 hooks: - id: flake8 -- repo: https://github.com/pycqa/isort - rev: 5.10.1 - hooks: - - id: isort - args: ["--profile", "black", "--filter-files"] - repo: local hooks: - id: pyright diff --git a/data/other_dbs/chembl_maxphase.csv b/data/other_dbs/chembl_maxphase.csv new file mode 100644 index 0000000..8bd4038 --- /dev/null +++ b/data/other_dbs/chembl_maxphase.csv @@ -0,0 +1,2387 @@ +standard_inchi_key,canonical_smiles,mw,qed,no_ro5_violations,rtb,max_phase,clean_smiles,SubstructureMatches,Min_N_O_filter,Frac_N_O,Covalent,SpecialMol,SeverityScore,SeverityComment +QYRYFNHXARDNFZ-UHFFFAOYSA-N,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.Cl,313.87,0.90,0,5,4,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1,no match,no match,0.15,0,0,0,CLEAR +KYYIDSXMWOZKMP-UHFFFAOYSA-N,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1,263.38,0.88,0,4,4,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1,no match,no match,0.15789473684210525,0,0,0,CLEAR +JFHJGXQFESYQGY-UHFFFAOYSA-N,COc1ccc(N2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)nc32)c(C)c1,404.47,0.72,0,4,2,COc1ccc(N2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)nc32)c(C)c1,no match,no match,0.26666666666666666,0,0,0,CLEAR +SGUAFYQXFOLMHL-ACJLOTCBSA-N,C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1,328.41,0.60,0,8,4,C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1,no 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match,0.047619047619047616,0,0,0,CLEAR +QHADVLVFMKEIIP-UHFFFAOYSA-N,Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1,552.54,0.27,2,6,2,Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1,no match,no match,0.21951219512195122,0,0,0,CLEAR +LIOLIMKSCNQPLV-UHFFFAOYSA-N,CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F,412.43,0.49,0,4,4,CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F,no match,no match,0.22580645161290322,0,0,0,CLEAR +HJQILFPVRNHTIG-UHFFFAOYSA-N,Cc1cccc(Oc2cnc(O)nc2)c1,202.21,0.81,0,2,2,Cc1cccc(Oc2cnc(O)nc2)c1,no match,no match,0.26666666666666666,0,0,0,CLEAR +HCYFGRCYSCXKNQ-UHFFFAOYSA-N,Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O,238.20,0.69,0,2,4,Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O,no match,no match,0.47058823529411764,0,0,0,CLEAR +WSXKZIDINJKWPM-IBGZLQDMSA-N,CNC(C)CCC=C(C)C.CNC(C)CCC=C(C)C.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O,492.65,0.59,0,4,4,CNC(C)CCC=C(C)C.CNC(C)CCC=C(C)C.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O,no match,no match,0.29411764705882354,0,0,0,CLEAR +UILOTUUZKGTYFQ-UHFFFAOYSA-N,CC(=O)O.NCc1ccc(S(N)(=O)=O)cc1,246.29,0.67,0,2,4,NCc1ccc(S(N)(=O)=O)cc1,no match,no match,0.3333333333333333,0,0,0,CLEAR +GNMUEVRJHCWKTO-FQEVSTJZSA-N,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2,492.00,0.37,1,4,2,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2,no match,no match,0.20588235294117646,0,0,0,CLEAR +OZPFIJIOIVJZMN-SFHVURJKSA-N,CNC(=O)c1ccc2cc([C@@]3(O)CCn4cncc43)ccc2c1,307.35,0.76,0,2,3,CNC(=O)c1ccc2cc([C@@]3(O)CCn4cncc43)ccc2c1,no match,no match,0.21739130434782608,0,0,0,CLEAR +VGYFMXBACGZSIL-MCBHFWOFSA-N,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1,421.47,0.50,0,8,4,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1,no match,no match,0.16129032258064516,0,0,0,CLEAR 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match,0.25806451612903225,0,0,0,CLEAR +JNAHVYVRKWKWKQ-CYBMUJFWSA-N,C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1,244.30,0.74,0,2,3,C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1,no match,no match,0.2777777777777778,0,0,0,CLEAR +HTQMVQVXFRQIKW-UHFFFAOYSA-N,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,440.46,0.39,0,7,3,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,no match,no match,0.2727272727272727,0,0,0,CLEAR +INDBQLZJXZLFIT-UHFFFAOYSA-N,COc1cc(NC(C)CCCN)c2ncccc2c1,259.35,0.84,0,6,4,COc1cc(NC(C)CCCN)c2ncccc2c1,no match,no match,0.21052631578947367,0,0,0,CLEAR +VRQMAABPASPXMW-UHFFFAOYSA-N,COc1cc(CCc2cc(NC(=O)c3ccc(N4CC(C)NC(C)C4)cc3)n[nH]2)cc(OC)c1,463.58,0.47,0,8,2,COc1cc(CCc2cc(NC(=O)c3ccc(N4CC(C)NC(C)C4)cc3)n[nH]2)cc(OC)c1,no match,no match,0.23529411764705882,0,0,0,CLEAR +FJHBVJOVLFPMQE-QFIPXVFZSA-N,CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,392.41,0.51,0,2,2,CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,no match,no match,0.2413793103448276,0,0,0,CLEAR +ZPMVNZLARAEGHB-UHFFFAOYSA-N,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.Cl,323.87,0.58,0,0,4,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,no match,no match,0.045454545454545456,0,0,0,CLEAR +COKMIXFXJJXBQG-NRFANRHFSA-N,CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O,440.61,0.38,0,14,4,CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O,no match,no match,0.23333333333333334,0,0,0,CLEAR +PCHPORCSPXIHLZ-UHFFFAOYSA-N,CN(C)CCOC(c1ccccc1)c1ccccc1.Cl,291.82,0.78,0,6,4,CN(C)CCOC(c1ccccc1)c1ccccc1,no match,no match,0.10526315789473684,0,0,0,CLEAR +WQVZLXWQESQGIF-WJKBNZMCSA-N,C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1.Cl,364.87,0.60,0,8,4,C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1,no match,no match,0.20833333333333334,0,0,0,CLEAR +VTLNPNNUIJHJQB-UHFFFAOYSA-N,Cn1nc(CO)nc1NCCCOc1cccc(CN2CCCCC2)c1,359.47,0.67,0,9,2,Cn1nc(CO)nc1NCCCOc1cccc(CN2CCCCC2)c1,no match,no match,0.2692307692307692,0,0,0,CLEAR +MTHORRSSURHQPZ-UHFFFAOYSA-N,CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O,324.38,0.75,0,6,2,CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O,no match,no match,0.20833333333333334,0,0,0,CLEAR +WTDWVLJJJOTABN-UHFFFAOYSA-N,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12,446.50,0.58,0,7,2,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12,no match,no match,0.22580645161290322,0,0,0,CLEAR +OBWASQILIWPZMG-QZMOQZSNSA-N,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,450.92,0.53,0,6,4,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,no match,no match,0.22580645161290322,0,0,0,CLEAR +BALLNEJQLSTPIO-UHFFFAOYSA-N,CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12,393.40,0.55,0,5,3,CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12,no match,no match,0.27586206896551724,0,0,0,CLEAR +HEMJJKBWTPKOJG-UHFFFAOYSA-N,Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,250.34,0.78,0,6,4,Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,no match,no match,0.16666666666666666,0,0,0,CLEAR +XEAOPVUAMONVLA-QGZVFWFLSA-N,NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1,520.89,0.43,1,9,2,NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1,no match,no match,0.23529411764705882,0,0,0,CLEAR +IIBRYYCFSIBSFT-UHFFFAOYSA-N,C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(OC)c(OCC)c1,482.58,0.29,1,9,1,C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(OC)c(OCC)c1,no match,no match,0.16666666666666666,0,0,0,CLEAR +DFJSJLGUIXFDJP-UHFFFAOYSA-N,CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1,473.94,0.54,0,7,2,CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1,no match,no match,0.24242424242424243,0,0,0,CLEAR +XYGVIBXOJOOCFR-BTJKTKAUSA-N,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.O=C(O)/C=C\C(=O)O,441.85,0.65,0,1,4,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,no match,no match,0.13043478260869565,0,0,0,CLEAR +JOGKUKXHTYWRGZ-UHFFFAOYSA-N,Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21,469.55,0.32,1,3,3,Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21,no match,no match,0.16666666666666666,0,0,0,CLEAR +XSMSNFMDVXXHGJ-UHFFFAOYSA-N,c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1,411.47,0.47,0,4,2,c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1,no match,no match,0.25806451612903225,0,0,0,CLEAR +SPCMQFLNOVTUBM-UHFFFAOYSA-N,CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2.CS(=O)(=O)O.CS(=O)(=O)O,477.63,0.77,0,2,3,CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2,no match,no match,0.15,0,0,0,CLEAR +VLYWMPOKSSWJAL-UHFFFAOYSA-N,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,280.31,0.80,0,4,4,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,no match,no match,0.3684210526315789,0,0,0,CLEAR +KQKPFRSPSRPDEB-UHFFFAOYSA-N,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,295.41,0.84,0,6,4,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,no match,no match,0.25,0,0,0,CLEAR +FEJVSJIALLTFRP-LJQANCHMSA-N,COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1,410.43,0.57,0,9,3,COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1,no match,no match,0.26666666666666666,0,0,0,CLEAR +FOPALECPEUVCTL-QMMMGPOBSA-N,CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)O,241.29,0.75,0,4,2,CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)O,no match,no match,0.29411764705882354,0,0,0,CLEAR +JRMGHBVACUJCRP-BTJKTKAUSA-N,COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1.O=C(O)/C=C\C(=O)O,566.59,0.37,1,8,3,COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1,no match,no match,0.21212121212121213,0,0,0,CLEAR +JDZOTSLZMQDFLG-BTJKTKAUSA-N,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1.O=C(O)/C=C\C(=O)O,393.57,0.74,1,4,4,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1,no match,no match,0.05,0,0,0,CLEAR +LNHWXBUNXOXMRL-VWLOTQADSA-N,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNC(C)C,433.51,0.47,0,5,3,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNC(C)C,no match,no match,0.21875,0,0,0,CLEAR +PUKBOVABABRILL-YZNIXAGQSA-N,Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F,581.65,0.29,2,6,4,Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F,no match,no match,0.11904761904761904,0,0,0,CLEAR +GGUSQTSTQSHJAH-UHFFFAOYSA-N,OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1,347.86,0.86,0,5,2,OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1,no match,no match,0.08333333333333333,0,0,0,CLEAR +OYFJQPXVCSSHAI-QFPUQLAESA-N,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.O=C(O)/C=C\C(=O)O,492.53,0.64,0,9,4,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,no match,no match,0.25925925925925924,0,0,0,CLEAR +JWEXHQAEWHKGCW-UHFFFAOYSA-N,Cl.OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1,441.90,0.69,0,6,4,OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1,no match,no match,0.1724137931034483,0,0,0,CLEAR +OTFDPNXIVHBTKW-UHFFFAOYSA-N,CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC.Cl,364.90,0.78,0,8,3,CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC,no match,no match,0.2727272727272727,0,0,0,CLEAR +HTMIBDQKFHUPSX-UHFFFAOYSA-N,CN1CCC(CN2c3ccccc3Sc3ccccc32)C1,296.44,0.82,0,2,4,CN1CCC(CN2c3ccccc3Sc3ccccc32)C1,no match,no match,0.09523809523809523,0,0,0,CLEAR +STTADZBLEUMJRG-IKNOHUQMSA-N,Br.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3.O,370.33,0.78,0,1,4,COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3,no match,no match,0.1,0,0,0,CLEAR +FIKPXCOQUIZNHB-WDEREUQCSA-N,C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1,355.37,0.65,0,0,1,C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1,no match,no match,0.2692307692307692,0,0,0,CLEAR +OANCEOSLKSTLTA-REWPJTCUSA-N,CN(C)C(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1ccc(O)c(CCO)c1)CC2,428.53,0.48,0,9,2,CN(C)C(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1ccc(O)c(CCO)c1)CC2,no match,no match,0.22580645161290322,0,0,0,CLEAR +DKYWVDODHFEZIM-NSHDSACASA-N,C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1,254.29,0.85,0,4,4,C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1,no match,no match,0.15789473684210525,0,0,0,CLEAR +DMJWENQHWZZWDF-PKOBYXMFSA-N,CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21,313.83,0.79,0,0,3,CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21,no match,no match,0.09090909090909091,0,0,0,CLEAR +OVBPIULPVIDEAO-LBPRGKRZSA-N,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,441.40,0.26,1,9,4,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,no match,no match,0.40625,0,0,0,CLEAR +CXOFVDLJLONNDW-UHFFFAOYSA-N,O=C1N=C(O)NC1(c1ccccc1)c1ccccc1,252.27,0.86,0,2,4,O=C1N=C(O)NC1(c1ccccc1)c1ccccc1,no match,no match,0.21052631578947367,0,0,0,CLEAR +WPFUFWIHMYZXSF-UHFFFAOYSA-N,CN1CCC(c2ccccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1,576.70,0.31,2,8,3,CN1CCC(c2ccccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1,no match,no match,0.21428571428571427,0,0,0,CLEAR +AWEZYKMQFAUBTD-UHFFFAOYSA-N,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1.Cl,371.93,0.88,0,5,4,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1,no match,no match,0.21739130434782608,0,0,0,CLEAR +XLLRLAABUFOJPC-UHFFFAOYSA-N,Cc1occc1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12,399.37,0.51,1,4,1,Cc1occc1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12,no match,no match,0.1724137931034483,0,0,0,CLEAR +DWSGTFTVBLXELC-RDYJJYPNSA-N,Br.CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(O)c1ccccc1)C2,356.26,0.86,0,3,4,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2,no match,no match,0.2,0,0,0,CLEAR +SKIVFJLNDNKQPD-UHFFFAOYSA-N,CC(=O)NS(=O)(=O)c1ccc(N)cc1,214.25,0.68,0,2,4,CC(=O)NS(=O)(=O)c1ccc(N)cc1,no match,no match,0.35714285714285715,0,0,0,CLEAR +YGULWPYYGQCFMP-UHFFFAOYSA-N,COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)C(O)C(O)C(=O)O,684.82,0.71,0,9,4,COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1,no match,no match,0.21052631578947367,0,0,0,CLEAR +BSQPTZYKCAULBH-UHFFFAOYSA-N,CN1CCC2(CC1)NCC(=O)N2Cc1ccccc1,259.35,0.86,0,2,2,CN1CCC2(CC1)NCC(=O)N2Cc1ccccc1,no match,no match,0.21052631578947367,0,0,0,CLEAR +NZQDWKCNBOELAI-KSFYIVLOSA-N,O=C(O)c1ccc(C(F)(F)F)cc1-c1ccc2c(c1)OC[C@H](Cc1ccccc1)[C@H]2O,428.41,0.59,1,4,2,O=C(O)c1ccc(C(F)(F)F)cc1-c1ccc2c(c1)OC[C@H](Cc1ccccc1)[C@H]2O,no match,no match,0.12903225806451613,0,0,0,CLEAR +WSMXIQXWHPSVDE-ZPJPNJFZSA-N,C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.CC(=O)O,567.79,0.38,1,5,4,C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,no match,no match,0.17142857142857143,0,0,0,CLEAR +PWHIUQBBGPGFFV-GOSISDBHSA-N,Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1,473.94,0.48,0,7,1,Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1,no match,no match,0.2727272727272727,0,0,0,CLEAR +QCMHGCDOZLWPOT-FMNCTDSISA-N,COc1ccccc1CC[C@@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1,379.54,0.78,0,6,1,COc1ccccc1CC[C@@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1,no match,no match,0.10714285714285714,0,0,0,CLEAR +HUPFGZXOMWLGNK-UHFFFAOYSA-N,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,250.20,0.86,0,2,4,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,no match,no match,0.16666666666666666,0,0,0,CLEAR +DBAKFASWICGISY-BTJKTKAUSA-N,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O,390.87,0.82,0,5,4,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,no match,no match,0.10526315789473684,0,0,0,CLEAR +YWPHCCPCQOJSGZ-UHFFFAOYSA-N,CCOc1ccccc1OCC1CNCCO1,237.30,0.84,0,5,4,CCOc1ccccc1OCC1CNCCO1,no match,no match,0.23529411764705882,0,0,0,CLEAR +MQJKPEGWNLWLTK-UHFFFAOYSA-N,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,248.31,0.79,0,2,4,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,no match,no match,0.23529411764705882,0,0,0,CLEAR +RBZNJGHIKXAKQE-UHFFFAOYSA-N,OC1CCC(Nc2nc(-c3ccccc3)nc3[nH]ccc23)CC1,308.39,0.69,0,3,2,OC1CCC(Nc2nc(-c3ccccc3)nc3[nH]ccc23)CC1,no match,no match,0.21739130434782608,0,0,0,CLEAR +SIFNOOUKXBRGGB-AREMUKBSSA-N,CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]2CCc3cc(O)ccc3C2)cc1,458.65,0.37,1,10,3,CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]2CCc3cc(O)ccc3C2)cc1,no match,no match,0.11764705882352941,0,0,0,CLEAR +NYORQUCSPQVLTE-UHFFFAOYSA-N,NC(=O)C1CCCC2c3cc(Cl)ccc3NC12,250.73,0.80,0,1,2,NC(=O)C1CCCC2c3cc(Cl)ccc3NC12,no match,no match,0.17647058823529413,0,0,0,CLEAR +JAUOIFJMECXRGI-UHFFFAOYSA-N,Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,310.83,0.79,0,0,4,Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,no match,no match,0.09090909090909091,0,0,0,CLEAR +QWZIZKOBUUSCLO-UHFFFAOYSA-L,O=C([O-])CCCO.O=C([O-])CCCO.[Mg+2],230.50,0.52,0,3,4,O=C(O)CCCO.O=C(O)CCCO,no match,no match,0.42857142857142855,0,0,0,CLEAR +JWJOTENAMICLJG-QWBYCMEYSA-N,C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F,528.54,0.43,2,2,4,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12,no match,no match,0.10810810810810811,0,0,0,CLEAR +DBXGGXLBTWZXBB-MRXNPFEDSA-N,O=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1[C@@H]1CCOc2c(F)cccc21,420.38,0.47,0,2,1,O=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1[C@@H]1CCOc2c(F)cccc21,no match,no match,0.25806451612903225,0,0,0,CLEAR +NXIPMBQVNTWEEX-UHFFFAOYSA-N,c1cncc(N2CCC3(CCCN3)C2)c1,203.29,0.75,0,1,1,c1cncc(N2CCC3(CCCN3)C2)c1,no match,no match,0.2,0,0,0,CLEAR +POGQSBRIGCQNEG-UHFFFAOYSA-N,NC(=O)c1cn(Cc2c(F)cccc2F)nn1,238.20,0.85,0,3,4,NC(=O)c1cn(Cc2c(F)cccc2F)nn1,no match,no match,0.29411764705882354,0,0,0,CLEAR +FSBMCTDYWXIBLM-UHFFFAOYSA-N,Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2,414.14,0.78,0,1,1,Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2,no match,no match,0.19047619047619047,0,0,0,CLEAR +DNTDOBSIBZKFCP-YDALLXLXSA-N,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O.Cl,327.85,0.87,0,5,4,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,no match,no match,0.19047619047619047,0,0,0,CLEAR +SIEYLFHKZGLBNX-UHFFFAOYSA-N,CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C.Cl,324.90,0.89,0,5,4,CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C,no match,no match,0.14285714285714285,0,0,0,CLEAR +PZFAZQUREQIODZ-LJQANCHMSA-N,O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1,448.53,0.62,0,5,3,O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1,no match,no match,0.2727272727272727,0,0,0,CLEAR +OGQDIIKRQRZXJH-UHFFFAOYSA-N,CNCCCC1c2ccccc2C=Cc2ccccc21.Cl,299.85,0.81,0,4,4,CNCCCC1c2ccccc2C=Cc2ccccc21,no match,no match,0.05,0,0,0,CLEAR +HZLAWYIBLZNRFZ-VXGBXAGGSA-N,O=C(O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)O,340.38,0.66,0,7,2,O=C(O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)O,no match,no match,0.3333333333333333,0,0,0,CLEAR +ABEJDMOBAFLQNJ-NHCUHLMSSA-N,COc1ccc([C@H]2CNC(=O)[C@H](Cc3cccc(C)c3)C2)cc1OC1CCCC1,393.53,0.77,0,6,2,COc1ccc([C@H]2CNC(=O)[C@H](Cc3cccc(C)c3)C2)cc1OC1CCCC1,no match,no match,0.13793103448275862,0,0,0,CLEAR +QKICWELGRMTQCR-UHFFFAOYSA-N,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O,515.87,0.76,0,8,4,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,no match,no match,0.13636363636363635,0,0,0,CLEAR +CBEQULMOCCWAQT-WOJGMQOQSA-N,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1,278.40,0.84,0,4,4,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1,no match,no match,0.09523809523809523,0,0,0,CLEAR +ICIJBYYMEBOTQP-UHFFFAOYSA-N,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O.Cl,620.17,0.27,1,10,1,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,no match,no match,0.24390243902439024,0,0,0,CLEAR +AIFGVDXMHWGOGJ-DIVCQZSQSA-N,C[C@]1(O)C[C@@](N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3ccncc3-4)cc2)C1,424.50,0.51,0,3,2,C[C@]1(O)C[C@@](N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3ccncc3-4)cc2)C1,no match,no match,0.1875,0,0,0,CLEAR +NMTRXBJYASHMND-UXTSPRGOSA-N,CN1CCN(c2ccccc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1.Cl,484.88,0.63,0,3,2,CN1CCN(c2ccccc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1,no match,no match,0.13793103448275862,0,0,0,CLEAR +RZJQGNCSTQAWON-UHFFFAOYSA-N,CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1,314.36,0.82,0,3,4,CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1,no match,no match,0.18181818181818182,0,0,0,CLEAR +VGGGPCQERPFHOB-RDBSUJKOSA-N,CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O,308.38,0.56,0,8,2,CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O,no match,no match,0.2727272727272727,0,0,0,CLEAR +IFKLAQQSCNILHL-QHAWAJNXSA-N,Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3,327.47,0.88,0,2,4,Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3,no match,no match,0.125,0,0,0,CLEAR +GNKGXQHHUUEYQV-BHIYHBOVSA-N,COc1cc2c(cc1OCCCF)CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21,365.49,0.75,0,7,2,COc1cc2c(cc1OCCCF)CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21,no match,no match,0.15384615384615385,0,0,0,CLEAR +DDFOUSQFMYRUQK-RCDICMHDSA-N,C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F,437.48,0.49,0,6,4,C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F,no match,no match,0.1935483870967742,0,0,0,CLEAR +PJMPHNIQZUBGLI-UHFFFAOYSA-N,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,336.48,0.79,0,6,4,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,no match,no match,0.12,0,0,0,CLEAR +NPJCURIANJMFEO-UHFFFAOYSA-N,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc2c(c(Nc3ccccc3S(=O)(=O)NC(C)C)n1)CCN2,635.84,0.26,2,10,1,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc2c(c(Nc3ccccc3S(=O)(=O)NC(C)C)n1)CCN2,no match,no match,0.26666666666666666,0,0,0,CLEAR +ZPFXAOWNKLFJDN-UHFFFAOYSA-N,CCN(CCCc1ccccc1)CCCc1ccccc1,281.44,0.65,0,9,4,CCN(CCCc1ccccc1)CCCc1ccccc1,no match,no match,0.047619047619047616,0,0,0,CLEAR +XGZZHZMWIXFATA-UEZBDDGYSA-N,CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,476.57,0.65,0,5,3,CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,no match,no match,0.2,0,0,0,CLEAR +JSZILQVIPPROJI-UHFFFAOYSA-N,CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O,404.51,0.68,0,6,4,CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O,no match,no match,0.2413793103448276,0,0,0,CLEAR +VJGFOYBQOIPQFY-XMMPIXPASA-N,Cc1ccc2c(NC[C@](O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2n1,462.49,0.46,1,6,3,Cc1ccc2c(NC[C@](O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2n1,no match,no match,0.12121212121212122,0,0,0,CLEAR +QJJBNCHSWFGXML-KEKPKEOLSA-N,Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1,494.56,0.46,1,4,2,Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1,no match,no match,0.1111111111111111,0,0,0,CLEAR +RIJLVEAXPNLDTC-UHFFFAOYSA-N,O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1,425.51,0.67,0,5,4,O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1,no match,no match,0.26666666666666666,0,0,0,CLEAR +FDBYIYFVSAHJLY-UHFFFAOYSA-N,CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O,435.23,0.64,0,4,3,CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O,no match,no match,0.3448275862068966,0,0,0,CLEAR +ZIAOVIPSKUPPQW-UHFFFAOYSA-N,Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O,425.75,0.69,0,4,4,Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O,no match,no match,0.27586206896551724,0,0,0,CLEAR +VTGPMVCGAVZLQI-UHFFFAOYSA-M,CC(C)Cc1ccc(C(C)C(=O)[O-])cc1.O.O.[Na+],264.30,0.82,0,4,4,CC(C)Cc1ccc(C(C)C(=O)O)cc1,no match,no match,0.13333333333333333,0,0,0,CLEAR +ZCJYUTQZBAIHBS-UHFFFAOYSA-N,Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1,455.41,0.28,1,8,4,Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1,no match,no match,0.1,0,0,0,CLEAR +PMQBICKXAAKXAY-HNCPQSOCSA-N,Cl.N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,430.31,0.84,0,3,4,N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,no match,no match,0.2222222222222222,0,0,0,CLEAR +WOHRHWDYFNWPNG-UHFFFAOYSA-N,CC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1,468.58,0.50,0,9,2,CC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1,no match,no match,0.21212121212121213,0,0,0,CLEAR +RDOIQAHITMMDAJ-UHFFFAOYSA-N,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,477.05,0.52,1,7,4,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,no match,no match,0.11764705882352941,0,0,0,CLEAR +FDEODCTUSIWGLK-RSAXXLAASA-N,COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.O=S(=O)(O)O,419.91,0.81,0,3,4,COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,no match,no match,0.14285714285714285,0,0,0,CLEAR +USSIQXCVUWKGNF-KRWDZBQOSA-N,CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1,309.45,0.76,0,7,3,CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1,no match,no match,0.08695652173913043,0,0,0,CLEAR +KCFYEAOKVJSACF-UHFFFAOYSA-N,CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12,477.42,0.38,1,7,3,CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12,no match,no match,0.1724137931034483,0,0,0,CLEAR +RHLJLALHBZGAFM-UHFFFAOYSA-N,CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1,373.46,0.86,0,5,3,CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1,no match,no match,0.2962962962962963,0,0,0,CLEAR +LTVKZVGAALCRFW-UHFFFAOYSA-N,NCC(=O)Nc1cncc(-c2nn3c(=O)cc(N4CCNCC4)nc3s2)c1,386.44,0.55,0,4,2,NCC(=O)Nc1cncc(-c2nn3c(=O)cc(N4CCNCC4)nc3s2)c1,no match,no match,0.37037037037037035,0,0,0,CLEAR +NBRBXGKOEOGLOI-UHFFFAOYSA-N,COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C,493.59,0.44,0,5,4,COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C,no match,no match,0.22857142857142856,0,0,0,CLEAR +HHZIURLSWUIHRB-UHFFFAOYSA-N,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,529.53,0.27,2,6,4,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,no match,no match,0.20512820512820512,0,0,0,CLEAR +NFEIBWMZVIVJLQ-UHFFFAOYSA-N,Cc1cccc(C)c1OCC(C)N.Cl,215.72,0.77,0,3,4,Cc1cccc(C)c1OCC(C)N,no match,no match,0.15384615384615385,0,0,0,CLEAR +ACVMJAJGCQUPKX-LIOBNPLQSA-N,Cl.c1ccc2cc([C@]34CNC[C@H]3C4)ccc2c1,245.75,0.76,0,1,2,c1ccc2cc([C@]34CNC[C@H]3C4)ccc2c1,no match,no match,0.0625,0,0,0,CLEAR +GWVQGVCXFNYGFP-PFHKOEEOSA-N,CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O,376.42,0.57,0,5,2,CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O,no match,no match,0.37037037037037035,0,0,0,CLEAR +WBXPDJSOTKVWSJ-ZDUSSCGKSA-N,Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1,427.42,0.29,1,9,4,Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1,no match,no match,0.3548387096774194,0,0,0,CLEAR +SJUWEPZBTXEUMU-UHFFFAOYSA-N,Br.O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O,495.60,0.80,0,4,2,O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O,no match,no match,0.25,0,0,0,CLEAR +JLCCNYVTIWRPIZ-NRFANRHFSA-N,CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1,452.56,0.58,0,7,2,CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1,no match,no match,0.2727272727272727,0,0,0,CLEAR +FJPYVLNWWICYDW-UHFFFAOYSA-M,O=C1N=C([O-])NC1(c1ccccc1)c1ccccc1.[Na+],274.25,0.86,0,2,4,O=C1N=C(O)NC1(c1ccccc1)c1ccccc1,no match,no match,0.21052631578947367,0,0,0,CLEAR +AZEXWHKOMMASPA-UHFFFAOYSA-N,Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1,392.46,0.41,1,5,2,Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1,no match,no match,0.16666666666666666,0,0,0,CLEAR +PRNXOFBDXNTIFG-FQEVSTJZSA-N,Cc1[nH]nc(C(F)(F)F)c1Cc1sc2c(c1C(=O)N1C[C@](C)(O)CO1)c(=O)n(C)c(=O)n2C(C)C,515.51,0.55,1,4,1,Cc1[nH]nc(C(F)(F)F)c1Cc1sc2c(c1C(=O)N1C[C@](C)(O)CO1)c(=O)n(C)c(=O)n2C(C)C,no match,no match,0.2857142857142857,0,0,0,CLEAR +FWZAWAUZXYCBKZ-NSHDSACASA-N,COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn([C@@H](C)C(F)(F)F)c(N)c2C(N)=O)cc1,479.43,0.45,0,7,3,COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn([C@@H](C)C(F)(F)F)c(N)c2C(N)=O)cc1,no match,no match,0.23529411764705882,0,0,0,CLEAR +WOHSQDNIXPEQAE-QBKVZTCDSA-M,CCCCCNC(=O)c1coc([C@@H]2[C@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)[O-])n1.[Na+],462.52,0.51,0,11,2,CCCCCNC(=O)c1coc([C@H]2[C@@H](Cc3ccccc3CCC(=O)O)[C@@H]3CC[C@H]2O3)n1,no match,no match,0.21875,0,0,0,CLEAR +ORQZQBUNAMJFCY-UHFFFAOYSA-N,CCS(=O)(=O)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2,469.57,0.55,1,7,2,CCS(=O)(=O)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2,no match,no match,0.15625,0,0,0,CLEAR +PKVZBNCYEICAQP-GSTSRXQZSA-N,CN[C@@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C.Cl,203.76,0.63,0,1,3,CN[C@@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C,no match,no match,0.08333333333333333,0,0,0,CLEAR +HUTHJVYJUPXHDF-DEOSSOPVSA-N,CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](c1ccccc1)N1CCN(CC2CC2)CC1,527.55,0.42,2,8,1,CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](c1ccccc1)N1CCN(CC2CC2)CC1,no match,no match,0.10810810810810811,0,0,0,CLEAR +FJQXCDYVZAHXNS-UHFFFAOYSA-N,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.Cl,345.91,0.76,0,7,4,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,no match,no match,0.08695652173913043,0,0,0,CLEAR +KVUAALJSMIVURS-QNTKWALQSA-L,Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2],511.51,0.21,1,10,4,Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O,no match,no match,0.4117647058823529,0,0,0,CLEAR +HIFJCPQKFCZDDL-ACWOEMLNSA-N,CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O,360.49,0.35,0,8,4,CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O,no match,no match,0.15384615384615385,0,0,0,CLEAR +JAYGOFBXDFAXBW-CYEKYUJNSA-N,C/C1=C/C[C@@H](/C(C)=C/c2cc(C)on2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)/C=C\C1,473.61,0.48,0,2,1,C/C1=C/C[C@@H](/C(C)=C/c2cc(C)on2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)/C=C\C1,no match,no match,0.20588235294117646,0,0,0,CLEAR +WIMWMKZEIBHDTH-UHFFFAOYSA-N,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21.Cl,351.32,0.82,0,4,4,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,no match,no match,0.09090909090909091,0,0,0,CLEAR +SUYRLXYYZQTJHF-VMBLUXKRSA-N,CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)[C@@H]12,690.86,0.40,2,7,4,CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)[C@@H]12,no match,no match,0.2708333333333333,0,0,0,CLEAR +GNKGXQHHUUEYQV-WTHAECTESA-N,COc1cc2c(cc1OCCC[18F])CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21,364.49,0.75,0,7,2,COc1cc2c(cc1OCCC[18F])CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21,no match,no match,0.15384615384615385,0,0,0,CLEAR +MZYVOFLIPYDBGD-MLZQUWKJSA-N,C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.O.O,384.43,0.65,0,8,4,C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,no match,no match,0.28,0,0,0,CLEAR +JJZFWROHYSMCMU-UHFFFAOYSA-N,O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1,353.45,0.78,0,3,3,O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1,no match,no match,0.2,0,0,0,CLEAR +MUZRGKSNUTWRAF-BHQIMSFRSA-M,O=C([O-])C[C@H]1CC[C@H](c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1.[Na+],477.46,0.44,1,6,2,O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1,no match,no match,0.15151515151515152,0,0,0,CLEAR +FKSFKBQGSFSOSM-QFIPXVFZSA-N,CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21,526.69,0.33,1,7,1,CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21,no match,no match,0.20512820512820512,0,0,0,CLEAR +AZAANWYREOQRFB-SETSBSEESA-N,O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21,557.60,0.45,1,4,2,O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21,no match,no match,0.1951219512195122,0,0,0,CLEAR +IKENVDNFQMCRTR-UHFFFAOYSA-N,Cc1nc2c([nH]1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1-2,498.59,0.30,1,4,4,Cc1nc2c([nH]1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1-2,no match,no match,0.15789473684210525,0,0,0,CLEAR +DERZBLKQOCDDDZ-JLHYYAGUSA-N,C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1,368.52,0.60,1,6,4,C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1,no match,no match,0.07142857142857142,0,0,0,CLEAR +FZNXAQMQVKBXDR-UHFFFAOYSA-N,CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1.Cl.Cl,366.36,0.78,0,7,4,CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1,no match,no match,0.2,0,0,0,CLEAR +HJOCKFVCMLCPTP-UHFFFAOYSA-N,CCOc1ccccc1OCC1CNCCO1.Cl,273.76,0.84,0,5,4,CCOc1ccccc1OCC1CNCCO1,no match,no match,0.23529411764705882,0,0,0,CLEAR +LPEPZBJOKDYZAD-UHFFFAOYSA-N,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,281.23,0.89,0,3,4,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,no match,no match,0.15,0,0,0,CLEAR +NEMGRZFTLSKBAP-LBPRGKRZSA-N,C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O,302.35,0.83,0,7,4,C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O,no match,no match,0.18181818181818182,0,0,0,CLEAR +YCOYDOIWSSHVCK-UHFFFAOYSA-N,Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,346.82,0.56,1,4,3,Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,no match,no match,0.16,0,0,0,CLEAR +ILAYIAGXTHKHNT-UHFFFAOYSA-N,Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1,329.41,0.72,0,4,3,Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1,no match,no match,0.2,0,0,0,CLEAR +MHNSPTUQQIYJOT-UHFFFAOYSA-N,CN(C)CCC=C1c2ccccc2COc2ccccc21.Cl,315.84,0.84,0,3,4,CN(C)CCC=C1c2ccccc2COc2ccccc21,no match,no match,0.09523809523809523,0,0,0,CLEAR +SYCBXBCPLUFJID-UHFFFAOYSA-N,CCCCOc1ccc(OCCCN2CCOCC2)cc1.Cl,329.87,0.66,0,9,4,CCCCOc1ccc(OCCCN2CCOCC2)cc1,no match,no match,0.19047619047619047,0,0,0,CLEAR +BPQMGSKTAYIVFO-UHFFFAOYSA-N,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1,421.31,0.66,0,4,4,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1,no match,no match,0.18518518518518517,0,0,0,CLEAR +KURQKNMKCGYWRJ-HNNXBMFYSA-N,Cc1ccc(-c2nc(N)nc3c2nnn3Cc2cccc(CO[C@H]3CCOC3)n2)o1,407.43,0.51,0,6,2,Cc1ccc(-c2nc(N)nc3c2nnn3Cc2cccc(CO[C@H]3CCOC3)n2)o1,no match,no match,0.3333333333333333,0,0,0,CLEAR +IQPSEEYGBUAQFF-UHFFFAOYSA-N,COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,383.38,0.68,0,7,4,COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,no match,no match,0.2692307692307692,0,0,0,CLEAR +UFIVBRCCIRTJTN-UHFFFAOYSA-N,N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1,424.54,0.58,1,7,4,N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1,no match,no match,0.125,0,0,0,CLEAR +TXEIIPDJKFWEEC-UHFFFAOYSA-N,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1,308.12,0.76,0,2,4,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1,no match,no match,0.2,0,0,0,CLEAR +RFHAOTPXVQNOHP-UHFFFAOYSA-N,OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,306.28,0.75,0,5,4,OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,no match,no match,0.3181818181818182,0,0,0,CLEAR +HZHXFIDENGBQFQ-FTBISJDPSA-N,CC(=O)O.CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2,452.55,0.52,0,6,3,CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2,no match,no match,0.1724137931034483,0,0,0,CLEAR +CXOXHMZGEKVPMT-UHFFFAOYSA-N,CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21,300.75,0.76,0,1,4,CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21,no match,no match,0.19047619047619047,0,0,0,CLEAR +SADQVAVFGNTEOD-UHFFFAOYSA-N,c1ccc2c(CCC3CCNCC3)c[nH]c2c1,228.34,0.83,0,3,4,c1ccc2c(CCC3CCNCC3)c[nH]c2c1,no match,no match,0.11764705882352941,0,0,0,CLEAR +RGCVKNLCSQQDEP-UHFFFAOYSA-N,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,403.98,0.79,0,6,4,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,no match,no match,0.14814814814814814,0,0,0,CLEAR +QVDYQHXNAQHIKH-TZIWHRDSSA-N,O=C(O)c1ccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(OC(F)F)cc3O2)cc1,559.47,0.36,2,7,2,O=C(O)c1ccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(OC(F)F)cc3O2)cc1,no match,no match,0.2,0,0,0,CLEAR +MQBBSMNIRWXALO-UHFFFAOYSA-N,CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12.Cl,364.28,0.80,0,3,2,CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12,no match,no match,0.17391304347826086,0,0,0,CLEAR +ZUFVXZVXEJHHBN-UHFFFAOYSA-N,Cl.Nc1c2c(nc3ccccc13)CCCC2,234.73,0.71,0,0,4,Nc1c2c(nc3ccccc13)CCCC2,no match,no match,0.13333333333333333,0,0,0,CLEAR +HCDMJFOHIXMBOV-UHFFFAOYSA-N,CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21,487.51,0.57,0,6,4,CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21,no match,no match,0.2571428571428571,0,0,0,CLEAR +QYNUQALWYRSVHF-OLZOCXBDSA-N,Nc1nc(=O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CN21,457.45,0.31,1,7,3,Nc1nc(=O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CN21,no match,no match,0.3939393939393939,0,0,0,CLEAR +ZHNFLHYOFXQIOW-LPYZJUEESA-N,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O.O.O=S(=O)(O)O,782.96,0.88,0,4,4,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,no match,no match,0.16666666666666666,0,0,0,CLEAR +MOXXQFNQDDSJHT-UHFFFAOYSA-N,CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(F)(F)O4)n2)c1,474.40,0.41,0,7,2,CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(F)(F)O4)n2)c1,no match,no match,0.29411764705882354,0,0,0,CLEAR +ULBPPCHRAVUQMC-RWOHWRPJSA-N,O=C(O)C(O)C(O)C(=O)O.OC[C@H]1CNC[C@@H](O)[C@@H]1O,297.26,0.34,0,1,2,OC[C@H]1CNC[C@@H](O)[C@@H]1O,no match,no match,0.4,0,0,0,CLEAR +ZXKXJHAOUFHNAS-UHFFFAOYSA-N,CCNC(C)Cc1cccc(C(F)(F)F)c1.Cl,267.72,0.84,0,4,4,CCNC(C)Cc1cccc(C(F)(F)F)c1,no match,no match,0.0625,0,0,0,CLEAR +QMQBBUPJKANITL-MYXGOWFTSA-N,CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C.Cl,375.94,0.67,0,8,4,CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C,no match,no match,0.12,0,0,0,CLEAR +PGLIUCLTXOYQMV-GHVWMZMZSA-N,Cl.Cl.O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,461.82,0.70,0,8,4,O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,no match,no match,0.18518518518518517,0,0,0,CLEAR +ALANRBCCCQEPFZ-UHFFFAOYSA-N,C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc2nc(Br)cnc2c1,539.43,0.25,2,6,1,C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc2nc(Br)cnc2c1,no match,no match,0.16666666666666666,0,0,0,CLEAR +PGLIUCLTXOYQMV-UHFFFAOYSA-N,Cl.Cl.O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,461.82,0.70,0,8,4,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,no match,no match,0.18518518518518517,0,0,0,CLEAR +DGVCEXQFNYYRQI-BTJKTKAUSA-N,CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2.O=C(O)/C=C\C(=O)O,576.66,0.62,0,4,1,CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2,no match,no match,0.2647058823529412,0,0,0,CLEAR +MCPKSFINULVDNX-UHFFFAOYSA-N,Cc1ccc(O)c(-n2nc3ccccc3n2)c1,225.25,0.69,0,1,3,Cc1ccc(O)c(-n2nc3ccccc3n2)c1,no match,no match,0.23529411764705882,0,0,0,CLEAR +HYYBABOKPJLUIN-UHFFFAOYSA-N,Cc1cccc(Nc2ccccc2C(=O)O)c1C,241.29,0.86,0,3,4,Cc1cccc(Nc2ccccc2C(=O)O)c1C,no match,no match,0.16666666666666666,0,0,0,CLEAR +VCKUSRYTPJJLNI-UHFFFAOYSA-N,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC,387.44,0.83,0,4,4,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC,no match,no match,0.32142857142857145,0,0,0,CLEAR +SYTBZMRGLBWNTM-SNVBAGLBSA-N,C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1,244.26,0.89,0,3,3,C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1,no match,no match,0.1111111111111111,0,0,0,CLEAR +XUYURJQIMYCWBB-UHFFFAOYSA-N,O=C(Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1)C1CC1,335.34,0.79,0,4,1,O=C(Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1)C1CC1,no match,no match,0.24,0,0,0,CLEAR +DIKSYHCCYVYKRO-UHFFFAOYSA-N,CCc1cccc2c1c(O)c(C(=O)N(CC)c1ccccc1)c(=O)n2C,350.42,0.78,0,4,2,CCc1cccc2c1c(O)c(C(=O)N(CC)c1ccccc1)c(=O)n2C,no match,no match,0.19230769230769232,0,0,0,CLEAR +RMMXTBMQSGEXHJ-UHFFFAOYSA-N,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,231.30,0.78,0,2,4,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,no match,no match,0.23529411764705882,0,0,0,CLEAR +BALXUFOVQVENIU-KXNXZCPBSA-N,CN[C@@H](C)[C@@H](O)c1ccccc1.Cl,201.70,0.71,0,3,4,CN[C@@H](C)[C@@H](O)c1ccccc1,no match,no match,0.16666666666666666,0,0,0,CLEAR +WEYVCQFUGFRXOM-UHFFFAOYSA-N,CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1,339.51,0.83,0,4,3,CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1,no match,no match,0.125,0,0,0,CLEAR +NXLUTEDAEFXMQR-BJKOFHAPSA-N,O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12,619.99,0.23,2,5,2,O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12,no match,no match,0.11627906976744186,0,0,0,CLEAR +JUQLTPCYUFPYKE-UHFFFAOYSA-N,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,477.58,0.38,1,5,2,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,no match,no match,0.11764705882352941,0,0,0,CLEAR +XCPXNPBILMXKNX-UHFFFAOYSA-N,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.O=P(O)(O)O,504.48,0.35,0,10,4,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,no match,no match,0.2,0,0,0,CLEAR +BEMNJULZEQTDJY-UHFFFAOYSA-N,Cc1nc2ccc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2[nH]1,356.39,0.43,0,3,2,Cc1nc2ccc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2[nH]1,no match,no match,0.25925925925925924,0,0,0,CLEAR +XAGMUUZPGZWTRP-ZETCQYMHSA-N,C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,318.30,0.88,0,2,3,C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,no match,no match,0.2608695652173913,0,0,0,CLEAR +NMMVKSMGBDRONO-UHFFFAOYSA-N,Cc1cccn2c(=O)c(-c3nnn[n-]3)cnc12.[K+],266.31,0.64,0,1,4,Cc1cccn2c(=O)c(-c3nnn[nH]3)cnc12,no match,no match,0.4117647058823529,0,0,0,CLEAR +OCUKPFWNSAAHRP-QZTJIDSGSA-N,COC[C@@]1(C)CCCN2CCc3c(oc4ccccc34)[C@@H]21,285.39,0.84,0,2,2,COC[C@@]1(C)CCCN2CCc3c(oc4ccccc34)[C@@H]21,no match,no match,0.14285714285714285,0,0,0,CLEAR +RHWKPHLQXYSBKR-BMIGLBTASA-N,C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N21,419.38,0.78,0,3,4,C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,no match,no match,0.26666666666666666,0,0,0,CLEAR +DRLFMBDRBRZALE-UHFFFAOYSA-N,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,232.28,0.84,0,4,4,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,no match,no match,0.23529411764705882,0,0,0,CLEAR +YUAALFPUEOYPNX-UHFFFAOYSA-N,CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1,516.07,0.47,1,8,1,CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1,no match,no match,0.2571428571428571,0,0,0,CLEAR +BIAVGWDGIJKWRM-FQEVSTJZSA-N,CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,382.46,0.48,1,5,2,CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,no match,no match,0.13793103448275862,0,0,0,CLEAR +KSERXGMCDHOLSS-LJQANCHMSA-N,CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1,433.34,0.44,0,7,2,CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1,no match,no match,0.20689655172413793,0,0,0,CLEAR +WYDUSKDSKCASEF-UHFFFAOYSA-N,OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1,287.45,0.89,0,5,4,OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1,no match,no match,0.09523809523809523,0,0,0,CLEAR +SGJLSPUSUBJWHO-UHFFFAOYSA-N,CC(=O)c1c(C)c2cnc(Nc3ccc(C4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,446.56,0.57,0,5,2,CC(=O)c1c(C)c2cnc(Nc3ccc(C4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,no match,no match,0.24242424242424243,0,0,0,CLEAR +MRWFZSLZNUJVQW-DEOSSOPVSA-N,CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O,439.58,0.41,1,11,3,CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O,no match,no match,0.16129032258064516,0,0,0,CLEAR +OIDYMQICWGYEDR-UHFFFAOYSA-N,COCCOc1cc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(OCCOC)c1,531.65,0.21,2,12,1,COCCOc1cc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(OCCOC)c1,no match,no match,0.1794871794871795,0,0,0,CLEAR +HWXIGFIVGWUZAO-UHFFFAOYSA-N,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,266.26,0.68,0,2,3,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,no match,no match,0.42105263157894735,0,0,0,CLEAR +BQCSIJGCWZAHPG-UHFFFAOYSA-N,COc1ccc(S(=O)(=O)NCc2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)cc1.O=S(=O)(O)O,557.69,0.60,0,9,2,COc1ccc(S(=O)(=O)NCc2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)cc1,no match,no match,0.21875,0,0,0,CLEAR +MUNWOYRHJPWQNE-GMFUQMJFSA-N,COC[C@H]1CN(C(=O)[C@]2(F)CN(C3CCCC3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1,675.76,0.33,2,9,2,COC[C@H]1CN(C(=O)[C@]2(F)CN(C3CCCC3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1,no match,no match,0.16666666666666666,0,0,0,CLEAR +WQGVHOVEXMOLOK-UHFFFAOYSA-N,COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4ccccc34)n2)cc(OC)c1OC,377.40,0.50,0,6,3,COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4ccccc34)n2)cc(OC)c1OC,no match,no match,0.25,0,0,0,CLEAR +VBTUJTGLLREMNW-UHFFFAOYSA-N,O=C(c1cc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)ccc1F)N1CCN(c2ncccn2)CC1,478.46,0.48,0,4,2,O=C(c1cc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)ccc1F)N1CCN(c2ncccn2)CC1,no match,no match,0.2571428571428571,0,0,0,CLEAR +BQENDLAVTKRQMS-SBBGFIFASA-L,CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C.[Na+].[Na+],614.73,0.35,2,5,4,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,no match,no match,0.17073170731707318,0,0,0,CLEAR +CYXKNKQEMFBLER-UHFFFAOYSA-N,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1,277.50,0.74,1,4,4,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1,no match,no match,0.05,0,0,0,CLEAR +AOCDRSSVFUCURK-UHFFFAOYSA-N,O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1,296.32,0.79,0,5,2,O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1,no match,no match,0.18181818181818182,0,0,0,CLEAR +NTJOBXMMWNYJFB-UHFFFAOYSA-N,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,369.49,0.70,0,7,4,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,no match,no match,0.28,0,0,0,CLEAR +KQOXLKOJHVFTRN-UHFFFAOYSA-N,Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1,381.35,0.58,0,6,2,Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1,no match,no match,0.2222222222222222,0,0,0,CLEAR +WGMYEOIMVYADRJ-UHFFFAOYSA-N,CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1,293.44,0.78,0,7,4,CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1,no match,no match,0.2,0,0,0,CLEAR +XUKROCVZGZNGSI-CQSZACIVSA-N,C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1,313.40,0.83,0,6,1,C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1,no match,no match,0.21739130434782608,0,0,0,CLEAR +KTMLZVUAXJERAT-UHFFFAOYSA-N,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1.Cl,423.95,0.71,0,7,1,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1,no match,no match,0.2857142857142857,0,0,0,CLEAR +FLEVIENZILQUKB-XTWQNQIISA-N,CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC[C@H]4CC[C@H](C(=O)OC)CC4)nc32)[C@H](O)[C@@H]1O,486.53,0.33,1,5,3,CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC[C@H]4CC[C@H](C(=O)OC)CC4)nc32)[C@H](O)[C@@H]1O,no match,no match,0.34285714285714286,0,0,0,CLEAR +ZLNYUCXXSDDIFU-UHFFFAOYSA-N,CC(C)(C(N)=O)C1CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCO2)CC1,682.53,0.31,2,8,2,CC(C)(C(N)=O)C1CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCO2)CC1,no match,no match,0.13333333333333333,0,0,0,CLEAR +CNPVJJQCETWNEU-CYFREDJKSA-N,COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C,533.64,0.55,1,6,3,COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C,no match,no match,0.18421052631578946,0,0,0,CLEAR +BGBVSGSIXIIREO-UHFFFAOYSA-N,O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1,329.44,0.84,0,4,2,O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1,no match,no match,0.20833333333333334,0,0,0,CLEAR +HEAIZQNMNCHNFD-UHFFFAOYSA-N,COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1,383.41,0.46,0,5,2,COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1,no match,no match,0.2413793103448276,0,0,0,CLEAR +TWLWOOPCEXYVBE-UHFFFAOYSA-N,Cc1nc2ccc(F)cc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1,420.35,0.47,0,3,1,Cc1nc2ccc(F)cc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1,no match,no match,0.2,0,0,0,CLEAR +BLFQGGGGFNSJKA-XHXSRVRCSA-N,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl,342.70,0.81,1,2,4,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,no match,no match,0.05,0,0,0,CLEAR +FDLYAMZZIXQODN-UHFFFAOYSA-N,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1,434.47,0.68,0,4,4,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1,no match,no match,0.21875,0,0,0,CLEAR +CUHVIMMYOGQXCV-NSHDSACASA-N,Cc1cccc([C@H](C)c2c[nH]cn2)c1C,200.28,0.79,0,2,4,Cc1cccc([C@H](C)c2c[nH]cn2)c1C,no match,no match,0.13333333333333333,0,0,0,CLEAR +ADGGYDAFIHSYFI-UHFFFAOYSA-N,Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1,411.39,0.80,0,3,2,Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1,no match,no match,0.3103448275862069,0,0,0,CLEAR +GSDSWSVVBLHKDQ-JTQLQIEISA-N,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,361.37,0.87,0,2,4,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,no match,no match,0.2692307692307692,0,0,0,CLEAR +ZRCVYEYHRGVLOC-HYARGMPZSA-N,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN,389.39,0.73,0,5,4,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN,no match,no match,0.32142857142857145,0,0,0,CLEAR +VBGLYOIFKLUMQG-UHFFFAOYSA-N,CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2,310.44,0.73,1,4,3,CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2,no match,no match,0.08695652173913043,0,0,0,CLEAR +JIVSXRLRGOICGA-UHFFFAOYSA-N,CN(C)CCCN1c2ccccc2Sc2ccccc21.Cl,320.89,0.83,0,4,4,CN(C)CCCN1c2ccccc2Sc2ccccc21,no match,no match,0.1,0,0,0,CLEAR +BFUJHVVEMMWLHC-UHFFFAOYSA-N,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,388.85,0.79,0,5,4,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,no match,no match,0.2222222222222222,0,0,0,CLEAR +BTDHTARYCBHHPJ-UHFFFAOYSA-N,CCCN(c1ccncc1F)n1cc(C)c2ccccc21,283.35,0.72,0,4,2,CCCN(c1ccncc1F)n1cc(C)c2ccccc21,no match,no match,0.14285714285714285,0,0,0,CLEAR +YNPFMWCWRVTGKJ-UHFFFAOYSA-N,CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl,300.83,0.72,0,0,4,CN1CCN2c3ccccc3Cc3ccccc3C2C1,no match,no match,0.1,0,0,0,CLEAR +QDPVYZNVVQQULH-UHFFFAOYSA-N,CC(O)C(=O)O.CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1.O,500.53,0.49,0,2,2,CC(O)C(=O)O.CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1,no match,no match,0.2857142857142857,0,0,0,CLEAR +FSVJFNAIGNNGKK-KRWDZBQOSA-N,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3[C@@H]2C1,312.41,0.80,0,1,1,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3[C@@H]2C1,no match,no match,0.17391304347826086,0,0,0,CLEAR +SCHKZZSVELPJKU-UHFFFAOYSA-N,CC(C)n1c(=O)c(C(=O)NCCCN2CCCCC2)c(O)c2ccsc21,377.51,0.76,0,6,2,CC(C)n1c(=O)c(C(=O)NCCCN2CCCCC2)c(O)c2ccsc21,no match,no match,0.23076923076923078,0,0,0,CLEAR +NFEZZTICAUWDHU-RDTXWAMCSA-N,C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1,348.40,0.84,0,5,4,C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1,no match,no match,0.2,0,0,0,CLEAR +HNLRRJSKGXOYNO-UHFFFAOYSA-N,COCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCNC(=O)C1,466.57,0.45,0,6,2,COCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCNC(=O)C1,no match,no match,0.2727272727272727,0,0,0,CLEAR +JVHXJTBJCFBINQ-ADAARDCZSA-N,CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1,408.88,0.58,0,6,4,CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1,no match,no match,0.21428571428571427,0,0,0,CLEAR +CBQGYUDMJHNJBX-UHFFFAOYSA-N,CCOc1ccccc1OC(c1ccccc1)C1CNCCO1,313.40,0.89,0,6,4,CCOc1ccccc1OC(c1ccccc1)C1CNCCO1,no match,no match,0.17391304347826086,0,0,0,CLEAR +LEQAKWQJCITZNK-MSQQGMGVSA-N,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1C(NC(C)=O)CC2,563.63,0.30,2,7,3,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1C(NC(C)=O)CC2,no match,no match,0.28205128205128205,0,0,0,CLEAR +AQCHWTWZEMGIFD-UHFFFAOYSA-N,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,365.84,0.86,0,2,4,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,no match,no match,0.25,0,0,0,CLEAR +JROFGZPOBKIAEW-HAQNSBGRSA-N,COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12,406.45,0.47,0,4,2,COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12,no match,no match,0.3,0,0,0,CLEAR +XJGXCBHXFWBOTN-UHFFFAOYSA-N,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2nc(C(F)(F)F)nc2C1,472.40,0.46,0,3,3,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2nc(C(F)(F)F)nc2C1,no match,no match,0.23529411764705882,0,0,0,CLEAR +RKLNONIVDFXQRX-UHFFFAOYSA-N,O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,420.32,0.70,0,6,4,O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,no match,no match,0.11538461538461539,0,0,0,CLEAR +WDRYRZXSPDWGEB-UHFFFAOYSA-N,O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12,321.16,0.79,0,3,3,O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12,no match,no match,0.19047619047619047,0,0,0,CLEAR +YYBOLPLTQDKXPM-UHFFFAOYSA-N,CC(C)(Sc1ccncc1-c1ccc(C#N)c2ccccc12)C(=O)O,348.43,0.69,0,4,2,CC(C)(Sc1ccncc1-c1ccc(C#N)c2ccccc12)C(=O)O,no match,no match,0.16,0,0,0,CLEAR +UCDKONUHZNTQPY-UHFFFAOYSA-N,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1.Cl,412.60,0.78,0,3,4,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1,no match,no match,0.1111111111111111,0,0,0,CLEAR +LYPAFUINURXJSG-AWEZNQCLSA-N,CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21,377.40,0.72,0,4,2,CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21,no match,no match,0.2857142857142857,0,0,0,CLEAR +RKHQGWMMUURILY-UHRZLXHJSA-N,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,530.67,0.57,1,4,4,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,no match,no match,0.1794871794871795,0,0,0,CLEAR +CSGQVNMSRKWUSH-IAGOWNOFSA-N,COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1,368.44,0.63,0,5,2,COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1,no match,no match,0.2962962962962963,0,0,0,CLEAR +RAPZEAPATHNIPO-UHFFFAOYSA-N,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,410.49,0.66,0,4,4,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,no match,no match,0.2,0,0,0,CLEAR +XOZIUKBZLSUILX-GIQCAXHBSA-N,C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1,491.69,0.43,1,2,2,C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1,no match,no match,0.17647058823529413,0,0,0,CLEAR +LOUPRKONTZGTKE-WZBLMQSHSA-N,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,324.42,0.88,0,4,4,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,no match,no match,0.16666666666666666,0,0,0,CLEAR +SMANXXCATUTDDT-QPJJXVBHSA-N,Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1,404.50,0.54,1,6,4,Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1,no match,no match,0.06666666666666667,0,0,0,CLEAR +GUHFUVLKYSQIOQ-UHFFFAOYSA-N,CC(C)(O)c1nc2ccc(Cl)cc2cc1N,236.70,0.80,0,1,3,CC(C)(O)c1nc2ccc(Cl)cc2cc1N,no match,no match,0.1875,0,0,0,CLEAR +MUTNCGKQJGXKEM-UHFFFAOYSA-N,CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21,351.45,0.82,0,3,2,CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21,no match,no match,0.15384615384615385,0,0,0,CLEAR +KSOVGRCOLZZTPF-UHFFFAOYSA-N,Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1,451.55,0.58,0,6,1,Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1,no match,no match,0.24242424242424243,0,0,0,CLEAR +FYRJJCYFYLLOSC-LXFBAYGMSA-N,CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@H](c1ccc(Cl)cc1)c1c[nH]c2c(F)cc(C)cc12,521.03,0.21,2,10,2,CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@H](c1ccc(Cl)cc1)c1c[nH]c2c(F)cc(C)cc12,no match,no match,0.13513513513513514,0,0,0,CLEAR +GPUADMRJQVPIAS-QCVDVZFFSA-M,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+],481.54,0.44,0,11,4,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1,no match,no match,0.18181818181818182,0,0,0,CLEAR +OAKKJVUSSVZQRF-UHFFFAOYSA-N,Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O,927.50,0.33,2,6,1,Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1,no match,no match,0.16216216216216217,0,0,0,CLEAR +KNHUKKLJHYUCFP-UHFFFAOYSA-N,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,242.70,0.76,0,4,4,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,no match,no match,0.1875,0,0,0,CLEAR 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match,0.32142857142857145,0,0,0,CLEAR +UZVHFVZFNXBMQJ-UHFFFAOYSA-N,C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O,224.26,0.55,0,4,4,C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O,no match,no match,0.3125,0,0,0,CLEAR +MOMUJZRKXYLWMH-SHYZEUOFSA-N,Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)S2)c(=O)n1,243.29,0.63,0,2,1,Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)S2)c(=O)n1,no match,no match,0.375,0,0,0,CLEAR +QCHSEDTUUKDTIG-UHFFFAOYSA-L,O=C([O-])C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O.[K+].[K+].[OH-],408.92,0.84,0,2,4,O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O,no match,no match,0.22727272727272727,0,0,0,CLEAR +QUQKKHBYEFLEHK-QNBGGDODSA-N,Cc1ccc(S(=O)(=O)O)cc1.Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1,552.56,0.56,0,2,4,Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1,no match,no match,0.25,0,0,0,CLEAR +WOXOLLSAICIZNO-UHFFFAOYSA-N,Nc1cc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cnc1-c1nnc(CO)o1,416.34,0.64,0,5,2,Nc1cc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cnc1-c1nnc(CO)o1,no match,no match,0.32142857142857145,0,0,0,CLEAR +GETAAWDSFUCLBS-SJPDSGJFSA-N,[18F]c1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1,262.28,0.53,0,1,4,[18F]c1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1,no match,no match,0.15,0,0,0,CLEAR +FOUUNSGQVBGYQM-SUMWQHHRSA-N,COCCCN1CC[C@@H](CNC(=O)c2cc(Cl)c(N)c3c2OC(C)(C)C3)[C@H](O)C1,425.96,0.46,0,7,2,COCCCN1CC[C@@H](CNC(=O)c2cc(Cl)c(N)c3c2OC(C)(C)C3)[C@H](O)C1,no match,no match,0.2413793103448276,0,0,0,CLEAR +QUDOHCFOJCNKPK-QGZVFWFLSA-N,Cc1c(-c2cc(C(=O)O)c3c(O[C@H](C)C4CCOCC4)ccc(C)c3n2)oc2ccccc12,445.52,0.40,1,5,1,Cc1c(-c2cc(C(=O)O)c3c(O[C@H](C)C4CCOCC4)ccc(C)c3n2)oc2ccccc12,no match,no match,0.18181818181818182,0,0,0,CLEAR +BSPLGGCPNTZPIH-IPZCTEOASA-N,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1.O,487.96,0.47,1,7,4,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1,no match,no match,0.21212121212121213,0,0,0,CLEAR +BGDKAVGWHJFAGW-UHFFFAOYSA-N,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1,284.36,0.88,0,6,4,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1,no match,no match,0.19047619047619047,0,0,0,CLEAR +VXFJYXUZANRPDJ-WTNASJBWSA-N,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21,430.55,0.59,0,9,4,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21,no match,no match,0.22580645161290322,0,0,0,CLEAR +VCMGMSHEPQENPE-UHFFFAOYSA-N,CNC1(c2ccccc2Cl)CCCCC1=O.Cl,274.19,0.86,0,2,4,CNC1(c2ccccc2Cl)CCCCC1=O,no match,no match,0.125,0,0,0,CLEAR +BKRIRZXWWALTPU-UHFFFAOYSA-N,COC(=O)c1ccc(-c2ccc(C(=O)OC)cc2)cc1,270.28,0.80,0,3,3,COC(=O)c1ccc(-c2ccc(C(=O)OC)cc2)cc1,no match,no match,0.2,0,0,0,CLEAR +IJUMFEAYOMCXAQ-UHFFFAOYSA-N,O=C1Nc2ccccc2C(c2ccccc2)N1C1CCN(Cc2cccc(OC(F)(F)F)c2)CC1,481.52,0.47,1,5,2,O=C1Nc2ccccc2C(c2ccccc2)N1C1CCN(Cc2cccc(OC(F)(F)F)c2)CC1,no match,no match,0.14285714285714285,0,0,0,CLEAR +ZBMZVLHSJCTVON-UHFFFAOYSA-N,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,272.37,0.72,0,6,4,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,no match,no match,0.2777777777777778,0,0,0,CLEAR +MXYUKLILVYORSK-HBMCJLEFSA-N,CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1,337.46,0.80,0,6,2,CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1,no match,no match,0.12,0,0,0,CLEAR +LDMPZNTVIGIREC-CZEDPBFNSA-N,CN1CCC[C@H]1c1cccnc1.O.O.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O,498.44,0.63,0,1,4,CN1CCC[C@H]1c1cccnc1,no match,no match,0.16666666666666666,0,0,0,CLEAR +YBTGTVGEKMZEQX-UHFFFAOYSA-N,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1,459.28,0.45,0,7,1,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1,no match,no match,0.27586206896551724,0,0,0,CLEAR +JTVBXQAYBIJXRP-SNVBAGLBSA-N,C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,280.33,0.69,0,3,1,C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,no match,no match,0.23809523809523808,0,0,0,CLEAR +STWTUEAWRAIWJG-UHFFFAOYSA-N,CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1,393.49,0.62,0,4,1,CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1,no match,no match,0.2413793103448276,0,0,0,CLEAR +KPVIXBKIJXZQJX-FCEONZPQSA-N,C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,507.74,0.38,1,5,4,C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,no match,no match,0.17142857142857143,0,0,0,CLEAR +GMFJXGGAGPCRBM-UHFFFAOYSA-N,CCCc1c(-c2ccccc2)nn(-c2ccccn2)c1O.Cl,315.80,0.79,0,4,2,CCCc1c(-c2ccccc2)nn(-c2ccccn2)c1O,no match,no match,0.19047619047619047,0,0,0,CLEAR +SLKURXRZHJOZOD-RUZDIDTESA-N,CCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2,535.56,0.41,2,6,1,CCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2,no match,no match,0.16216216216216217,0,0,0,CLEAR +DBABZHXKTCFAPX-UHFFFAOYSA-N,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,285.36,0.83,0,7,4,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,no match,no match,0.2631578947368421,0,0,0,CLEAR +IVTVGDXNLFLDRM-HNNXBMFYSA-N,Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1,458.50,0.38,0,9,4,Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1,no match,no match,0.3125,0,0,0,CLEAR +ZOMBFZRWMLIDPX-UHFFFAOYSA-N,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl.O,432.99,0.77,0,6,4,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O,no match,no match,0.14285714285714285,0,0,0,CLEAR +HRNLUBSXIHFDHP-UHFFFAOYSA-N,Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1,396.45,0.43,0,6,2,Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1,no match,no match,0.23333333333333334,0,0,0,CLEAR +LQKQLKMTJOMCMJ-UHFFFAOYSA-N,CCCc1c(-c2ccccc2)nn(-c2ccccn2)c1O,279.34,0.79,0,4,2,CCCc1c(-c2ccccc2)nn(-c2ccccn2)c1O,no match,no match,0.19047619047619047,0,0,0,CLEAR +ICMGLRUYEQNHPF-UHFFFAOYSA-N,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1,387.48,0.71,0,7,3,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1,no match,no match,0.2857142857142857,0,0,0,CLEAR +ZZVUWRFHKOJYTH-UHFFFAOYSA-N,CN(C)CCOC(c1ccccc1)c1ccccc1,255.36,0.78,0,6,4,CN(C)CCOC(c1ccccc1)c1ccccc1,no match,no match,0.10526315789473684,0,0,0,CLEAR +SYTBZMRGLBWNTM-JTQLQIEISA-N,C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1,244.26,0.89,0,3,3,C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1,no match,no match,0.1111111111111111,0,0,0,CLEAR +QRZAKQDHEVVFRX-UHFFFAOYSA-N,O=C(O)Cc1ccc(-c2ccccc2)cc1,212.25,0.85,0,3,4,O=C(O)Cc1ccc(-c2ccccc2)cc1,no match,no match,0.125,0,0,0,CLEAR +DTXPDSQEMZRBBG-UHFFFAOYSA-N,CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1.Cl,385.98,0.68,1,7,4,CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1,no match,no match,0.07692307692307693,0,0,0,CLEAR +XHKXWINHANRSNT-NRFANRHFSA-N,C[C@@H](CC(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1)N1CCOCC1,392.54,0.75,0,6,4,C[C@@H](CC(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1)N1CCOCC1,no match,no match,0.13793103448275862,0,0,0,CLEAR +KTGRHKOEFSJQNS-BDQAORGHSA-N,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C(O)C(=O)O,414.43,0.84,0,5,4,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,no match,no match,0.125,0,0,0,CLEAR +UVKZSORBKUEBAZ-UHFFFAOYSA-N,CN1CCN(C(c2ccccc2)c2ccccc2)CC1,266.39,0.84,0,3,4,CN1CCN(C(c2ccccc2)c2ccccc2)CC1,no match,no match,0.1,0,0,0,CLEAR +PLYSCVSCYOQVRP-UHFFFAOYSA-N,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.Cl,362.24,0.65,0,1,4,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,no match,no match,0.13043478260869565,0,0,0,CLEAR +QJZRFPJCWMNVAV-HHHXNRCGSA-N,Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1,517.07,0.31,2,9,2,Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1,no match,no match,0.16216216216216217,0,0,0,CLEAR +YBGZDTIWKVFICR-UHFFFAOYSA-N,CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1,290.40,0.50,0,9,4,CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1,no match,no match,0.14285714285714285,0,0,0,CLEAR +ROZOEEGFKDFEFP-UHFFFAOYSA-N,CN1CC2CCCC(C1)C2OC(=O)C(O)(c1ccccc1)C1CCCC1,357.49,0.84,0,4,2,CN1CC2CCCC(C1)C2OC(=O)C(O)(c1ccccc1)C1CCCC1,no match,no match,0.15384615384615385,0,0,0,CLEAR +UYGZODVVDUIDDQ-UHFFFAOYSA-N,CCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(Cl)cc3Cl)c2c1,468.41,0.47,0,8,2,CCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(Cl)cc3Cl)c2c1,no match,no match,0.2,0,0,0,CLEAR +DDDZBLNULGDPGA-UHFFFAOYSA-N,Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1,431.46,0.54,0,6,2,Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1,no match,no match,0.16129032258064516,0,0,0,CLEAR +JXZZEXZZKAWDSP-UHFFFAOYSA-N,O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1,347.46,0.74,0,5,4,O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1,no match,no match,0.15384615384615385,0,0,0,CLEAR +XXSMGPRMXLTPCZ-UHFFFAOYSA-N,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12,335.88,0.73,0,9,4,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12,no match,no match,0.17391304347826086,0,0,0,CLEAR +GQXLWUCQESKBSC-UHFFFAOYSA-N,Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2.Cl,450.61,0.78,0,1,1,Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2,no match,no match,0.19047619047619047,0,0,0,CLEAR +OWVIKBRKPCTDEP-UHFFFAOYSA-N,CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1,372.53,0.80,0,7,1,CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1,no match,no match,0.15384615384615385,0,0,0,CLEAR +IHIUGIVXARLYHP-YBXDKENTSA-N,Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2C[C@H]1CC[C@H](C(=O)O)CC1,638.66,0.28,2,7,3,Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2C[C@H]1CC[C@H](C(=O)O)CC1,no match,no match,0.17777777777777778,0,0,0,CLEAR +HAOOCAKHSFYDBU-BDQAORGHSA-N,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N.Cl,440.93,0.62,0,7,4,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N,no match,no match,0.23333333333333334,0,0,0,CLEAR +YECBIJXISLIIDS-UHFFFAOYSA-N,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,285.39,0.78,0,7,4,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,no match,no match,0.19047619047619047,0,0,0,CLEAR +IVUGFMLRJOCGAS-UHFFFAOYSA-N,Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1,503.59,0.26,2,6,1,Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1,no match,no match,0.21621621621621623,0,0,0,CLEAR +UEBBYLJZCHTLEG-UTKZUKDTSA-N,COc1ccc2c(c1)CC[C@H](CN(C)CC(=O)O)[C@@H]2c1ccccc1,339.44,0.88,0,6,2,COc1ccc2c(c1)CC[C@H](CN(C)CC(=O)O)[C@@H]2c1ccccc1,no match,no match,0.16,0,0,0,CLEAR +QTFFGPOXNNGTGZ-LIFGOUTFSA-N,CS(=O)(=O)O.O.O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12,438.50,0.86,0,2,4,O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12,no match,no match,0.20833333333333334,0,0,0,CLEAR +XKFTZKGMDDZMJI-HSZRJFAPSA-N,CO[C@@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1,474.57,0.57,0,6,2,CO[C@@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1,no match,no match,0.2571428571428571,0,0,0,CLEAR +YDGHCKHAXOUQOS-BTJKTKAUSA-N,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21.O=C(O)/C=C\C(=O)O,410.51,0.84,0,4,4,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21,no match,no match,0.09090909090909091,0,0,0,CLEAR +LGZKGOGODCLQHG-CYBMUJFWSA-N,COc1ccc(C[C@@H](O)c2cc(OC)c(OC)c(OC)c2)cc1O,334.37,0.81,0,7,1,COc1ccc(C[C@@H](O)c2cc(OC)c(OC)c(OC)c2)cc1O,no match,no match,0.25,0,0,0,CLEAR +IQIKXZMPPBEWAD-CQSZACIVSA-N,CC(C)c1ccc(CC(=O)N[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1,380.41,0.77,0,7,2,CC(C)c1ccc(CC(=O)N[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1,no match,no match,0.14814814814814814,0,0,0,CLEAR +VRBKIVRKKCLPHA-UHFFFAOYSA-N,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,470.02,0.45,0,10,4,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,no match,no match,0.21212121212121213,0,0,0,CLEAR +NGHTXZCKLWZPGK-UHFFFAOYSA-N,Cc1cccc(C)c1NC(=O)CN1CCCC1=O,246.31,0.88,0,3,2,Cc1cccc(C)c1NC(=O)CN1CCCC1=O,no match,no match,0.2222222222222222,0,0,0,CLEAR +IAKHMKGGTNLKSZ-INIZCTEOSA-N,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,399.44,0.83,0,5,4,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,no match,no match,0.2413793103448276,0,0,0,CLEAR +WLLOFQROROXOMO-GOSISDBHSA-N,OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1,432.52,0.71,0,7,1,OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1,no match,no match,0.25806451612903225,0,0,0,CLEAR +NTPZXHMTJGOMCJ-WDEREUQCSA-N,CC(C)(C)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1[C@H]1CC[C@@H]2C1,345.39,0.89,0,2,1,CC(C)(C)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1[C@H]1CC[C@@H]2C1,no match,no match,0.16,0,0,0,CLEAR +JJICLMJFIKGAAU-UHFFFAOYSA-M,Nc1nc([O-])c2ncn(COC(CO)CO)c2n1.[Na+],277.22,0.50,0,5,4,Nc1nc(O)c2ncn(COC(CO)CO)c2n1,no match,no match,0.5,0,0,0,CLEAR +NVVPMZUGELHVMH-UHFFFAOYSA-N,CCc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21,454.54,0.42,0,6,1,CCc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21,no match,no match,0.2647058823529412,0,0,0,CLEAR +IURMHZBQEYNQOH-UHFFFAOYSA-N,CN(C)C(=O)CCn1nc(Nc2ccc3c(c2)OC(F)(F)O3)nc1-c1ccncc1,416.39,0.66,0,6,2,CN(C)C(=O)CCn1nc(Nc2ccc3c(c2)OC(F)(F)O3)nc1-c1ccncc1,no match,no match,0.3,0,0,0,CLEAR +RBOXVHNMENFORY-DNJOTXNNSA-N,COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314,301.39,0.86,0,1,4,COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341,no match,no match,0.18181818181818182,0,0,0,CLEAR +ZJXIUGNEAIHSBI-IBGZPJMESA-N,Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccc(F)cc2)s1,477.56,0.42,1,5,2,Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccc(F)cc2)s1,no match,no match,0.17647058823529413,0,0,0,CLEAR +MCIACXAZCBVDEE-CUUWFGFTSA-N,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1,436.89,0.54,0,6,4,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1,no match,no match,0.23333333333333334,0,0,0,CLEAR +NFTMKHWBOINJGM-UHFFFAOYSA-N,CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1,448.56,0.42,0,7,2,CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1,no match,no match,0.28125,0,0,0,CLEAR +UISARWKNNNHPGI-UHFFFAOYSA-N,CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C,281.44,0.81,0,5,4,CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C,no match,no match,0.047619047619047616,0,0,0,CLEAR +QIEKHLDZKRQLLN-FOIQADDNSA-N,C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21,471.53,0.69,0,5,2,C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21,no match,no match,0.28125,0,0,0,CLEAR +VAIOZOCLKVMIMN-PRJWTAEASA-N,CN(C)CCO/N=C(/C=C/c1ccc(O)cc1)c1ccccc1F,328.39,0.48,0,7,3,CN(C)CCO/N=C(/C=C/c1ccc(O)cc1)c1ccccc1F,no match,no match,0.16666666666666666,0,0,0,CLEAR +UJEAABFSXKCSGI-UHFFFAOYSA-N,O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1,467.26,0.58,0,6,1,O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1,no match,no match,0.3448275862068966,0,0,0,CLEAR +IDUYJRXRDSPPRC-NRFANRHFSA-N,O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1,527.40,0.34,1,8,3,O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1,no match,no match,0.1891891891891892,0,0,0,CLEAR +VNLMRPAWAMPLNZ-UHFFFAOYSA-N,C=CCC1(CC(C)O)C(=O)NC(=O)NC1=O,226.23,0.45,0,4,4,C=CCC1(CC(C)O)C(=O)NC(=O)NC1=O,no match,no match,0.375,0,0,0,CLEAR +LDXYBEHACFJIEL-HNNXBMFYSA-N,Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1,383.46,0.76,0,6,3,Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1,no match,no match,0.32142857142857145,0,0,0,CLEAR +LQHDJQIMETZMPH-ZBFHGGJFSA-N,CNc1nc(C)nc(N[C@H]2CCC[C@@H](C(=O)NCc3ccc(C#N)cc3C(F)(F)F)C2)n1,447.47,0.62,0,6,2,CNc1nc(C)nc(N[C@H]2CCC[C@@H](C(=O)NCc3ccc(C#N)cc3C(F)(F)F)C2)n1,no match,no match,0.25,0,0,0,CLEAR +FSKFPVLPFLJRQB-UHFFFAOYSA-N,Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1,245.37,0.76,0,4,3,Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1,no match,no match,0.1111111111111111,0,0,0,CLEAR +AVIOBQFPAGEICQ-UHFFFAOYSA-N,COc1cc(F)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCNCC4)c3)nc12,438.53,0.47,0,5,1,COc1cc(F)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCNCC4)c3)nc12,no match,no match,0.22580645161290322,0,0,0,CLEAR +ICFXZZFWRWNZMA-UHFFFAOYSA-N,CCN(CC)C(C)C(=O)c1ccccc1.Cl,241.76,0.69,0,5,4,CCN(CC)C(C)C(=O)c1ccccc1,no match,no match,0.13333333333333333,0,0,0,CLEAR +MCGSCOLBFJQGHM-SCZZXKLOSA-N,Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1,286.34,0.73,0,4,4,Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1,no match,no match,0.3333333333333333,0,0,0,CLEAR +YCBPQSYLYYBPDW-UHFFFAOYSA-N,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cl.O,584.00,0.27,2,6,4,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,no match,no match,0.20512820512820512,0,0,0,CLEAR +XNKLLVCARDGLGL-JGVFFNPUSA-N,Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,224.22,0.65,0,2,4,Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,no match,no match,0.375,0,0,0,CLEAR +MAEIEVLCKWDQJH-UHFFFAOYSA-N,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,364.42,0.62,0,8,4,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,no match,no match,0.28,0,0,0,CLEAR +IHWDIQRWYNMKFM-BDQAORGHSA-N,CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1.Cl,341.88,0.64,0,6,4,CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1,no match,no match,0.08695652173913043,0,0,0,CLEAR +UBPYILGKFZZVDX-UHFFFAOYSA-N,COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl,530.46,0.38,2,9,4,COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl,no match,no match,0.2222222222222222,0,0,0,CLEAR +LUKNJAQKVPBDSC-SFHVURJKSA-N,c1cc2cc(-c3ccc(O[C@H]4CN5CCC4CC5)nn3)ccc2[nH]1,320.40,0.81,0,3,1,c1cc2cc(-c3ccc(O[C@H]4CN5CCC4CC5)nn3)ccc2[nH]1,no match,no match,0.20833333333333334,0,0,0,CLEAR +CKJDCNZBABIEBZ-HNNXBMFYSA-N,COc1ncc(C)c(-c2ccc3c(c2)[nH]c(=O)c2cnn([C@H]4CCOC4)c23)c1C,390.44,0.58,0,3,2,COc1ncc(C)c(-c2ccc3c(c2)[nH]c(=O)c2cnn([C@H]4CCOC4)c23)c1C,no match,no match,0.2413793103448276,0,0,0,CLEAR +AUKYHFFECJXLHI-UHFFFAOYSA-N,CN1CC2CCCC(C1)C2OC(=O)C(O)(c1ccccc1)C1CCCC1.Cl,393.96,0.84,0,4,2,CN1CC2CCCC(C1)C2OC(=O)C(O)(c1ccccc1)C1CCCC1,no match,no match,0.15384615384615385,0,0,0,CLEAR +MITFXPHMIHQXPI-UHFFFAOYSA-N,CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1,301.73,0.78,0,3,4,CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1,no match,no match,0.19047619047619047,0,0,0,CLEAR +SUBDBMMJDZJVOS-DEOSSOPVSA-N,COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1,345.42,0.77,0,5,4,COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1,no match,no match,0.25,0,0,0,CLEAR +XIXYTCLDXQRHJO-RFVHGSKJSA-N,Cl.Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21,315.80,0.73,0,2,3,Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21,no match,no match,0.19047619047619047,0,0,0,CLEAR +NNKXWRRDHYTHFP-HZQSTTLBSA-N,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.Cl.Cl,397.35,0.88,0,4,4,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,no match,no match,0.16666666666666666,0,0,0,CLEAR +LRWSFOSWNAQHHW-UHFFFAOYSA-N,CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,549.70,0.21,2,12,4,CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,no match,no match,0.13157894736842105,0,0,0,CLEAR +JDUBGYFRJFOXQC-KRWDZBQOSA-N,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,428.92,0.48,0,6,3,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,no match,no match,0.26666666666666666,0,0,0,CLEAR +BSMNRYCSBFHEMQ-KCJUWKMLSA-N,Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl,228.12,0.78,0,1,2,Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl,no match,no match,0.07142857142857142,0,0,0,CLEAR +SSOXZAQUVINQSA-BTJKTKAUSA-N,CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O,356.42,0.80,0,5,4,CN(C)CCC(c1ccccc1)c1ccccn1,no match,no match,0.1111111111111111,0,0,0,CLEAR +WFPIAZLQTJBIFN-DVZOWYKESA-N,OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,400.98,0.69,0,5,3,OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,no match,no match,0.1111111111111111,0,0,0,CLEAR +RZUOCXOYPYGSKL-GOSISDBHSA-N,Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1,440.87,0.48,0,6,1,Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1,no match,no match,0.25806451612903225,0,0,0,CLEAR +WRONACHIHQGZSD-UHFFFAOYSA-N,CCN(C)C(C)C(O)c1ccccc1.Cl,229.75,0.79,0,4,4,CCN(C)C(C)C(O)c1ccccc1,no match,no match,0.14285714285714285,0,0,0,CLEAR +URRAHSMDPCMOTH-LNLFQRSKSA-N,N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)C(c1ccc(F)cc1)c1ccc(F)cc1,373.38,0.90,0,4,2,N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)C(c1ccc(F)cc1)c1ccc(F)cc1,no match,no match,0.14814814814814814,0,0,0,CLEAR +JSWZEAMFRNKZNL-UHFFFAOYSA-N,Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O,294.36,0.79,0,2,4,Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O,no match,no match,0.22727272727272727,0,0,0,CLEAR +PWWVAXIEGOYWEE-UHFFFAOYSA-N,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,284.43,0.83,0,3,4,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,no match,no match,0.1,0,0,0,CLEAR +HYBAKUMPISVZQP-DEOSSOPVSA-N,N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1,555.61,0.31,1,9,2,N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1,no match,no match,0.21951219512195122,0,0,0,CLEAR +PYHRZPFZZDCOPH-QXGOIDDHSA-N,C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.O=S(=O)(O)O,368.50,0.65,0,2,4,C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1,no match,no match,0.1,0,0,0,CLEAR +WJAJPNHVVFWKKL-UHFFFAOYSA-N,COc1ccc(OC)c(C(O)C(C)N)c1,211.26,0.78,0,4,4,COc1ccc(OC)c(C(O)C(C)N)c1,no match,no match,0.26666666666666666,0,0,0,CLEAR +UPNUIXSCZBYVBB-JVFUWBCBSA-N,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1,424.54,0.61,0,8,4,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1,no match,no match,0.1935483870967742,0,0,0,CLEAR +CLHMYBJIOZXCEX-QIGVQZHLSA-N,CC(C)(C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,493.57,0.66,0,5,2,CC(C)(C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,no match,no match,0.2,0,0,0,CLEAR +OFUOCIUIWKDKPA-UHFFFAOYSA-N,Cc1cc(Cc2c(C)nn(CCC(=O)O)c2C)c2c(c1O)CCC2,328.41,0.88,0,5,3,Cc1cc(Cc2c(C)nn(CCC(=O)O)c2C)c2c(c1O)CCC2,no match,no match,0.20833333333333334,0,0,0,CLEAR +NHKOTKKHHYKARN-FVGYRXGTSA-N,CNC[C@H](O)c1cccc(O)c1.O=C(O)C(O)C(O)C(=O)O,317.29,0.62,0,3,4,CNC[C@H](O)c1cccc(O)c1,no match,no match,0.25,0,0,0,CLEAR +NCRMKIWHFXSBGZ-CNBXIYLPSA-N,C[C@H]([C@H](C(=O)Nc1cc([C@@H](CC(=O)O)C2CC2)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F,488.33,0.43,1,8,2,C[C@H]([C@H](C(=O)Nc1cc([C@@H](CC(=O)O)C2CC2)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F,no match,no match,0.125,0,0,0,CLEAR +WVLOADHCBXTIJK-YNHQPCIGSA-N,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5,285.34,0.79,0,0,4,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5,no match,no match,0.19047619047619047,0,0,0,CLEAR +OJPHNZCUXUUVKU-JAXOOIEVSA-N,CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1.CS(=O)(=O)O,465.44,0.79,0,4,1,CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1,no match,no match,0.125,0,0,0,CLEAR +FUCKCIVGBCBZNP-MRXNPFEDSA-N,COC[C@H](O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O,480.95,0.48,0,8,2,COC[C@H](O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O,no match,no match,0.30303030303030304,0,0,0,CLEAR +LOFDNSDPZTVIIO-VPUSJEBWSA-N,O=C(O)CN1C(=O)[C@@H](NC(=O)C2(C[C@@H](CCc3cccc4ccccc34)C(=O)O)CCCC2)CCc2ccccc21,556.66,0.32,1,10,2,O=C(O)CN1C(=O)[C@@H](NC(=O)C2(C[C@@H](CCc3cccc4ccccc34)C(=O)O)CCCC2)CCc2ccccc21,no match,no match,0.1951219512195122,0,0,0,CLEAR +GWRSATNRNFYMDI-UHFFFAOYSA-N,COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C,561.61,0.55,1,6,1,COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C,no match,no match,0.25,0,0,0,CLEAR +WEIAMZKHBCLFOG-QPAIBFMUSA-N,Cl.O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12,302.72,0.37,1,2,2,O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12,no match,no match,0.42105263157894735,0,0,0,CLEAR +XLIIRNOPGJTBJD-ROUUACIJSA-N,CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](O)C(C)(C)O2,391.83,0.78,0,3,2,CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](O)C(C)(C)O2,no match,no match,0.18518518518518517,0,0,0,CLEAR +OGJPXUAPXNRGGI-UHFFFAOYSA-N,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,319.34,0.89,0,3,4,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,no match,no match,0.2608695652173913,0,0,0,CLEAR +QCVNMNYRNIMDKV-QGZVFWFLSA-N,O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cccn12,420.19,0.59,0,2,3,O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cccn12,no match,no match,0.2692307692307692,0,0,0,CLEAR +OEBIHOVSAMBXIB-SJKOYZFVSA-N,C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1,380.43,0.65,0,0,1,C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1,no match,no match,0.25,0,0,0,CLEAR +XILNRORTJVDYRH-HKUYNNGSSA-N,COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1,432.45,0.62,0,6,2,COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1,no match,no match,0.22580645161290322,0,0,0,CLEAR +ZNPOCLHDJCAZAH-OEAKJJBVSA-N,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC12CNC2,401.40,0.74,0,4,3,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC12CNC2,no match,no match,0.3103448275862069,0,0,0,CLEAR +FGSJNNQVSUVTPW-UHFFFAOYSA-N,CNC(C)Cc1ccccc1OC.Cl,215.72,0.76,0,4,4,CNC(C)Cc1ccccc1OC,no match,no match,0.15384615384615385,0,0,0,CLEAR +ZBBZROWQLKCFQK-KOLCDFICSA-N,Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COC(=O)CO)C3)c2n1,344.38,0.51,0,6,2,Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COC(=O)CO)C3)c2n1,no match,no match,0.36,0,0,0,CLEAR +FABPRXSRWADJSP-MEDUHNTESA-N,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,401.44,0.82,0,4,4,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,no match,no match,0.2413793103448276,0,0,0,CLEAR +JQOFKKWHXGQABB-UHFFFAOYSA-N,COc1cccc(-c2nccc3[nH]c(=O)c(-c4noc(C)n4)cc23)c1,334.34,0.62,0,3,2,COc1cccc(-c2nccc3[nH]c(=O)c(-c4noc(C)n4)cc23)c1,no match,no match,0.28,0,0,0,CLEAR +LLPOLZWFYMWNKH-CMKMFDCUSA-N,COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314,299.37,0.79,0,1,4,COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314,no match,no match,0.18181818181818182,0,0,0,CLEAR +WVLHGCRWEHCIOT-UHFFFAOYSA-N,c1cc2c(c(N3CCNCC3)c1)OCCO2,220.27,0.76,0,1,2,c1cc2c(c(N3CCNCC3)c1)OCCO2,no match,no match,0.25,0,0,0,CLEAR +PNPFMWIDAKQFPY-UHFFFAOYSA-N,CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)ccn1,435.53,0.56,0,7,1,CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)ccn1,no match,no match,0.25,0,0,0,CLEAR +FBOZXECLQNJBKD-ZDUSSCGKSA-N,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,454.45,0.29,0,9,4,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,no match,no match,0.3939393939393939,0,0,0,CLEAR +KTHVBAZBLKXIHZ-UHFFFAOYSA-N,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,323.44,0.78,0,5,4,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,no match,no match,0.125,0,0,0,CLEAR +MVWVFYHBGMAFLY-UHFFFAOYSA-N,O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1,412.95,0.71,0,4,4,O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1,no match,no match,0.17857142857142858,0,0,0,CLEAR +DGMZLCLHHVYDIS-UHFFFAOYSA-N,COc1ccc2c(C(=O)c3ccc(Cl)cc3)c(C)n(CC(=O)O)c2c1,357.79,0.70,0,5,4,COc1ccc2c(C(=O)c3ccc(Cl)cc3)c(C)n(CC(=O)O)c2c1,no match,no match,0.2,0,0,0,CLEAR +OWNWYCOLFIFTLK-YDALLXLXSA-N,CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.Cl,275.78,0.64,0,4,4,CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1,no match,no match,0.23529411764705882,0,0,0,CLEAR +QTRXIFVSTWXRJJ-UHFFFAOYSA-N,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccc3)nn2)n(C)c1=O,391.39,0.54,0,4,1,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccc3)nn2)n(C)c1=O,no match,no match,0.3448275862068966,0,0,0,CLEAR +ULFRLSNUDGIQQP-UHFFFAOYSA-N,CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12,269.35,0.77,0,5,4,CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12,no match,no match,0.25,0,0,0,CLEAR +RENRQMCACQEWFC-UGKGYDQZSA-N,CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1,422.53,0.56,0,7,3,CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1,no match,no match,0.1935483870967742,0,0,0,CLEAR +XGKULQQVQWCASY-UHFFFAOYSA-N,NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1,468.54,0.39,0,6,2,NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1,no match,no match,0.23529411764705882,0,0,0,CLEAR +VCPMZDWBEWTGNW-UHFFFAOYSA-N,O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,460.62,0.33,1,7,2,O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,no match,no match,0.08571428571428572,0,0,0,CLEAR +NOYPYLRCIDNJJB-UHFFFAOYSA-N,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC,369.43,0.61,0,6,4,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC,no match,no match,0.2962962962962963,0,0,0,CLEAR +CXHCNOMGODVIKB-VWLOTQADSA-N,COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1,595.73,0.27,1,10,1,COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1,no match,no match,0.2857142857142857,0,0,0,CLEAR +NHPQGZOBHSVTAQ-IBGZPJMESA-N,COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cc(C)cc(C)c2)cc1,388.49,0.85,0,5,1,COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cc(C)cc(C)c2)cc1,no match,no match,0.2222222222222222,0,0,0,CLEAR +BXNMTOQRYBFHNZ-UHFFFAOYSA-N,CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O,314.39,0.76,0,5,2,CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O,no match,no match,0.2608695652173913,0,0,0,CLEAR +ZUFQODAHGAHPFQ-UHFFFAOYSA-N,Cc1ncc(CO)c(CO)c1O.Cl,205.64,0.59,0,2,4,Cc1ncc(CO)c(CO)c1O,no match,no match,0.3333333333333333,0,0,0,CLEAR +JYSIFLQJDVIWKM-UHFFFAOYSA-N,COCCCOc1cccc(C[S+]([O-])c2nc3cc4c(cc3[nH]2)OCC4)c1C,400.50,0.59,0,8,3,COCCCOc1cccc(C[S+]([O-])c2nc3cc4c(cc3[nH]2)OCC4)c1C,no match,no match,0.21428571428571427,0,0,0,CLEAR +WLQZEFFFIUHSJB-UHFFFAOYSA-N,CS(=O)(=O)O.O.O.O.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1,563.10,0.71,0,4,4,O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1,no match,no match,0.17857142857142858,0,0,0,CLEAR +MFOOVZCXWVAWOV-RUZDIDTESA-N,Cc1cc(C)c(NC(=O)C[C@H](CC(=O)O)c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1,526.68,0.35,2,7,2,Cc1cc(C)c(NC(=O)C[C@H](CC(=O)O)c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1,no match,no match,0.15384615384615385,0,0,0,CLEAR +HUNXMJYCHXQEGX-UHFFFAOYSA-N,CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1,305.34,0.75,0,3,4,CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1,no match,no match,0.2608695652173913,0,0,0,CLEAR +LFMYNZPAVPMEGP-PIDGMYBPSA-N,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1.O=C(O)/C=C\C(=O)O,434.41,0.43,0,9,4,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1,no match,no match,0.18181818181818182,0,0,0,CLEAR +YNZFUWZUGRBMHL-UHFFFAOYSA-N,OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1,363.50,0.85,0,6,3,OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1,no match,no match,0.14814814814814814,0,0,0,CLEAR +RUZYUOTYCVRMRZ-UHFFFAOYSA-N,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC,451.48,0.63,0,4,4,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC,no match,no match,0.30303030303030304,0,0,0,CLEAR +XLMALTXPSGQGBX-GCJKJVERSA-N,CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C,339.48,0.67,0,8,4,CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C,no match,no match,0.12,0,0,0,CLEAR +BUWBRTXGQRBBHG-MJBXVCDLSA-N,Cn1cc(Nc2nccc(N3C[C@@H]4CC[C@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1,389.41,0.86,0,4,2,Cn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1,no match,no match,0.2857142857142857,0,0,0,CLEAR +ZHPMYDSXGRRERG-DEOSSOPVSA-N,Cc1cc(C)cc([C@@H]2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3F)cc2)c1,418.51,0.56,1,6,2,Cc1cc(C)cc([C@@H]2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3F)cc2)c1,no match,no match,0.12903225806451613,0,0,0,CLEAR +GYHCTFXIZSNGJT-UHFFFAOYSA-N,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1,448.95,0.54,1,3,4,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1,no match,no match,0.15625,0,0,0,CLEAR +NDAUXUAQIAJITI-LBPRGKRZSA-N,CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1,239.31,0.64,0,4,4,CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1,no match,no match,0.23529411764705882,0,0,0,CLEAR +GYLDXIAOMVERTK-UHFFFAOYSA-N,CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21,309.33,0.58,0,2,2,CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21,no match,no match,0.34782608695652173,0,0,0,CLEAR +VJECBOKJABCYMF-UHFFFAOYSA-N,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC.CS(=O)(=O)O,547.59,0.63,0,4,4,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC,no match,no match,0.30303030303030304,0,0,0,CLEAR +MQWMHMZNBGQNMT-XHNJZIHCSA-N,O[C@@]1(c2ncccn2)C[C@@H]2CC[C@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl,440.37,0.59,1,4,2,O[C@]1(c2ncccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl,no match,no match,0.13333333333333333,0,0,0,CLEAR +KYHQZNGJUGFTGR-UHFFFAOYSA-N,CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,238.25,0.71,0,2,4,CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,no match,no match,0.4117647058823529,0,0,0,CLEAR +OLUNPKFOFGZHRT-YGCVIUNWSA-N,CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12.Cl,323.87,0.64,0,5,4,CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12,no match,no match,0.045454545454545456,0,0,0,CLEAR +YLFZHHDVRSYTKT-NRFANRHFSA-N,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1,499.51,0.40,0,11,2,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1,no match,no match,0.19444444444444445,0,0,0,CLEAR +SXMBKHYDZOCBMT-PPUGGXLSSA-N,CCNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1,322.40,0.90,0,5,2,CCNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1,no match,no match,0.13043478260869565,0,0,0,CLEAR +AAAQFGUYHFJNHI-SFHVURJKSA-N,CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21,423.90,0.68,0,5,2,CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21,no match,no match,0.23333333333333334,0,0,0,CLEAR +ISAOCJYIOMOJEB-UHFFFAOYSA-N,O=C(c1ccccc1)C(O)c1ccccc1,212.25,0.79,0,3,4,O=C(c1ccccc1)C(O)c1ccccc1,no match,no match,0.125,0,0,0,CLEAR +IEDVJHCEMCRBQM-UHFFFAOYSA-N,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,290.32,0.85,0,5,4,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,no match,no match,0.3333333333333333,0,0,0,CLEAR +DMNOVGJWPASQDL-OAQYLSRUSA-N,COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1,386.56,0.70,0,7,4,COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1,no match,no match,0.14814814814814814,0,0,0,CLEAR +WFLSCFISQHLEED-UHFFFAOYSA-N,CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C,244.38,0.79,0,5,4,CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C,no match,no match,0.1111111111111111,0,0,0,CLEAR +JYTNQNCOQXFQPK-MRXNPFEDSA-N,Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1,450.93,0.47,0,3,4,Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1,no match,no match,0.25,0,0,0,CLEAR +ODLGFPIWRAEFAN-PFEQFJNWSA-N,COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2.Cl,364.94,0.80,0,5,4,COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2,no match,no match,0.13043478260869565,0,0,0,CLEAR +MOTJMGVDPWRKOC-QPVYNBJUSA-N,CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1,510.63,0.44,1,12,3,CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1,no match,no match,0.21621621621621623,0,0,0,CLEAR +RDNLAULGBSQZMP-UHFFFAOYSA-N,Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,347.93,0.83,0,5,4,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,no match,no match,0.08695652173913043,0,0,0,CLEAR +ZWZIQPOLMDPIQM-UHFFFAOYSA-N,CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1.Cl,455.43,0.45,1,7,4,CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1,no match,no match,0.1,0,0,0,CLEAR +CMLUGNQVANVZHY-POURPWNDSA-N,COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC,645.15,0.34,1,11,3,COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC,no match,no match,0.24444444444444444,0,0,0,CLEAR +MBUVEWMHONZEQD-UHFFFAOYSA-N,CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1,381.91,0.68,0,3,4,CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1,no match,no match,0.14814814814814814,0,0,0,CLEAR +LXFOLMYKSYSZQS-LURJZOHASA-N,CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1,562.72,0.25,1,8,1,CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1,no match,no match,0.2682926829268293,0,0,0,CLEAR +ZJKNESGOIKRXQY-UHFFFAOYSA-N,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1,248.31,0.64,0,3,4,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1,no match,no match,0.23529411764705882,0,0,0,CLEAR +VPNGEIHDPSLNMU-MERQFXBCSA-N,Cc1cccc([C@H](C)c2c[nH]cn2)c1C.Cl,236.75,0.79,0,2,4,Cc1cccc([C@H](C)c2c[nH]cn2)c1C,no match,no match,0.13333333333333333,0,0,0,CLEAR +QTGIAADRBBLJGA-UHFFFAOYSA-N,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC,284.38,0.79,0,6,4,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC,no match,no match,0.2631578947368421,0,0,0,CLEAR +YPJRHEKCFKOVRT-UHFFFAOYSA-N,CC(C)N1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1,474.61,0.60,0,4,1,CC(C)N1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1,no match,no match,0.2571428571428571,0,0,0,CLEAR +QTAQWNSMRSLSCG-UHFFFAOYSA-M,O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1.[K+],331.41,0.77,0,5,4,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,no match,no match,0.18181818181818182,0,0,0,CLEAR +MUZQPDBAOYKNLO-RKXJKUSZSA-N,COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.Cl,351.83,0.84,0,1,4,COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314,no match,no match,0.21739130434782608,0,0,0,CLEAR +LRULVYSBRWUVGR-FCHUYYIVSA-N,O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1,364.49,0.79,0,7,1,O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1,no match,no match,0.14814814814814814,0,0,0,CLEAR +HYOGJHCDLQSAHX-UHFFFAOYSA-N,CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O,344.89,0.79,0,5,2,CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O,no match,no match,0.125,0,0,0,CLEAR +DYTOQURYRYYNOR-UHFFFAOYSA-N,CC(C)CCNc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1,366.51,0.81,0,7,2,CC(C)CCNc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1,no match,no match,0.18518518518518517,0,0,0,CLEAR +GDWDBGSWGNEMGJ-UHFFFAOYSA-N,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC.Cl,320.84,0.79,0,6,4,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC,no match,no match,0.2631578947368421,0,0,0,CLEAR +FCSXYHUNDAXDRH-QVRIGTRMSA-N,COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1.O=C(O)C(O)C(O)C(=O)O,494.50,0.41,0,9,4,COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1,no match,no match,0.24,0,0,0,CLEAR +GEOCVSMCLVIOEV-BTJKTKAUSA-N,CN1Cc2c(N)cccc2C(c2ccccc2)C1.O=C(O)/C=C\C(=O)O,354.41,0.77,0,1,4,CN1Cc2c(N)cccc2C(c2ccccc2)C1,no match,no match,0.1111111111111111,0,0,0,CLEAR +UCFGDBYHRUNTLO-QHCPKHFHSA-N,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,421.45,0.49,0,3,4,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,no match,no match,0.25806451612903225,0,0,0,CLEAR +HXGBXQDTNZMWGS-RUZDIDTESA-N,NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1,426.56,0.62,0,7,4,NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1,no match,no match,0.125,0,0,0,CLEAR +DKMACHNQISHMDN-RPLLCQBOSA-N,CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1,512.57,0.42,2,8,3,CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1,no match,no match,0.13513513513513514,0,0,0,CLEAR +KZLNXGBVFTWMPS-UHFFFAOYSA-N,CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O.Cl,440.97,0.68,0,6,4,CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O,no match,no match,0.2413793103448276,0,0,0,CLEAR +RETIMRUQNCDCQB-UHFFFAOYSA-N,Cc1cccc(C)c1NC(=O)C1CCCCN1C.Cl,282.82,0.87,0,2,4,Cc1cccc(C)c1NC(=O)C1CCCCN1C,no match,no match,0.16666666666666666,0,0,0,CLEAR +JKJRNPOQQPBPOV-UHFFFAOYSA-N,CC1OC2(CS1)CN1CCC2CC1.Cl.O,253.79,0.59,0,0,4,CC1OC2(CS1)CN1CCC2CC1,no match,no match,0.15384615384615385,0,0,0,CLEAR +GBHPDJQHZADVAA-SOKVYYICSA-N,COc1cc(F)c(C(C)C)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1,601.60,0.31,2,6,1,COc1cc(F)c(C(C)C)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1,no match,no match,0.09523809523809523,0,0,0,CLEAR +RONZAEMNMFQXRA-MRXNPFEDSA-N,CN1CCN2c3ncccc3Cc3ccccc3[C@H]2C1,265.36,0.73,0,0,3,CN1CCN2c3ncccc3Cc3ccccc3[C@H]2C1,no match,no match,0.15,0,0,0,CLEAR +WAXQNWCZJDTGBU-UHFFFAOYSA-N,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,578.60,0.31,2,5,4,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,no match,no match,0.12195121951219512,0,0,0,CLEAR +SEERZIQQUAZTOL-ANMDKAQQSA-N,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1,459.56,0.44,0,11,4,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1,no match,no match,0.18181818181818182,0,0,0,CLEAR +IZZYUABKZYIINT-UHFFFAOYSA-N,Cc1cc(NC(=O)C(=O)c2cc(Cc3ccc(C#N)cc3)n3ccccc23)sn1,400.46,0.41,0,5,1,Cc1cc(NC(=O)C(=O)c2cc(Cc3ccc(C#N)cc3)n3ccccc23)sn1,no match,no match,0.20689655172413793,0,0,0,CLEAR +BZTIJCSHNVZMES-UHFFFAOYSA-N,O=c1[nH]c(Cc2ccccn2)nc2c1cnn2C1CCOCC1,311.35,0.79,0,3,2,O=c1[nH]c(Cc2ccccn2)nc2c1cnn2C1CCOCC1,no match,no match,0.30434782608695654,0,0,0,CLEAR +JNLSTLQFDDAULK-UHFFFAOYSA-N,O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2cc(Oc3cc(CO)ncn3)ccc12,439.39,0.45,1,5,2,O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2cc(Oc3cc(CO)ncn3)ccc12,no match,no match,0.1875,0,0,0,CLEAR +YQUCBFIQSJVCOR-JOCHJYFZSA-N,CN(C)CCN(C)[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1,475.63,0.52,1,6,1,CN(C)CCN(C)[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1,no match,no match,0.17142857142857143,0,0,0,CLEAR +ZWASRJHIEFYJGL-BFUOFWGJSA-N,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc([C@@](C)(O)C(F)(F)F)c1,514.46,0.61,1,4,1,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc([C@@](C)(O)C(F)(F)F)c1,no match,no match,0.14705882352941177,0,0,0,CLEAR +UWWDHYUMIORJTA-HSQYWUDLSA-N,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O,498.58,0.45,0,11,4,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O,no match,no match,0.25,0,0,0,CLEAR +FZBAOOQVQXATRL-UHFFFAOYSA-N,N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2cnn3Cc2n[nH]c3ncccc23)c1,435.27,0.41,1,4,1,N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2cnn3Cc2n[nH]c3ncccc23)c1,no match,no match,0.23333333333333334,0,0,0,CLEAR +USHQRIKZLHNPQR-JTQLQIEISA-N,COc1nc(C(=O)NC[C@](C)(O)C(F)(F)F)c(N)cc1C(F)(F)F,361.24,0.71,0,4,1,COc1nc(C(=O)NC[C@](C)(O)C(F)(F)F)c(N)cc1C(F)(F)F,no match,no match,0.25,0,0,0,CLEAR +DWRIJNIPBUFCQS-DQEYMECFSA-N,Cc1cc(F)ccc1-c1cc(N2C[C@H]3COCCN3C[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,668.65,0.32,2,6,2,Cc1cc(F)ccc1-c1cc(N2C[C@H]3COCCN3C[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,no match,no match,0.14893617021276595,0,0,0,CLEAR +UQCNKQCJZOAFTQ-ISWURRPUSA-N,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,301.34,0.74,0,0,4,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,no match,no match,0.22727272727272727,0,0,0,CLEAR +VSWPGAIWKHPTKX-UHFFFAOYSA-N,Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O,370.48,0.88,0,2,1,Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O,no match,no match,0.23076923076923078,0,0,0,CLEAR +UTINOWOSWSPFLJ-FSRHSHDFSA-N,Br.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,463.44,0.71,0,6,4,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,no match,no match,0.14814814814814814,0,0,0,CLEAR +GGXKWVWZWMLJEH-UHFFFAOYSA-N,CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O,321.34,0.73,0,7,4,CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O,no match,no match,0.391304347826087,0,0,0,CLEAR +LNXBEIZREVRNTF-UHFFFAOYSA-N,CC(C)(C)c1ccc(CCC(O)COc2ccc(C(=O)O)cc2)cc1,342.44,0.80,0,7,3,CC(C)(C)c1ccc(CCC(O)COc2ccc(C(=O)O)cc2)cc1,no match,no match,0.16,0,0,0,CLEAR +LIAWQASKBFCRNR-UHFFFAOYSA-N,CCOc1ccc(NC(=O)CC(C)O)cc1,223.27,0.80,0,5,4,CCOc1ccc(NC(=O)CC(C)O)cc1,no match,no match,0.25,0,0,0,CLEAR +YBWLTKFZAOSWSM-UHFFFAOYSA-N,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OC,479.52,0.40,0,8,3,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OC,no match,no match,0.29411764705882354,0,0,0,CLEAR +YMBXTVYHTMGZDW-UHFFFAOYSA-N,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,246.31,0.89,0,4,3,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,no match,no match,0.16666666666666666,0,0,0,CLEAR +ACWBQPMHZXGDFX-QFIPXVFZSA-N,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C,435.53,0.49,0,10,4,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C,no match,no match,0.25,0,0,0,CLEAR +NCDZABJPWMBMIQ-INIZCTEOSA-N,CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1,419.59,0.61,0,8,2,CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1,no match,no match,0.20689655172413793,0,0,0,CLEAR +RKZSNTNMEFVBDT-MRVPVSSYSA-N,CN[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1,203.25,0.71,0,1,3,CN[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1,no match,no match,0.26666666666666666,0,0,0,CLEAR +AGMMTXLNIQSRCG-UHFFFAOYSA-N,CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,289.74,0.75,0,2,4,CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,no match,no match,0.3333333333333333,0,0,0,CLEAR +UOTMYNBWXDUBNX-UHFFFAOYSA-N,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl,375.85,0.68,0,6,4,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,no match,no match,0.2,0,0,0,CLEAR +ULXXDDBFHOBEHA-CWDCEQMOSA-N,CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,485.95,0.46,0,8,4,CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,no match,no match,0.23529411764705882,0,0,0,CLEAR +JLICHNCFTLFZJN-UHFFFAOYSA-N,CCC1(c2cccc(O)c2)CCCCN(C)C1,233.35,0.85,0,2,4,CCC1(c2cccc(O)c2)CCCCN(C)C1,no match,no match,0.11764705882352941,0,0,0,CLEAR +LFVPBERIVUNMGV-UHFFFAOYSA-N,Cl.O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,327.84,0.90,0,2,2,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,no match,no match,0.25,0,0,0,CLEAR +SOYKEARSMXGVTM-UHFFFAOYSA-N,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,274.80,0.82,0,5,4,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,no match,no match,0.10526315789473684,0,0,0,CLEAR +HDTXDTWVQLQAMW-UHFFFAOYSA-N,COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1,437.58,0.55,0,8,2,COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1,no match,no match,0.1875,0,0,0,CLEAR +WHBIGIKBNXZKFE-UHFFFAOYSA-N,CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,456.57,0.53,0,6,4,CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,no match,no match,0.28125,0,0,0,CLEAR +UJEWTUDSLQGTOA-UHFFFAOYSA-N,NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1,362.41,0.85,0,5,4,NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1,no match,no match,0.28,0,0,0,CLEAR +NXMZBNYLCVTRGB-UHFFFAOYSA-N,CCOc1ccc(-c2nn3ncccc3c2-c2ccc(S(C)(=O)=O)cc2)cc1,393.47,0.51,0,5,3,CCOc1ccc(-c2nn3ncccc3c2-c2ccc(S(C)(=O)=O)cc2)cc1,no match,no match,0.21428571428571427,0,0,0,CLEAR +LWAFSWPYPHEXKX-UHFFFAOYSA-N,CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2,292.38,0.77,0,5,4,CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2,no match,no match,0.23809523809523808,0,0,0,CLEAR +NJXZWIIMWNEOGJ-WEWKHQNJSA-N,COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1,630.12,0.40,1,8,2,COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1,no match,no match,0.2558139534883721,0,0,0,CLEAR +GIYXAJPCNFJEHY-UHFFFAOYSA-N,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Cl,345.79,0.85,0,6,4,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,no match,no match,0.09090909090909091,0,0,0,CLEAR +ZGCYVRNZWGUXNQ-UHFFFAOYSA-N,COc1cc(CNCCC2CCOCC2)ccc1Oc1cnc(C(N)=O)cn1,386.45,0.64,0,9,3,COc1cc(CNCCC2CCOCC2)ccc1Oc1cnc(C(N)=O)cn1,no match,no match,0.2857142857142857,0,0,0,CLEAR +NSKJTUFFDRENDM-UHFFFAOYSA-N,NCCS.O=C(O)C(O)C(O)C(=O)O,227.24,0.42,0,1,4,NCCS,no match,no match,0.25,0,0,0,CLEAR +JFNWFXVFBDDWCX-UHFFFAOYSA-N,CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1,309.35,0.86,0,3,4,CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1,no match,no match,0.3333333333333333,0,0,0,CLEAR +JNPRPMBJODOFEC-UHFFFAOYSA-N,Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1,453.57,0.61,0,6,2,Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1,no match,no match,0.28125,0,0,0,CLEAR +ZGUGWUXLJSTTMA-UHFFFAOYSA-N,CN(C)CCCN1c2ccccc2Sc2ccccc21,284.43,0.83,0,4,4,CN(C)CCCN1c2ccccc2Sc2ccccc21,no match,no match,0.1,0,0,0,CLEAR +BKVUSNOUTQMSBE-XCMGCKIWSA-N,CC(C)OC(=O)CCC[C@H]1CC[C@H]2[C@H](C[C@@H](O)[C@@H]2/C=C/[C@@H](O)COc2cc(F)ccc2F)OC1,482.56,0.38,0,10,2,CC(C)OC(=O)CCC[C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3cc(F)ccc3F)[C@H](O)C[C@@H]2OC1,no match,no match,0.17647058823529413,0,0,0,CLEAR +QVPSGVSNYPRFAS-UHFFFAOYSA-N,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1.Cl,337.85,0.74,0,7,4,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,no match,no match,0.18181818181818182,0,0,0,CLEAR +KGSXMPPBFPAXLY-UHFFFAOYSA-N,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(O)n2)cc1,456.46,0.36,0,7,3,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(O)n2)cc1,no match,no match,0.2647058823529412,0,0,0,CLEAR +COBIOCPXKOZHSU-UHFFFAOYSA-N,CC(=O)O.CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1,370.52,0.80,0,2,4,CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1,no match,no match,0.09090909090909091,0,0,0,CLEAR +SUFPWYYDCOKDLL-UHFFFAOYSA-N,Cc1cc(-c2ccccc2)c(C(=O)C(=O)Nc2ccc(N3CCN(c4ncc(F)cn4)CC3)cc2)n1C,498.56,0.32,0,6,2,Cc1cc(-c2ccccc2)c(C(=O)C(=O)Nc2ccc(N3CCN(c4ncc(F)cn4)CC3)cc2)n1C,no match,no match,0.21621621621621623,0,0,0,CLEAR +OCJYIGYOJCODJL-UHFFFAOYSA-N,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1,390.96,0.56,1,5,4,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1,no match,no match,0.07142857142857142,0,0,0,CLEAR +SGUAFYQXFOLMHL-UHFFFAOYSA-N,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,328.41,0.60,0,8,4,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,no match,no match,0.20833333333333334,0,0,0,CLEAR +XDJCLCLBSGGNKS-UHFFFAOYSA-N,c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1,388.48,0.52,0,6,2,c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1,no match,no match,0.2413793103448276,0,0,0,CLEAR +SHAYBENGXDALFF-UHFFFAOYSA-N,CNCCC=C1c2ccccc2CCc2ccccc21.Cl,299.85,0.83,0,3,4,CNCCC=C1c2ccccc2CCc2ccccc21,no match,no match,0.05,0,0,0,CLEAR +VXBAJLGYBMTJCY-NSCUHMNNSA-N,CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1,372.47,0.58,0,0,1,CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1,no match,no match,0.17857142857142858,0,0,0,CLEAR +VTRAEEWXHOVJFV-UHFFFAOYSA-N,CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,446.51,0.38,0,8,3,CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,no match,no match,0.2727272727272727,0,0,0,CLEAR +MYSWGUAQZAJSOK-UHFFFAOYSA-N,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,331.35,0.89,0,3,4,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,no match,no match,0.25,0,0,0,CLEAR +GBEUKTWTUSPHEE-PAWGCEJPSA-N,CN1C(=O)C(F)=C[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4C(=O)NCc4nc5ncccc5[nH]4)C3CCC12,479.60,0.69,0,3,2,CN1C(=O)C(F)=C[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4C(=O)NCc4nc5ncccc5[nH]4)C3CCC12,no match,no match,0.2,0,0,0,CLEAR +RZNUIYPHQFXBAN-XLIONFOSSA-N,C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12,374.48,0.67,0,6,3,C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12,no match,no match,0.14285714285714285,0,0,0,CLEAR +LVPBYQVQBZLDAU-DZIBYMRMSA-N,CNC(=O)c1cccc(-c2ccc3c(N4C5CCC4COC5)nc(N4CCOC[C@@H]4C)nc3n2)c1,474.57,0.62,0,4,1,CNC(=O)c1cccc(-c2ccc3c(N4C5CCC4COC5)nc(N4CCOC[C@@H]4C)nc3n2)c1,no match,no match,0.2571428571428571,0,0,0,CLEAR +ODGXXYXJORZPHE-ZIAGYGMSSA-N,NCc1cc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)nc(C(F)(F)F)c1,399.34,0.77,0,4,2,NCc1cc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)nc(C(F)(F)F)c1,no match,no match,0.21428571428571427,0,0,0,CLEAR +FTLDJPRFCGDUFH-UHFFFAOYSA-N,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,467.65,0.52,0,12,3,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,no match,no match,0.17647058823529413,0,0,0,CLEAR +FBMYKMYQHCBIGU-UHFFFAOYSA-N,CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N,363.46,0.57,0,8,2,CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N,no match,no match,0.18518518518518517,0,0,0,CLEAR +XXPANQJNYNUNES-UHFFFAOYSA-N,CN1Cc2c(N)cccc2C(c2ccccc2)C1,238.33,0.77,0,1,4,CN1Cc2c(N)cccc2C(c2ccccc2)C1,no match,no match,0.1111111111111111,0,0,0,CLEAR +KQKBMHGOHXOHTD-KKUQBAQOSA-N,CN1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3ccnn3)cc2)CC1,519.63,0.40,1,10,2,CN1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3ccnn3)cc2)CC1,no match,no match,0.23684210526315788,0,0,0,CLEAR +KDXZREBVGAGZHS-UHFFFAOYSA-M,C=CCC1(C(C)C#CCC)C(=O)[N-]C(=O)N(C)C1=O.[Na+],284.29,0.47,0,3,4,C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O,no match,no match,0.2631578947368421,0,0,0,CLEAR +KVCQTKNUUQOELD-UHFFFAOYSA-N,Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1csc2c(N)ncnc12,478.94,0.30,1,4,2,Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1csc2c(N)ncnc12,no match,no match,0.21212121212121213,0,0,0,CLEAR +CJLUYLRKLUYCEK-UHFFFAOYSA-N,Cl.FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1,454.28,0.47,1,5,4,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1,no match,no match,0.1724137931034483,0,0,0,CLEAR +PUFQVTATUTYEAL-UHFFFAOYSA-N,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,343.47,0.67,0,10,4,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,no match,no match,0.2,0,0,0,CLEAR +YEZNLOUZAIOMLT-UHFFFAOYSA-N,Cc1c(Cl)cccc1Nc1ccccc1C(=O)O,261.71,0.87,0,3,4,Cc1c(Cl)cccc1Nc1ccccc1C(=O)O,no match,no match,0.16666666666666666,0,0,0,CLEAR +XFZLBLTUANGZBD-UHFFFAOYSA-N,Cl.Cl.N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1,635.49,0.23,2,9,4,N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1,no match,no match,0.17073170731707318,0,0,0,CLEAR +MUICUPWICXUNRS-GDCCIXDYSA-N,CC1=CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)[C@H]2CC[C@](O)(CO[C@H]3CCOC3)CC2)CC1,543.73,0.35,2,7,2,CC1=CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)[C@H]2CC[C@](O)(CO[C@H]3CCOC3)CC2)CC1,no match,no match,0.18421052631578946,0,0,0,CLEAR +RHKZVMUBMXGOLL-UHFFFAOYSA-N,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1.Cl,327.85,0.82,0,6,4,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,no match,no match,0.19047619047619047,0,0,0,CLEAR +DWYRIWUZIJHQKQ-SANMLTNESA-N,Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1,498.57,0.39,0,5,4,Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1,no match,no match,0.2702702702702703,0,0,0,CLEAR +BTFMCMVEUCGQDX-UHFFFAOYSA-N,CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2,410.58,0.65,0,7,4,CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2,no match,no match,0.13793103448275862,0,0,0,CLEAR +USSIQXCVUWKGNF-UHFFFAOYSA-N,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,309.45,0.76,0,7,4,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,no match,no match,0.08695652173913043,0,0,0,CLEAR +IYFNEFQTYQPVOC-UHFFFAOYSA-N,CCCOc1ccc(S(=O)(=O)NCCC2CCCN2C)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1,516.67,0.40,1,11,3,CCCOc1ccc(S(=O)(=O)NCCC2CCCN2C)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1,no match,no match,0.2777777777777778,0,0,0,CLEAR +ACCMWZWAEFYUGZ-UHFFFAOYSA-N,CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21,463.62,0.44,0,10,4,CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21,no match,no match,0.17647058823529413,0,0,0,CLEAR +WTYGAUXICFETTC-UHFFFAOYSA-N,CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O,236.27,0.56,0,2,4,CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O,no match,no match,0.29411764705882354,0,0,0,CLEAR +CQBKFGJRAOXYIP-UHFFFAOYSA-N,COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1.O=C(O)CCC(=O)O,581.59,0.41,1,9,4,COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1.O=C(O)CCC(=O)O,no match,no match,0.24390243902439024,0,0,0,CLEAR +PGXYIBJJCLWJST-MUUNZHRXSA-N,Cc1ccc(C(=O)N(CCCN)[C@@H](c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1,517.07,0.27,2,9,1,Cc1ccc(C(=O)N(CCCN)[C@@H](c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1,no match,no match,0.13513513513513514,0,0,0,CLEAR +RAOHHYUBMJLHNC-UHFFFAOYSA-N,CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1.Cl.O,363.95,0.77,1,2,4,CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1,no match,no match,0.045454545454545456,0,0,0,CLEAR +XNCDYJFPRPDERF-UHFFFAOYSA-N,CCN(CC)C(=O)C1(c2ccccc2)CC1CN.Cl,282.81,0.86,0,5,4,CCN(CC)C(=O)C1(c2ccccc2)CC1CN,no match,no match,0.16666666666666666,0,0,0,CLEAR +ZEWQUBUPAILYHI-UHFFFAOYSA-N,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,407.51,0.71,0,4,4,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,no match,no match,0.10714285714285714,0,0,0,CLEAR +FTBQORVNHOIASH-CKYFFXLPSA-N,CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O,209.29,0.69,0,4,3,CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O,no match,no match,0.2,0,0,0,CLEAR +UCRHFBCYFMIWHC-UHFFFAOYSA-N,Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1,535.52,0.33,2,6,3,Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1,no match,no match,0.16216216216216217,0,0,0,CLEAR +XQVVPGYIWAGRNI-JOCHJYFZSA-N,CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1,521.67,0.57,1,7,2,CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1,no match,no match,0.2631578947368421,0,0,0,CLEAR +RSMYFSPOTCDHHJ-GOSISDBHSA-N,COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12,479.59,0.51,0,7,1,COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12,no match,no match,0.2857142857142857,0,0,0,CLEAR +SWECWXGUJQLXJF-BTJKTKAUSA-N,CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1.O=C(O)/C=C\C(=O)O,408.50,0.82,0,5,4,CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1,no match,no match,0.09090909090909091,0,0,0,CLEAR +XPCFTKFZXHTYIP-PMACEKPBSA-N,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O,424.50,0.60,0,9,4,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O,no match,no match,0.22580645161290322,0,0,0,CLEAR +YBCPYHQFUMNOJG-UHFFFAOYSA-N,COc1cc2c(cc1OC)C(CCc1ccc(Cl)cc1)N(C)CC2,345.87,0.79,0,5,4,COc1cc2c(cc1OC)C(CCc1ccc(Cl)cc1)N(C)CC2,no match,no match,0.125,0,0,0,CLEAR +MJJDYOLPMGIWND-UHFFFAOYSA-N,c1ccc2cc(COC3CCNCC3)ccc2c1,241.33,0.89,0,3,1,c1ccc2cc(COC3CCNCC3)ccc2c1,no match,no match,0.1111111111111111,0,0,0,CLEAR +WCWUXEGQKLTGDX-LLVKDONJSA-N,Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1,370.38,0.56,0,5,3,Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1,no match,no match,0.25925925925925924,0,0,0,CLEAR +UIEATEWHFDRYRU-UHFFFAOYSA-N,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1,366.55,0.60,0,10,4,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1,no match,no match,0.1111111111111111,0,0,0,CLEAR +GMTYREVWZXJPLF-SXWPHCFWSA-N,O=C(O)C(O)C(O)C(=O)O.Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3,477.55,0.88,0,2,4,Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3,no match,no match,0.125,0,0,0,CLEAR +HRSANNODOVBCST-UHFFFAOYSA-N,CC(C)NCC(O)c1ccc2ccccc2c1,229.32,0.84,0,4,4,CC(C)NCC(O)c1ccc2ccccc2c1,no match,no match,0.11764705882352941,0,0,0,CLEAR +AUXUFNHAVGIVDC-DXTSEPBQSA-N,Cc1ccc(-c2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)on2)cc1,392.93,0.54,1,3,1,Cc1ccc(-c2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)on2)cc1,no match,no match,0.10714285714285714,0,0,0,CLEAR +SUPRUPHAEXPGPF-QWHCGFSZSA-N,c1cnc2c(c1)O[C@H]1CCN3CC[C@@]1(C2)C3,216.28,0.66,0,0,3,c1cnc2c(c1)O[C@H]1CCN3CC[C@@]1(C2)C3,no match,no match,0.1875,0,0,0,CLEAR +CZGVOBIGEBDYTP-VSGBNLITSA-N,CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1,546.69,0.29,1,13,3,CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1,no match,no match,0.23684210526315788,0,0,0,CLEAR +PMGQWSIVQFOFOQ-YKVZVUFRSA-N,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O,459.97,0.72,1,6,4,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1,no match,no match,0.08333333333333333,0,0,0,CLEAR +IJDQETGUEUJVTB-HNNXBMFYSA-N,Nc1c(C(=O)c2cccc(OC[C@@H](O)CO)c2)cnn1-c1ccc(F)cc1,371.37,0.54,0,7,1,Nc1c(C(=O)c2cccc(OC[C@@H](O)CO)c2)cnn1-c1ccc(F)cc1,no match,no match,0.25925925925925924,0,0,0,CLEAR +VMIZTXDGZPTKIK-UHFFFAOYSA-N,Cl.N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1,461.00,0.58,1,7,4,N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1,no match,no match,0.125,0,0,0,CLEAR +MWQCHHACWWAQLJ-UHFFFAOYSA-N,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1,324.81,0.84,0,3,4,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1,no match,no match,0.13043478260869565,0,0,0,CLEAR +SPWZXWDPAWDKQE-UHFFFAOYSA-N,CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC3CCCCC3)CC2)c1,450.65,0.54,0,10,3,CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC3CCCCC3)CC2)c1,no match,no match,0.22580645161290322,0,0,0,CLEAR +CURUTKGFNZGFSE-UHFFFAOYSA-N,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1,309.49,0.65,0,7,4,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1,no match,no match,0.13636363636363635,0,0,0,CLEAR +GCWIQUVXWZWCLE-INIZCTEOSA-N,Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O,365.82,0.76,0,3,3,Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O,no match,no match,0.19230769230769232,0,0,0,CLEAR +HXLOHDZQBKCUCR-WOZUAGRISA-N,CC(C)n1c(=O)c(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C[C@@H](O)CN(C)S(C)(=O)=O)cc2ccccc21,504.65,0.56,1,8,2,CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN(C)S(C)(=O)=O)cc2ccccc21,no match,no match,0.2571428571428571,0,0,0,CLEAR +NSMXQKNUPPXBRG-VIFPVBQESA-N,C[C@H](O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,280.33,0.78,0,5,2,C[C@H](O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,no match,no match,0.35,0,0,0,CLEAR +DUGOZIWVEXMGBE-CHWSQXEVSA-N,COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1,233.31,0.81,0,3,4,COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1,no match,no match,0.17647058823529413,0,0,0,CLEAR +VYVKHNNGDFVQGA-UHFFFAOYSA-N,CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1,429.56,0.34,0,13,4,CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1,no match,no match,0.1935483870967742,0,0,0,CLEAR +LICVMCOINZNZNW-BATHLIJTSA-N,CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@H](NS(C)(=O)=O)CC[C@]34C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C.Cl,541.24,0.52,2,2,2,CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@H](NS(C)(=O)=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,no match,no match,0.14285714285714285,0,0,0,CLEAR +MSIJLVMSKDXAQN-UHFFFAOYSA-N,CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.Cl,337.29,0.85,0,3,1,CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,no match,no match,0.09523809523809523,0,0,0,CLEAR +MUGXRYIUWFITCP-PGRDOPGGSA-N,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1,410.42,0.67,0,6,4,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1,no match,no match,0.2,0,0,0,CLEAR +LZLBRISQTJVZNP-UHFFFAOYSA-N,CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CO)c2)cc1,461.62,0.57,0,10,1,CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CO)c2)cc1,no match,no match,0.1875,0,0,0,CLEAR +YOYLLRBMGQRFTN-IOMBULRVSA-N,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1)[C@H]2O5,413.56,0.69,0,2,1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1)[C@H]2O5,no match,no match,0.16666666666666666,0,0,0,CLEAR +PNUZDKCDAWUEGK-CYZMBNFOSA-N,N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2,409.82,0.81,0,3,2,N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2,no match,no match,0.21428571428571427,0,0,0,CLEAR +BABFYCSPNDKXRI-UHFFFAOYSA-N,NCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,489.09,0.50,0,10,2,NCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,no match,no match,0.18181818181818182,0,0,0,CLEAR +KOAITBOFZOEDOC-BJMVGYQFSA-N,Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1,462.50,0.25,1,6,1,Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1,no match,no match,0.15151515151515152,0,0,0,CLEAR +TTZSNFLLYPYKIL-UHFFFAOYSA-N,Cc1cc2cc(Oc3ccnc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)n3)ccc2[nH]1,480.59,0.32,0,10,3,Cc1cc2cc(Oc3ccnc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)n3)ccc2[nH]1,no match,no match,0.2647058823529412,0,0,0,CLEAR +NRJKIOCCERLIDG-GOSISDBHSA-N,COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1,559.62,0.26,2,8,1,COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1,no match,no match,0.225,0,0,0,CLEAR +SHZKQBHERIJWAO-AATRIKPKSA-N,O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1,228.25,0.81,0,4,3,O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1,no match,no match,0.23529411764705882,0,0,0,CLEAR +PCFGECQRSMVKCC-UHFFFAOYSA-N,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.Cl.Cl,392.80,0.76,0,8,4,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,no match,no match,0.13636363636363635,0,0,0,CLEAR +IFGWYHGYNVGVRB-UHFFFAOYSA-N,CC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(C(=O)NCCN(C)C)cc21,416.47,0.60,0,8,3,CC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(C(=O)NCCN(C)C)cc21,no match,no match,0.2,0,0,0,CLEAR +KVHRYLNQDWXAGI-UHFFFAOYSA-N,COc1cn(-c2ccc(-n3cccn3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O,428.43,0.43,0,5,2,COc1cn(-c2ccc(-n3cccn3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O,no match,no match,0.25,0,0,0,CLEAR +RDUHXGIIUDVSHR-UHFFFAOYSA-N,CCCCNCC(O)c1ccc(O)cc1,209.29,0.63,0,6,4,CCCCNCC(O)c1ccc(O)cc1,no match,no match,0.2,0,0,0,CLEAR +IMOZEMNVLZVGJZ-QGZVFWFLSA-N,CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC,460.51,0.60,0,8,4,CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC,no match,no match,0.28125,0,0,0,CLEAR +IUVSEUFHPNITEQ-UHFFFAOYSA-N,Fc1ccc(-c2cncc(CN3CCN(c4cccc5c4OCCO5)CC3)c2)cc1,405.47,0.66,0,4,1,Fc1ccc(-c2cncc(CN3CCN(c4cccc5c4OCCO5)CC3)c2)cc1,no match,no match,0.16666666666666666,0,0,0,CLEAR +NEQYWYXGTJDAKR-JTQLQIEISA-N,C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O,354.80,0.76,0,3,1,C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O,no match,no match,0.24,0,0,0,CLEAR +JALHGCPDPSNJNY-UHFFFAOYSA-N,CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2.Cl,409.91,0.75,0,5,4,CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2,no match,no match,0.15384615384615385,0,0,0,CLEAR +IUEWXNHSKRWHDY-PHIMTYICSA-N,CCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1,323.42,0.83,0,6,3,CCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1,no match,no match,0.3181818181818182,0,0,0,CLEAR +UNVWTBOGMHPKJM-CWKRKGSWSA-N,CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](CN2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1,455.57,0.70,0,6,2,CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](CN2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1,no match,no match,0.15625,0,0,0,CLEAR +PKQXLRYFPSZKDU-QFIPXVFZSA-N,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCN1CCN(C)CC1)c1nnc(C)n1-2,540.14,0.46,1,7,1,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCN1CCN(C)CC1)c1nnc(C)n1-2,no match,no match,0.21621621621621623,0,0,0,CLEAR +ZUQBAQVRAURMCL-DOMZBBRYSA-N,Nc1nc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,443.46,0.32,1,9,2,Nc1nc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,no match,no match,0.34375,0,0,0,CLEAR 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+JFMWPOCYMYGEDM-XFULWGLBSA-N,N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O,404.37,0.80,0,4,4,N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1,no match,no match,0.2608695652173913,0,0,0,CLEAR +ZLHFILGSQDJULK-UHFFFAOYSA-N,COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O,518.93,0.33,2,6,3,COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O,no match,no match,0.21621621621621623,0,0,0,CLEAR +PHLBKPHSAVXXEF-UHFFFAOYSA-N,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,371.87,0.69,0,5,4,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,no match,no match,0.23076923076923078,0,0,0,CLEAR +HQSBCDPYXDGTCL-UHFFFAOYSA-N,Cc1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)ccc1N,321.34,0.55,0,3,2,Cc1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)ccc1N,no match,no match,0.3333333333333333,0,0,0,CLEAR +JWHYSEDOYMYMNM-QGZVFWFLSA-N,CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1,444.47,0.49,1,11,3,CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1,no match,no match,0.16666666666666666,0,0,0,CLEAR +HCAWPGARWVBULJ-IAGOWNOFSA-N,CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21,314.47,0.57,1,4,2,CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21,no match,no match,0.08695652173913043,0,0,0,CLEAR +LVXJQMNHJWSHET-AATRIKPKSA-N,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1,469.95,0.47,1,7,4,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1,no match,no match,0.21212121212121213,0,0,0,CLEAR +KXNZMBFOWDNCRU-QVMZSJACSA-N,CCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O.Cl,295.76,0.56,0,3,2,CCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O,no match,no match,0.3333333333333333,0,0,0,CLEAR +FVWPYVZWVOLAOP-DQEYMECFSA-N,CCOC(=O)[C@H](CCCc1ccccc1)C1(C(=O)N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1,534.65,0.42,1,11,2,CCOC(=O)[C@H](CCCc1ccccc1)C1(C(=O)N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1,no match,no match,0.20512820512820512,0,0,0,CLEAR +YPELFRMCRYSPKZ-UHFFFAOYSA-N,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,421.90,0.67,0,7,3,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,no match,no match,0.20689655172413793,0,0,0,CLEAR +RXKMOPXNWTYEHI-RDRKJGRWSA-N,Cl.Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1,477.43,0.54,1,6,4,Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1,no match,no match,0.06666666666666667,0,0,0,CLEAR +JLQQRYOWGCIMMZ-UHFFFAOYSA-N,CC(C)n1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21,294.31,0.80,0,3,1,CC(C)n1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21,no match,no match,0.2727272727272727,0,0,0,CLEAR +BENUHBSJOJMZEE-UHFFFAOYSA-N,O=C(NCCN1CCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2ccc(F)cc12,462.57,0.58,0,7,1,O=C(NCCN1CCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2ccc(F)cc12,no match,no match,0.17647058823529413,0,0,0,CLEAR +DOHVAKFYAHLCJP-UHFFFAOYSA-N,Nc1nc2c(Cc3cccnc3)c[nH]c2c(=O)[nH]1,241.25,0.62,0,2,1,Nc1nc2c(Cc3cccnc3)c[nH]c2c(=O)[nH]1,no match,no match,0.3333333333333333,0,0,0,CLEAR +IFLZPECPTYCEBR-VIEYUMQNSA-N,COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2.O=C(O)/C=C\C(=O)O,444.55,0.80,0,5,4,COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2,no match,no match,0.13043478260869565,0,0,0,CLEAR +LNDYQNTTYXLTNH-RTBBDAMFSA-N,O.O=C(O)[C@@H]1C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1,297.36,0.75,0,4,2,O=C(O)[C@@H]1C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1,no match,no match,0.35,0,0,0,CLEAR +NEBUOXBYNAHKFV-NRFANRHFSA-N,O=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2[C@]12COc1cc3c(cc12)OCO3,429.35,0.61,0,2,2,O=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2[C@]12COc1cc3c(cc12)OCO3,no match,no match,0.1935483870967742,0,0,0,CLEAR +MLSQGNCUYAMAHD-ITNVBOSISA-N,CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O,838.88,0.28,2,6,4,CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O,no match,no match,0.25862068965517243,0,0,0,CLEAR +RTRQQBHATOEIAF-UUOKFMHZSA-N,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N,258.23,0.39,0,3,3,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N,no match,no match,0.5,0,0,0,CLEAR +NWIUTZDMDHAVTP-UHFFFAOYSA-N,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,307.43,0.62,0,11,4,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,no match,no match,0.18181818181818182,0,0,0,CLEAR +MCPBSUCAISQZQK-JTQLQIEISA-N,C[C@@H](C1CC1)N1Cc2cc(-c3cc(C(=O)N(C)C)no3)cc(Cl)c2C1=O,373.84,0.82,0,4,1,C[C@@H](C1CC1)N1Cc2cc(-c3cc(C(=O)N(C)C)no3)cc(Cl)c2C1=O,no match,no match,0.23076923076923078,0,0,0,CLEAR +RKUNBYITZUJHSG-SPUOUPEWSA-N,CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2,289.37,0.86,0,4,4,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2,no match,no match,0.19047619047619047,0,0,0,CLEAR +CETWSOHVEGTIBR-FORAGAHYSA-N,CS(=O)(=O)O.CS(=O)(=O)O.C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN,455.60,0.62,0,8,4,C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN,no match,no match,0.21052631578947367,0,0,0,CLEAR +SJKBXKKZBKCHET-UQIIZPHYSA-N,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNC(C)C.Cl,469.97,0.47,0,5,2,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNC(C)C,no match,no match,0.21875,0,0,0,CLEAR +ZPUCINDJVBIVPJ-LJISPDSOSA-N,COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C,303.36,0.80,0,3,4,COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C,no match,no match,0.22727272727272727,0,0,0,CLEAR +WEXRUCMBJFQVBZ-UHFFFAOYSA-N,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,226.28,0.71,0,4,4,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,no match,no match,0.3125,0,0,0,CLEAR +GMDCDXMAFMEDAG-BTJKTKAUSA-N,CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.O=C(O)/C=C\C(=O)O,401.85,0.72,0,0,4,CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1,no match,no match,0.1,0,0,0,CLEAR +HSBKFSPNDWWPSL-VDTYLAMSSA-N,Nc1nc(=O)n([C@@H]2C=C[C@H](CO)O2)cc1F,227.19,0.66,0,2,2,Nc1nc(=O)n([C@@H]2C=C[C@H](CO)O2)cc1F,no match,no match,0.375,0,0,0,CLEAR +PJWPNDMDCLXCOM-UHFFFAOYSA-N,COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1,352.48,0.84,0,6,4,COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1,no match,no match,0.15384615384615385,0,0,0,CLEAR +AKFNKZFJBFQFAA-DIOPXHOYSA-N,CCOC(=O)C12CCC(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)(CC1)CC2,351.42,0.76,0,5,2,CCOC(=O)C12CCC(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)(CC1)CC2,no match,no match,0.24,0,0,0,CLEAR +VWVKUNOPTJGDOB-BDHVOXNPSA-N,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,386.44,0.63,0,4,3,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,no match,no match,0.21428571428571427,0,0,0,CLEAR +BLGWHBSBBJNKJO-UHFFFAOYSA-N,Nc1nc2cc(-c3ccc4ncc(C(=O)N5CCOCC5)n4c3)ccc2o1,363.38,0.59,0,2,2,Nc1nc2cc(-c3ccc4ncc(C(=O)N5CCOCC5)n4c3)ccc2o1,no match,no match,0.2962962962962963,0,0,0,CLEAR +DBSMLQTUDJVICQ-CJODITQLSA-N,Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br,483.37,0.35,0,4,1,Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br,no match,no match,0.25806451612903225,0,0,0,CLEAR +JTMITOKKUMVWRT-UHFFFAOYSA-N,CCOc1ccc(-c2cc(C)cn2-c2ccc(S(N)(=O)=O)cc2)cc1,356.45,0.76,0,5,2,CCOc1ccc(-c2cc(C)cn2-c2ccc(S(N)(=O)=O)cc2)cc1,no match,no match,0.2,0,0,0,CLEAR +OJMMVQQUTAEWLP-KIDUDLJLSA-N,CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1,406.55,0.37,0,7,4,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1,no match,no match,0.2962962962962963,0,0,0,CLEAR +GPMXUUPHFNMNDH-UHFFFAOYSA-N,O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1,409.42,0.55,0,6,4,O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1,no match,no match,0.10344827586206896,0,0,0,CLEAR +OAAZMUGLOXGVNH-UHFFFAOYSA-N,O=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1,341.45,0.88,0,3,1,O=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1,no match,no match,0.16,0,0,0,CLEAR +CYGODHVAJQTCBG-UHFFFAOYSA-N,O=c1[nH]c2cccc(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)c2o1,385.47,0.57,0,4,3,O=c1[nH]c2cccc(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)c2o1,no match,no match,0.1724137931034483,0,0,0,CLEAR +ANDGGVOPIJEHOF-UHFFFAOYSA-N,O=C(c1ccc2nccnc2c1)N1CCCCC1,241.29,0.77,0,1,2,O=C(c1ccc2nccnc2c1)N1CCCCC1,no match,no match,0.2222222222222222,0,0,0,CLEAR +IXHBTMCLRNMKHZ-LBPRGKRZSA-N,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,291.39,0.87,0,5,4,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,no match,no match,0.19047619047619047,0,0,0,CLEAR +APWZIFIAVVFPNT-PELKAZGASA-N,C[C@@H](C(N)=O)[C@H](N)c1nc2ccc(C(C)(C)C)cc2[nH]1,274.37,0.80,0,3,1,C[C@@H](C(N)=O)[C@H](N)c1nc2ccc(C(C)(C)C)cc2[nH]1,no match,no match,0.25,0,0,0,CLEAR +BOTHKNZTGGXFEQ-UHFFFAOYSA-N,CN(C)CC1CCOC1(c1ccccc1)c1ccccc1,281.40,0.85,0,4,2,CN(C)CC1CCOC1(c1ccccc1)c1ccccc1,no match,no match,0.09523809523809523,0,0,0,CLEAR +BNHGKKNINBGEQL-UHFFFAOYSA-M,CCC1(CCC(C)C)C(=O)N=C([O-])NC1=O.[Na+],248.26,0.71,0,4,4,CCC1(CCC(C)C)C(=O)N=C(O)NC1=O,no match,no match,0.3125,0,0,0,CLEAR +CLUKHUGGXSIGRX-UHFFFAOYSA-N,CC1(C)CC(C)(C)CC(C)(N)C1.CS(=O)(=O)O,265.42,0.59,0,0,3,CC1(C)CC(C)(C)CC(C)(N)C1,no match,no match,0.08333333333333333,0,0,0,CLEAR +PHOZOHFUXHPOCK-QMMMGPOBSA-N,CC[C@@H]1SC2(CCN(C)CC2)NC1=O,214.33,0.71,0,1,2,CC[C@@H]1SC2(CCN(C)CC2)NC1=O,no match,no match,0.21428571428571427,0,0,0,CLEAR +JQORWGARJVSRBA-QOTTZFGFSA-N,C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12,667.61,0.29,2,5,1,C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12,no match,no match,0.13333333333333333,0,0,0,CLEAR +VVECGOCJFKTUAX-UHFFFAOYSA-N,CNc1ccc(-c2nc3ccc(O)cc3s2)cc1F,274.32,0.75,0,2,4,CNc1ccc(-c2nc3ccc(O)cc3s2)cc1F,no match,no match,0.15789473684210525,0,0,0,CLEAR +ZYQXEVJIFYIBHZ-UHFFFAOYSA-N,CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21,547.97,0.24,2,9,1,CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21,no match,no match,0.21052631578947367,0,0,0,CLEAR +LWJGMYMNSNVCEM-UHFFFAOYSA-N,COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1,409.41,0.67,0,6,1,COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1,no match,no match,0.2,0,0,0,CLEAR +SNHCRNMVYDHVDT-UHFFFAOYSA-N,COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1,279.34,0.73,0,3,2,COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1,no match,no match,0.19047619047619047,0,0,0,CLEAR +XSCGXQMFQXDFCW-UHFFFAOYSA-N,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,352.43,0.74,1,4,4,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,no match,no match,0.08333333333333333,0,0,0,CLEAR +LNXDUSQEXVQFGP-UHFFFAOYSA-N,O=C(CN1CCOCC1)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1,373.50,0.83,0,6,2,O=C(CN1CCOCC1)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1,no match,no match,0.2222222222222222,0,0,0,CLEAR +WFBMIPUMYUHANP-UHFFFAOYSA-N,CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1.Cl,412.91,0.68,0,7,4,CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1,no match,no match,0.25925925925925924,0,0,0,CLEAR +ZMZNWNTZRWXTJU-UHFFFAOYSA-N,CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4ncco4)c(OCC(=O)O)c3)CC2)cc1,501.56,0.47,1,9,3,CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4ncco4)c(OCC(=O)O)c3)CC2)cc1,no match,no match,0.2857142857142857,0,0,0,CLEAR +AATHXZYXWMKUFC-UHFFFAOYSA-N,O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1F,452.82,0.54,0,8,1,O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1F,no match,no match,0.25806451612903225,0,0,0,CLEAR +UMSGKTJDUHERQW-UHFFFAOYSA-N,Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2,393.70,0.61,0,1,3,Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2,no match,no match,0.18181818181818182,0,0,0,CLEAR +QPCVHQBVMYCJOM-UHFFFAOYSA-N,CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1,367.49,0.69,0,7,4,CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1,no match,no match,0.14814814814814814,0,0,0,CLEAR +BGRJTUBHPOOWDU-NSHDSACASA-N,CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,341.43,0.79,0,6,2,CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,no match,no match,0.30434782608695654,0,0,0,CLEAR +BOYLPLUVCXUHDJ-UHFFFAOYSA-N,Cl.Cl.NC(=O)c1cnc2n1CCc1ccccc1C21CCNCC1,369.30,0.83,0,1,2,NC(=O)c1cnc2n1CCc1ccccc1C21CCNCC1,no match,no match,0.22727272727272727,0,0,0,CLEAR +KHPKQFYUPIUARC-UHFFFAOYSA-N,Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1,293.73,0.89,0,4,4,Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1,no match,no match,0.15,0,0,0,CLEAR +XQSPYNMVSIKCOC-UHFFFAOYSA-N,Nc1nc(=O)n(C2CSC(CO)O2)cc1F,247.25,0.73,0,2,2,Nc1nc(=O)n(C2CSC(CO)O2)cc1F,no match,no match,0.375,0,0,0,CLEAR +CGDDQFMPGMYYQP-UHFFFAOYSA-N,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C.O=P(O)(O)O,437.48,0.80,0,8,4,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,no match,no match,0.16,0,0,0,CLEAR +UGFHIPBXIWJXNA-UHFFFAOYSA-N,Clc1cccc(C(c2ccc3nc[nH]c3c2)n2ccnc2)c1,308.77,0.62,0,3,2,Clc1cccc(C(c2ccc3nc[nH]c3c2)n2ccnc2)c1,no match,no match,0.18181818181818182,0,0,0,CLEAR +DCGDPJCUIKLTDU-QWQRMKEZSA-N,Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)F)n2)ncc1-c1ccnc(C(F)(F)F)c1,490.46,0.48,1,6,2,Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)F)n2)ncc1-c1ccnc(C(F)(F)F)c1,no match,no match,0.22857142857142856,0,0,0,CLEAR +HWGQMRYQVZSGDQ-HZPDHXFCSA-N,Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1,380.36,0.56,0,2,4,Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1,no match,no match,0.25,0,0,0,CLEAR +WSXKZIDINJKWPM-PPPDGRNVSA-N,CN[C@H](C)CCC=C(C)C.CN[C@H](C)CCC=C(C)C.O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O,492.65,0.59,0,4,2,CN[C@H](C)CCC=C(C)C.CN[C@H](C)CCC=C(C)C.O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O,no match,no match,0.29411764705882354,0,0,0,CLEAR +BOLDZXRCJAJADM-AAXBYHQXSA-N,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314.O.O.O.O=S(=O)(O)O,750.86,0.80,0,1,4,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,no match,no match,0.18181818181818182,0,0,0,CLEAR +WKDACQVEJIVHMZ-UHFFFAOYSA-N,CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1,504.66,0.41,1,5,1,CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1,no match,no match,0.19444444444444445,0,0,0,CLEAR +KEJXLQUPYHWCNM-UHFFFAOYSA-N,CCCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OC)c1,337.42,0.61,0,10,4,CCCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OC)c1,no match,no match,0.25,0,0,0,CLEAR +ASWVTGNCAZCNNR-UHFFFAOYSA-N,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,278.34,0.83,0,3,4,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,no match,no match,0.3157894736842105,0,0,0,CLEAR +HRRBJVNMSRJFHQ-UHFFFAOYSA-N,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,392.50,0.67,0,7,3,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,no match,no match,0.1724137931034483,0,0,0,CLEAR +INASOKQDNHHMRE-UHFFFAOYSA-N,CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21,438.47,0.57,1,3,1,CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21,no match,no match,0.15625,0,0,0,CLEAR +ZGGHKIMDNBDHJB-CALJPSDSSA-M,CC(C)n1c(/C=C/C(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+],433.45,0.50,0,8,4,CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,no match,no match,0.16666666666666666,0,0,0,CLEAR +LZCDAPDGXCYOEH-UHFFFAOYSA-N,COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2,412.53,0.52,1,4,4,COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2,no match,no match,0.0967741935483871,0,0,0,CLEAR +VKHVAUKFLBBZFJ-SFHVURJKSA-N,CC[C@H](Nc1cc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12)c1nc(C)no1,406.49,0.50,0,6,2,CC[C@H](Nc1cc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12)c1nc(C)no1,no match,no match,0.26666666666666666,0,0,0,CLEAR +FXQZOHBMBQTBMJ-MWPGLPCQSA-N,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3.CS(=O)(=O)O.O.O,567.59,0.45,0,1,3,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3,no match,no match,0.21875,0,0,0,CLEAR +RHIBAIKQWJNESW-YADHBBJMSA-N,COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21,499.66,0.51,0,10,2,COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21,no match,no match,0.25,0,0,0,CLEAR +GIJXKZJWITVLHI-PMOLBWCYSA-N,CN1[C@H]2CC[C@@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2,307.44,0.83,0,4,4,CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2,no match,no match,0.08695652173913043,0,0,0,CLEAR +NADLBPWBFGTESN-UHFFFAOYSA-N,CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1.Cl.Cl,585.36,0.31,2,9,1,CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1,no match,no match,0.2,0,0,0,CLEAR +HYTPDMFFHVZBOR-VNXMGFANSA-N,CCOc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1F,454.88,0.52,0,6,3,CCOc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1F,no match,no match,0.22580645161290322,0,0,0,CLEAR +FTALBRSUTCGOEG-UHFFFAOYSA-N,Nc1nc2ccc(OC(F)(F)F)cc2s1,234.20,0.82,0,1,4,Nc1nc2ccc(OC(F)(F)F)cc2s1,no match,no match,0.2,0,0,0,CLEAR +OTDGPKRCQXSTPV-JTQLQIEISA-N,CCCn1cnc(C[C@H](CCCN)C(=O)O)c1,239.32,0.72,0,8,1,CCCn1cnc(C[C@H](CCCN)C(=O)O)c1,no match,no match,0.29411764705882354,0,0,0,CLEAR +KTUFNOKKBVMGRW-UHFFFAOYSA-N,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,493.62,0.39,0,7,4,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,no match,no match,0.21621621621621623,0,0,0,CLEAR +RHGYHLPFVJEAOC-FFNUKLMVSA-L,O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Ca+2],881.00,0.50,0,8,4,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1,no match,no match,0.16129032258064516,0,0,0,CLEAR +RCUDFXMNPQNBDU-VOTSOKGWSA-N,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,417.51,0.63,0,7,4,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,no match,no match,0.26666666666666666,0,0,0,CLEAR +JKDGKIBAOAFRPJ-ZBINZKHDSA-N,CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F,361.37,0.81,0,6,2,CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12,no match,no match,0.2692307692307692,0,0,0,CLEAR +YYUAYBYLJSNDCX-UHFFFAOYSA-N,Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1,335.34,0.86,0,2,4,Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1,no match,no match,0.34782608695652173,0,0,0,CLEAR +GWNOTCOIYUNTQP-FQLXRVMXSA-N,CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2,577.72,0.38,1,10,3,CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2,no match,no match,0.21428571428571427,0,0,0,CLEAR +FCRFVPZAXGJLPW-UHFFFAOYSA-N,Cc1cc(C)c2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1,392.55,0.61,0,6,2,Cc1cc(C)c2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1,no match,no match,0.20689655172413793,0,0,0,CLEAR +CPFJLLXFNPCTDW-BWSPSPBFSA-N,CN1[C@H]2CC[C@@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O,403.54,0.83,0,4,4,CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2,no match,no match,0.08695652173913043,0,0,0,CLEAR +OUJTZYPIHDYQMC-LJQANCHMSA-N,COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O,378.43,0.68,0,7,4,COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O,no match,no match,0.21428571428571427,0,0,0,CLEAR +XUMALORDVCFWKV-IBGZPJMESA-N,C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1,528.58,0.34,1,4,2,C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1,no match,no match,0.25,0,0,0,CLEAR +KZVVGZKAVZUACK-BJILWQEISA-N,Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.Cl,402.89,0.62,0,5,4,Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1,no match,no match,0.21428571428571427,0,0,0,CLEAR +DAYKLWSKQJBGCS-NRFANRHFSA-N,CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O,437.52,0.39,1,9,3,CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O,no match,no match,0.1935483870967742,0,0,0,CLEAR +XHILEZUETWRSHC-NRGUFEMZSA-N,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5.Cl,321.80,0.79,0,0,4,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5,no match,no match,0.19047619047619047,0,0,0,CLEAR +ZDIGNSYAACHWNL-UHFFFAOYSA-N,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1,319.25,0.83,0,5,4,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1,no match,no match,0.10526315789473684,0,0,0,CLEAR +MSYKRHVOOPPJKU-BDAKNGLRSA-N,CCC[C@@H]1CC(=O)N([C@@H](CC)C(N)=O)C1,212.29,0.74,0,5,4,CCC[C@@H]1CC(=O)N([C@@H](CC)C(N)=O)C1,no match,no match,0.26666666666666666,0,0,0,CLEAR +SEJLPXCPMNSRAM-GOSISDBHSA-N,CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,454.49,0.48,0,4,2,CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,no match,no match,0.2647058823529412,0,0,0,CLEAR +HKFMQJUJWSFOLY-OAQYLSRUSA-N,Fc1ccc(-c2cncc(CNC[C@H]3CCc4ccccc4O3)c2)cc1,348.42,0.74,0,5,3,Fc1ccc(-c2cncc(CNC[C@H]3CCc4ccccc4O3)c2)cc1,no match,no match,0.11538461538461539,0,0,0,CLEAR +QVYRGXJJSLMXQH-UHFFFAOYSA-N,Cc1ccccc1C(OCCN(C)C)c1ccccc1,269.39,0.79,0,6,4,Cc1ccccc1C(OCCN(C)C)c1ccccc1,no match,no match,0.1,0,0,0,CLEAR +IQOWHZHNGJXGHG-UHFFFAOYSA-N,O=C(c1ccc(Oc2ccc(F)cc2)nc1)N1CCCN(C2CCC2)CC1,369.44,0.82,0,4,2,O=C(c1ccc(Oc2ccc(F)cc2)nc1)N1CCCN(C2CCC2)CC1,no match,no match,0.18518518518518517,0,0,0,CLEAR +WNMJYKCGWZFFKR-UHFFFAOYSA-N,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC,389.46,0.65,0,8,4,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC,no match,no match,0.32142857142857145,0,0,0,CLEAR +CPBHSHYQQLFAPW-ZWKOTPCHSA-N,COc1ccc(F)cc1C[C@@](O)(C1CCOCC1)[C@@H]1CNCCO1,339.41,0.85,0,5,3,COc1ccc(F)cc1C[C@@](O)(C1CCOCC1)[C@@H]1CNCCO1,no match,no match,0.20833333333333334,0,0,0,CLEAR +GJOHLWZHWQUKAU-UHFFFAOYSA-N,COc1cc(NC(C)CCCN)c2ncccc2c1.O=P(O)(O)O.O=P(O)(O)O,455.34,0.84,0,6,4,COc1cc(NC(C)CCCN)c2ncccc2c1,no match,no match,0.21052631578947367,0,0,0,CLEAR +MDEJTPWQNNMAQF-BVMLLJBZSA-N,C=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C,321.50,0.70,0,3,3,C=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C,no match,no match,0.13043478260869565,0,0,0,CLEAR +WHQCHUCQKNIQEC-UHFFFAOYSA-N,CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,424.09,0.57,1,3,4,CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,no match,no match,0.13636363636363635,0,0,0,CLEAR +WYFCZWSWFGJODV-MIANJLSGSA-N,CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1,659.08,0.29,1,7,1,CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1,no match,no match,0.2765957446808511,0,0,0,CLEAR +CMHHMUWAYWTMGS-UHFFFAOYSA-N,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N,308.42,0.41,0,10,4,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N,no match,no match,0.22727272727272727,0,0,0,CLEAR +DCSUBABJRXZOMT-UHFFFAOYSA-N,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC,465.95,0.44,0,9,4,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC,no match,no match,0.21875,0,0,0,CLEAR +WSYALRNYQFNNGP-HKBQPEDESA-N,COC(=O)[C@H](c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1,572.63,0.23,2,7,2,COC(=O)[C@H](c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1,no match,no match,0.11904761904761904,0,0,0,CLEAR +QHATUKWEVNMHRY-UHFFFAOYSA-N,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12.O=C(O)CC(O)C(=O)O,469.56,0.88,0,6,4,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12.O=C(O)CC(O)C(=O)O,no match,no match,0.3125,0,0,0,CLEAR +MHFMTUBUVQZIRE-WINRQGAFSA-N,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,799.99,0.23,1,13,2,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,no match,no match,0.22807017543859648,0,0,0,CLEAR +VRSLTNZJOUZKLX-UHFFFAOYSA-N,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cl.O.O,365.86,0.73,0,2,4,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,no match,no match,0.18181818181818182,0,0,0,CLEAR +GERJIEKMNDGSCS-DQEYMECFSA-N,O=C(O)c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)cc1,481.55,0.37,1,8,2,O=C(O)c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)cc1,no match,no match,0.19444444444444445,0,0,0,CLEAR +MVFGUOIZUNYYSO-UHFFFAOYSA-N,CCCNC(C)C(=O)Nc1ccccc1C,220.32,0.80,0,5,4,CCCNC(C)C(=O)Nc1ccccc1C,no match,no match,0.1875,0,0,0,CLEAR +RNMAUIMMNAHKQR-QFBILLFUSA-N,C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1,489.54,0.37,1,7,1,C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1,no match,no match,0.17142857142857143,0,0,0,CLEAR +RKUNBYITZUJHSG-FXUDXRNXSA-N,CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2,289.37,0.86,0,4,4,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2,no match,no match,0.19047619047619047,0,0,0,CLEAR +YLMAHDNUQAMNNX-UHFFFAOYSA-N,CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,589.72,0.39,0,7,4,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,no match,no match,0.21621621621621623,0,0,0,CLEAR +JUMYIBMBTDDLNG-OJERSXHUSA-N,COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1.Cl,269.77,0.81,0,3,4,COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1,no match,no match,0.17647058823529413,0,0,0,CLEAR +UKUPJASJNQDHPH-UHFFFAOYSA-N,CCN1CCC(c2cccc(S(C)(=O)=O)c2F)CC1,285.38,0.86,0,3,1,CCN1CCC(c2cccc(S(C)(=O)=O)c2F)CC1,no match,no match,0.15789473684210525,0,0,0,CLEAR +ZHNFLHYOFXQIOW-AHSOWCEXSA-N,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.O.O.O=S(=O)(O)O,782.96,0.88,0,4,4,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,no match,no match,0.16666666666666666,0,0,0,CLEAR +TTWJBBZEZQICBI-UHFFFAOYSA-N,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,299.80,0.76,0,7,4,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,no match,no match,0.25,0,0,0,CLEAR +YBBLVLTVTVSKRW-UHFFFAOYSA-N,CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,293.37,0.87,0,4,4,CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,no match,no match,0.22727272727272727,0,0,0,CLEAR +UHTHHESEBZOYNR-UHFFFAOYSA-N,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1,475.36,0.54,1,6,4,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1,no match,no match,0.2,0,0,0,CLEAR +BJCJYEYYYGBROF-UHFFFAOYSA-N,Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1,562.60,0.32,2,7,3,Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1,no match,no match,0.21951219512195122,0,0,0,CLEAR +JBNWDYGOTHQHOZ-UHFFFAOYSA-N,COc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N(C)C)cn2C,479.55,0.40,0,6,1,COc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N(C)C)cn2C,no match,no match,0.2,0,0,0,CLEAR +KYLOBHXXQOZRKK-FICVDOATSA-N,CN1C[C@H]2[C@@H](C1)[C@@H]2CN(Cc1ccc(F)c(Cl)c1)C(=O)c1cn(C)cn1,376.86,0.81,0,5,2,CN1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1ccc(F)c(Cl)c1)C(=O)c1cn(C)cn1,no match,no match,0.19230769230769232,0,0,0,CLEAR +MIXIIJCBELCMCZ-VWLOTQADSA-N,Cc1nc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O,442.52,0.44,1,4,1,Cc1nc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O,no match,no match,0.18181818181818182,0,0,0,CLEAR +AZRRVLSHRWGNRS-UHFFFAOYSA-L,O=C([O-])CCCO.O=C([O-])CCCO.[Ca+2],246.27,0.52,0,3,4,O=C(O)CCCO.O=C(O)CCCO,no match,no match,0.42857142857142855,0,0,0,CLEAR +YVGGHNCTFXOJCH-UHFFFAOYSA-N,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,354.49,0.54,1,2,4,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,no match,no_oxygen_or_nitrogen,0.0,0,0,0,CLEAR +PPSNFPASKFYPMN-SECBINFHSA-N,Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1,358.40,0.70,0,2,3,Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1,no match,no match,0.28,0,0,0,CLEAR +JZCWLJDSIRUGIN-UHFFFAOYSA-N,CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1,463.56,0.42,0,7,2,CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1,no match,no match,0.24242424242424243,0,0,0,CLEAR +CTPOHARTNNSRSR-NOQAJONNSA-N,CC#CC[C@H](C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O,398.50,0.46,0,8,3,CC#CC[C@H](C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O,no match,no match,0.1724137931034483,0,0,0,CLEAR +JQNINBDKGLWYMU-GEAQBIRJSA-N,CO[C@H]1/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3,613.22,0.40,2,1,1,CO[C@H]1/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3,no match,no match,0.16666666666666666,0,0,0,CLEAR +APVQOOKHDZVJEX-QTPLPEIMSA-N,CCCN[C@H]1CCc2nc(N)sc2C1.Cl.Cl.O,302.27,0.80,0,3,4,CCCN[C@H]1CCc2nc(N)sc2C1,no match,no match,0.21428571428571427,0,0,0,CLEAR +XVDFMHARQUBJRE-UHFFFAOYSA-N,CNCCc1ccccn1.Cl.Cl,209.12,0.67,0,3,4,CNCCc1ccccn1,no match,no match,0.2,0,0,0,CLEAR +RARHXUAUPNYAJF-QSYGGRRVSA-N,NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3.O=C(O)C[C@H](O)C(=O)O,504.54,0.74,0,3,4,NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3.O=C(O)C[C@H](O)C(=O)O,no match,no match,0.3055555555555556,0,0,0,CLEAR +PCZOHLXUXFIOCF-BXMDZJJMSA-N,CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,404.55,0.67,0,6,4,CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,no match,no match,0.1724137931034483,0,0,0,CLEAR +NXKXZXNNWRYXRE-UHFFFAOYSA-N,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(NC)cc1OC,383.51,0.71,0,8,1,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(NC)cc1OC,no match,no match,0.2692307692307692,0,0,0,CLEAR +FBSMERQALIEGJT-UHFFFAOYSA-N,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl,355.33,0.79,0,4,4,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,no match,no match,0.09523809523809523,0,0,0,CLEAR +AEUTYOVWOVBAKS-UWVGGRQHSA-N,CC[C@@H](CO)NCCN[C@@H](CC)CO,204.31,0.39,0,9,4,CC[C@@H](CO)NCCN[C@@H](CC)CO,no match,no match,0.2857142857142857,0,0,0,CLEAR +RFWZESUMWJKKRN-UHFFFAOYSA-N,Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1,325.46,0.86,0,4,4,Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1,no match,no match,0.20833333333333334,0,0,0,CLEAR +LOWWYYZBZNSPDT-ZBEGNZNMSA-N,C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2,310.36,0.90,0,2,3,C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2,no match,no match,0.30434782608695654,0,0,0,CLEAR +LFYJSSARVMHQJB-QIXNEVBVSA-N,C=C[C@@](C)(/C=C/c1ccc(O)cc1)CCC=C(C)C,256.39,0.68,1,6,1,C=C[C@@](C)(/C=C/c1ccc(O)cc1)CCC=C(C)C,no match,no match,0.05263157894736842,0,0,0,CLEAR +CAVQBDOACNULDN-KHFUBBAMSA-N,CN[C@@H](C)[C@H](O)c1ccccc1.CN[C@@H](C)[C@H](O)c1ccccc1.O=S(=O)(O)O,428.55,0.71,0,3,4,CN[C@@H](C)[C@H](O)c1ccccc1.CN[C@@H](C)[C@H](O)c1ccccc1,no match,no match,0.16666666666666666,0,0,0,CLEAR +BYFMCKSPFYVMOU-UHFFFAOYSA-N,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,282.30,0.78,0,5,4,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,no match,no match,0.23809523809523808,0,0,0,CLEAR +FNYLWPVRPXGIIP-UHFFFAOYSA-N,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,253.27,0.59,0,1,4,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,no match,no match,0.3684210526315789,0,0,0,CLEAR +UUROSJLZNDSXRF-UHFFFAOYSA-N,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,583.71,0.27,1,10,1,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,no match,no match,0.24390243902439024,0,0,0,CLEAR +MNHNIVNAFBSLLX-UHFFFAOYSA-N,Cc1cccc(C)c1N(CC(=O)Nc1ccc(-c2ncon2)cc1)C(=O)C1CCS(=O)(=O)CC1,482.56,0.57,0,6,3,Cc1cccc(C)c1N(CC(=O)Nc1ccc(-c2ncon2)cc1)C(=O)C1CCS(=O)(=O)CC1,no match,no match,0.2647058823529412,0,0,0,CLEAR +NOWRLNPOENZFHP-ARHDFHRDSA-N,Cc1cn([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)c(=O)[nH]c1=O,252.27,0.64,0,2,1,Cc1cn([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)c(=O)[nH]c1=O,no match,no match,0.3333333333333333,0,0,0,CLEAR +KPBNHDGDUADAGP-VAWYXSNFSA-N,O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1,391.52,0.55,0,8,2,O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1,no match,no match,0.1724137931034483,0,0,0,CLEAR +RMEDXOLNCUSCGS-UHFFFAOYSA-N,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,379.44,0.66,0,6,4,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,no match,no match,0.17857142857142858,0,0,0,CLEAR +CDSBFDCCJJDFCV-CKZSCMLPSA-N,CCOc1ccc2c(c1)[C@]1(CC[C@H](CCN3CCOCC3)CC1)C(=O)N2S(=O)(=O)c1ccc(C(=O)NC(C)(C)C)cc1OC,627.80,0.43,1,9,3,CCOc1ccc2c(c1)[C@]1(CC[C@H](CCN3CCOCC3)CC1)C(=O)N2S(=O)(=O)c1ccc(C(=O)NC(C)(C)C)cc1OC,no match,no match,0.22727272727272727,0,0,0,CLEAR +ZCVMWBYGMWKGHF-UHFFFAOYSA-N,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,309.43,0.73,0,0,4,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,no match,no match,0.09090909090909091,0,0,0,CLEAR +ZLVSPMRFRHMMOY-WWCCMVHESA-N,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12.O=C(O)/C=C/C(=O)O,671.59,0.22,2,8,4,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12,no match,no match,0.10810810810810811,0,0,0,CLEAR +LHPWFLYRYFEIBN-UHFFFAOYSA-N,COCCCOc1cccc(C[S+]([O-])c2nc3cc4c(cc3[n-]2)OCC4)c1C.[Na+],422.48,0.59,0,8,3,COCCCOc1cccc(C[S+]([O-])c2nc3cc4c(cc3[nH]2)OCC4)c1C,no match,no match,0.21428571428571427,0,0,0,CLEAR +BJBCSGQLZQGGIQ-QGZVFWFLSA-N,CC(=O)NCCOC(=O)[C@H](Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1,415.80,0.54,0,7,2,CC(=O)NCCOC(=O)[C@H](Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1,no match,no match,0.17857142857142858,0,0,0,CLEAR +ANOMHKZSQFYSBR-UHFFFAOYSA-N,Cl.Cl.OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,447.83,0.72,0,8,4,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,no match,no match,0.15384615384615385,0,0,0,CLEAR +JOROEVAWQLGPFQ-UHFFFAOYSA-N,CC(O)C(=O)O.CN1CCN(C(c2ccccc2)c2ccccc2)CC1,356.47,0.84,0,3,4,CC(O)C(=O)O.CN1CCN(C(c2ccccc2)c2ccccc2)CC1,no match,no match,0.19230769230769232,0,0,0,CLEAR +MPJUSISYVXABBH-UHFFFAOYSA-N,CCC1(c2cccc(O)c2)CCCCN(C)C1.Cl,269.82,0.85,0,2,4,CCC1(c2cccc(O)c2)CCCCN(C)C1,no match,no match,0.11764705882352941,0,0,0,CLEAR +JOOXLOJCABQBSG-UHFFFAOYSA-N,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,524.69,0.35,1,10,4,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,no match,no match,0.24324324324324326,0,0,0,CLEAR +AEULIVPVIDOLIN-UHFFFAOYSA-N,CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3,477.57,0.39,0,4,2,CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3,no match,no match,0.2222222222222222,0,0,0,CLEAR +ORUUBRMVQCKYHB-UHFFFAOYSA-N,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O=C(O)CCC(=O)O,381.47,0.88,0,4,4,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O=C(O)CCC(=O)O,no match,no match,0.25925925925925924,0,0,0,CLEAR +VEBVPUXQAPLADL-POYOOMFHSA-N,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,348.44,0.53,0,1,3,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,no match,no match,0.2,0,0,0,CLEAR +BKHSWGKGWGWMSM-CCLHPLFOSA-N,Cc1ccn(-c2ccc(C(=O)N3CC[C@@](C)(C(=O)N[C@@H](C)CO)Cc4ccccc43)c(C)c2)n1,460.58,0.61,0,5,2,Cc1ccn(-c2ccc(C(=O)N3CC[C@@](C)(C(=O)N[C@@H](C)CO)Cc4ccccc43)c(C)c2)n1,no match,no match,0.20588235294117646,0,0,0,CLEAR +RKXNZRPQSOPPRN-UHFFFAOYSA-N,CC(=O)O.O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,474.40,0.67,0,7,4,O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,no match,no match,0.17857142857142858,0,0,0,CLEAR +CVKNDPRBJVBDSS-UHFFFAOYSA-N,Cc1ncc2c(c1O)COC2c1ccc(Cl)cc1,261.71,0.86,0,1,2,Cc1ncc2c(c1O)COC2c1ccc(Cl)cc1,no match,no match,0.16666666666666666,0,0,0,CLEAR +HSBKFSPNDWWPSL-CAHLUQPWSA-N,Nc1nc(=O)n([C@H]2C=C[C@@H](CO)O2)cc1F,227.19,0.66,0,2,2,Nc1nc(=O)n([C@H]2C=C[C@@H](CO)O2)cc1F,no match,no match,0.375,0,0,0,CLEAR +KLZWOWYOHUKJIG-BPUTZDHNSA-N,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,405.45,0.59,0,9,4,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,no match,no match,0.3103448275862069,0,0,0,CLEAR +VNADJTWHOAMTLY-UHFFFAOYSA-N,CN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(C#N)cc45)ccc3c2)CC1,450.55,0.50,0,5,1,CN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(C#N)cc45)ccc3c2)CC1,no match,no match,0.20588235294117646,0,0,0,CLEAR +ZMELOYOKMZBMRB-DLBZAZTESA-N,C[C@H]1CN(C(=O)c2cc3c(C(=O)C(=O)N(C)C)cn(C)c3cc2Cl)[C@H](C)CN1Cc1ccc(F)cc1,513.01,0.38,1,5,2,C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl,no match,no match,0.19444444444444445,0,0,0,CLEAR +JZQKKSLKJUAGIC-UHFFFAOYSA-N,CC(C)NCC(O)COc1cccc2[nH]ccc12,248.33,0.73,0,6,4,CC(C)NCC(O)COc1cccc2[nH]ccc12,no match,no match,0.2222222222222222,0,0,0,CLEAR +LFQCJSBXBZRMTN-OAQYLSRUSA-N,CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)c(F)cc3nc2-1,398.37,0.50,0,1,2,CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)c(F)cc3nc2-1,no match,no match,0.20689655172413793,0,0,0,CLEAR +VGDDOIZXGFJDRC-VJTSUQJLSA-N,COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCCCC(=O)O[C@H]2CN3CCC2CC3)C[C@@H]1OC,537.10,0.25,1,11,2,COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCCCC(=O)O[C@H]2CN3CCC2CC3)C[C@@H]1OC,no match,no match,0.24324324324324326,0,0,0,CLEAR +HOKDBMAJZXIPGC-UHFFFAOYSA-N,c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2,322.48,0.80,0,2,4,c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2,no match,no match,0.08695652173913043,0,0,0,CLEAR +NPFDWHQSDBWQLH-QZTJIDSGSA-N,Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1,420.49,0.62,0,5,2,Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1,no match,no match,0.1935483870967742,0,0,0,CLEAR +CQOVPNPJLQNMDC-ZETCQYMHSA-N,NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,226.24,0.49,0,6,2,NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,no match,no match,0.4375,0,0,0,CLEAR +RYMZZMVNJRMUDD-HGQWONQESA-N,CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,418.57,0.64,0,6,4,CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,no match,no match,0.16666666666666666,0,0,0,CLEAR +PTTQXDBPTFOCMT-UHFFFAOYSA-N,CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)CC)cc4OC)c3)cnnc21,440.50,0.45,0,6,2,CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)CC)cc4OC)c3)cnnc21,no match,no match,0.22580645161290322,0,0,0,CLEAR +XAYAKDZVINDZGB-BMVMHAJPSA-N,C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C1,489.68,0.45,1,2,2,C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C1,no match,no match,0.17647058823529413,0,0,0,CLEAR +WEQAYVWKMWHEJO-UHFFFAOYSA-N,CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,273.74,0.78,0,1,4,CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,no match,no match,0.23529411764705882,0,0,0,CLEAR +KMUNHOKTIVSFRA-KXFIGUGUSA-N,Nc1nc2c(ncn2/C=C2/CC2(CO)CO)c(=O)[nH]1,263.26,0.56,0,3,1,Nc1nc2c(ncn2/C=C2/CC2(CO)CO)c(=O)[nH]1,no match,no match,0.42105263157894735,0,0,0,CLEAR +FYXRSVDHGLUMHB-UHFFFAOYSA-N,Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3[nH]ncc23)CC1,445.42,0.48,0,3,1,Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3[nH]ncc23)CC1,no match,no match,0.21875,0,0,0,CLEAR +XBPZXDSZHPDXQU-UHFFFAOYSA-N,CCn1cc(C(=O)O)c(=O)c2ccc(-c3ccncc3)cc21,294.31,0.81,0,3,4,CCn1cc(C(=O)O)c(=O)c2ccc(-c3ccncc3)cc21,no match,no match,0.22727272727272727,0,0,0,CLEAR +CJXAEXPPLWQRFR-UHFFFAOYSA-N,Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,325.84,0.71,0,4,2,Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,no match,no match,0.13043478260869565,0,0,0,CLEAR +HWHLPVGTWGOCJO-UHFFFAOYSA-N,OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,301.47,0.87,0,5,4,OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,no match,no match,0.09090909090909091,0,0,0,CLEAR +DSDNAKHZNJAGHN-MXTYGGKSSA-N,C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@H]14)O2,628.72,0.32,1,8,3,C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2,no match,no match,0.1956521739130435,0,0,0,CLEAR +WWKYLBGQYALEDL-UHFFFAOYSA-N,Cc1cc2c(CCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C(C)C)noc2cc1OCC(=O)O,504.53,0.29,2,8,3,Cc1cc2c(CCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C(C)C)noc2cc1OCC(=O)O,no match,no match,0.17142857142857143,0,0,0,CLEAR +JFIBVDBTCDTBRH-REZTVBANSA-N,CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3,330.56,0.47,0,9,2,CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3,no match,no match,0.08333333333333333,0,0,0,CLEAR +OPLOPFHUHFGKMJ-JXOMPUQVSA-N,O=C(/C=C/c1c(-c2ccccc2)nn2ccccc12)N1CCCC[C@@H]1CCO,375.47,0.69,0,5,1,O=C(/C=C/c1c(-c2ccccc2)nn2ccccc12)N1CCCC[C@@H]1CCO,no match,no match,0.17857142857142858,0,0,0,CLEAR +ZEKZLJVOYLTDKK-UHFFFAOYSA-N,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21,351.35,0.88,0,3,4,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21,no match,no match,0.24,0,0,0,CLEAR +YFRBKEVUUCQYOW-UHFFFAOYSA-N,O=C1CCCN1c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1,377.49,0.81,0,4,2,O=C1CCCN1c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1,no match,no match,0.17857142857142858,0,0,0,CLEAR +LACQPOBCQQPVIT-SEYKEWMNSA-N,Br.CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21.O.O.O,438.32,0.66,0,4,4,CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,no match,no match,0.22727272727272727,0,0,0,CLEAR +HYNBNUYQTQIHJK-UHFFFAOYSA-N,COC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1,395.43,0.74,0,4,1,COC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1,no match,no match,0.20689655172413793,0,0,0,CLEAR +JUQMLSGOTNKJKI-IZUQBHJASA-N,CN1CCN(C(=O)C2C(C(=O)O)[C@H]3CC[C@@H]2O3)CC1,268.31,0.74,0,2,2,CN1CCN(C(=O)C2C(C(=O)O)[C@H]3CC[C@@H]2O3)CC1,no match,no match,0.3157894736842105,0,0,0,CLEAR +ACCFLVVUVBJNGT-AWEZNQCLSA-N,CO[C@@H](C)Cn1c(=O)n(C)c2cnc3ccc(-c4cncc(C(C)(C)O)c4)cc3c21,406.49,0.55,0,5,2,CO[C@@H](C)Cn1c(=O)n(C)c2cnc3ccc(-c4cncc(C(C)(C)O)c4)cc3c21,no match,no match,0.23333333333333334,0,0,0,CLEAR +KMNVOGVCCZNVNU-UHFFFAOYSA-N,Cl.O=c1[nH]ccc2cc(OC3CCNCC3)ccc12,280.76,0.84,0,2,2,O=c1[nH]ccc2cc(OC3CCNCC3)ccc12,no match,no match,0.2222222222222222,0,0,0,CLEAR +JHJNPOSPVGRIAN-SFHVURJKSA-N,COc1ccc(-c2cncc(N[C@@H](C)c3cccc(NC(=O)c4cncc(C)c4)c3)n2)cc1OC,469.55,0.36,1,8,2,COc1ccc(-c2cncc(N[C@@H](C)c3cccc(NC(=O)c4cncc(C)c4)c3)n2)cc1OC,no match,no match,0.22857142857142856,0,0,0,CLEAR +FGTCROZDHDSNIO-UHFFFAOYSA-N,O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12,443.45,0.38,1,6,1,O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12,no match,no match,0.16129032258064516,0,0,0,CLEAR +RLAHNGKRJJEIJL-RFZPGFLSSA-N,Nc1nc(N)c2ncn([C@H]3CO[C@@H](CO)O3)c2n1,252.23,0.61,0,2,2,Nc1nc(N)c2ncn([C@H]3CO[C@@H](CO)O3)c2n1,no match,no match,0.5,0,0,0,CLEAR +MOYGZHXDRJNJEP-UHFFFAOYSA-N,CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1,433.04,0.45,1,5,4,CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1,no match,no match,0.06451612903225806,0,0,0,CLEAR +NLFLXLJXEIUQDL-UHFFFAOYSA-N,N#CCC1CCN(c2nc(Nc3ccc(N4CCC(O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1,460.54,0.52,0,5,2,N#CCC1CCN(c2nc(Nc3ccc(N4CCC(O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1,no match,no match,0.29411764705882354,0,0,0,CLEAR +GOFXWTVKPWJNGD-UWJYYQICSA-N,Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C@H](N)C1,532.07,0.52,1,5,2,Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C@H](N)C1,no match,no match,0.2777777777777778,0,0,0,CLEAR +ARJKMWXLIHZLQZ-UHFFFAOYSA-N,CC1(CCCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1,276.29,0.88,0,4,2,CC1(CCCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1,no match,no match,0.3,0,0,0,CLEAR +XGVXKJKTISMIOW-ZDUSSCGKSA-N,Cc1n[nH]cc1-c1cc2nc([C@@H]3CC4CCN3CC4)[nH]c(=O)c2s1,341.44,0.75,0,2,2,Cc1n[nH]cc1-c1cc2nc([C@@H]3CC4CCN3CC4)[nH]c(=O)c2s1,no match,no match,0.25,0,0,0,CLEAR +BTIHMVBBUGXLCJ-OAHLLOKOSA-N,CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1,354.46,0.58,0,8,2,CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1,no match,no match,0.2692307692307692,0,0,0,CLEAR +MVGWUTBTXDYMND-QGZVFWFLSA-N,O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21,457.49,0.42,1,6,3,O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21,no match,no match,0.12121212121212122,0,0,0,CLEAR +USUZGMWDZDXMDG-CYBMUJFWSA-N,N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1,227.24,0.75,0,1,4,N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1,no match,no match,0.17647058823529413,0,0,0,CLEAR +KRCQSTCYZUOBHN-UHFFFAOYSA-N,COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[n-]2)c1C.[Na+],381.43,0.63,0,8,4,COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C,no match,no match,0.24,0,0,0,CLEAR +KPYSYYIEGFHWSV-UHFFFAOYSA-N,NCC(CC(=O)O)c1ccc(Cl)cc1,213.66,0.80,0,4,4,NCC(CC(=O)O)c1ccc(Cl)cc1,no match,no match,0.21428571428571427,0,0,0,CLEAR +GKTWGGQPFAXNFI-HNNXBMFYSA-N,COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,321.83,0.81,0,3,4,COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,no match,no match,0.14285714285714285,0,0,0,CLEAR +MVRHVFSOIWFBTE-INIZCTEOSA-N,Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C,597.66,0.41,1,8,4,Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C,no match,no match,0.2682926829268293,0,0,0,CLEAR +PWNMXPDKBYZCOO-UHFFFAOYSA-N,Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1,461.47,0.63,0,4,3,Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1,no match,no match,0.28125,0,0,0,CLEAR +RLCLASQCAPXVLM-NSHDSACASA-N,CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O,273.34,0.90,0,4,3,CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O,no match,no match,0.25,0,0,0,CLEAR +ZPAKPRAICRBAOD-UHFFFAOYSA-N,O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1,254.28,0.83,0,5,4,O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1,no match,no match,0.15789473684210525,0,0,0,CLEAR +XXYGTCZJJLTAGH-UHFFFAOYSA-N,Cc1cc(-c2ncc(CC(=O)Nc3ccc(-c4cnccn4)cn3)cc2C)ccn1,396.45,0.55,0,5,2,Cc1cc(-c2ncc(CC(=O)Nc3ccc(-c4cnccn4)cn3)cc2C)ccn1,no match,no match,0.23333333333333334,0,0,0,CLEAR +QHLVBNKYJGBCQJ-UHFFFAOYSA-N,CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1,532.53,0.42,1,7,2,CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1,no match,no match,0.2894736842105263,0,0,0,CLEAR +QPGGEKPRGVJKQB-UHFFFAOYSA-N,CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21,295.39,0.87,0,3,4,CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21,no match,no match,0.18181818181818182,0,0,0,CLEAR +SRGKFVAASLQVBO-BTJKTKAUSA-N,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O,435.32,0.83,0,5,4,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1,no match,no match,0.10526315789473684,0,0,0,CLEAR +WYCLKVQLVUQKNZ-UHFFFAOYSA-N,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F,352.74,0.80,0,2,4,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F,no match,no match,0.125,0,0,0,CLEAR +SQOCEMCKYDVLMM-UHFFFAOYSA-N,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1,407.45,0.66,0,3,3,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1,no match,no match,0.26666666666666666,0,0,0,CLEAR +DRXBWLBZWAJIEF-IBGZPJMESA-N,C[C@@H](c1cc(Cl)cc2ccccc12)N(C)C(=O)CC1(c2ccc(F)cc2)CCN(C)CC1,453.00,0.46,1,5,1,C[C@@H](c1cc(Cl)cc2ccccc12)N(C)C(=O)CC1(c2ccc(F)cc2)CCN(C)CC1,no match,no match,0.09375,0,0,0,CLEAR +DSKIOWHQLUWFLG-SPIKMXEPSA-N,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O,606.10,0.78,0,4,4,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,no match,no match,0.12,0,0,0,CLEAR +NUNIWXHYABYXKF-UHFFFAOYSA-N,CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1,334.26,0.79,0,6,4,CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1,no match,no match,0.1,0,0,0,CLEAR +ZEYYDOLCHFETHQ-JOCHJYFZSA-N,O=C(O)[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCC1,361.44,0.66,1,6,3,O=C(O)[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCC1,no match,no match,0.14814814814814814,0,0,0,CLEAR +NQIZCDQCNYCVAS-RQBPZYBGSA-N,CCOC(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2.Cl,440.37,0.66,0,8,3,CCOC(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2,no match,no match,0.17857142857142858,0,0,0,CLEAR +UQZKYYIKWZOKKD-UHFFFAOYSA-N,Cc1ccccc1C(OCCN(C)C)c1ccccc1.Cl,305.85,0.79,0,6,4,Cc1ccccc1C(OCCN(C)C)c1ccccc1,no match,no match,0.1,0,0,0,CLEAR +WSMXAUJFLWRPNT-DIVCQZSQSA-N,N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1[C@H]1CC[C@H](O)CC1,474.61,0.32,1,5,1,N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1[C@H]1CC[C@H](O)CC1,no match,no match,0.1388888888888889,0,0,0,CLEAR +UWHCWRQFNKUYCG-QUZACWSFSA-N,CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1C,518.66,0.64,1,6,2,CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1C,no match,no match,0.21052631578947367,0,0,0,CLEAR +HOIIHACBCFLJET-SFTDATJTSA-N,CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12,393.51,0.72,0,5,4,CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12,no match,no match,0.13793103448275862,0,0,0,CLEAR +WZHCOOQXZCIUNC-UHFFFAOYSA-N,CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1,276.38,0.86,0,3,4,CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1,no match,no match,0.15,0,0,0,CLEAR +BZEWSEKUUPWQDQ-UHFFFAOYSA-N,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1,289.42,0.54,0,8,4,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1,no match,no match,0.14285714285714285,0,0,0,CLEAR +MBQYQLWSBRANKQ-IMTBSYHQSA-N,Clc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Cl,244.12,0.76,0,1,2,Clc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Cl,no match,no match,0.2,0,0,0,CLEAR +YOOVTUPUBVHMPG-LODYRLCVSA-N,OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@H](O)[C@@H]1O,284.27,0.42,0,2,2,OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@H](O)[C@@H]1O,no match,no match,0.45,0,0,0,CLEAR +ZZORFUFYDOWNEF-UHFFFAOYSA-N,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,310.34,0.79,0,5,4,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,no match,no match,0.38095238095238093,0,0,0,CLEAR +FUAHXHWSMYFWGE-UHFFFAOYSA-N,FC(F)(F)c1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,415.24,0.48,1,6,3,FC(F)(F)c1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,no match,no match,0.1111111111111111,0,0,0,CLEAR +QFCXANHHBCGMAS-UHFFFAOYSA-N,CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1,409.83,0.50,0,6,2,CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1,no match,no match,0.27586206896551724,0,0,0,CLEAR +JDARDSVOVYVQST-MRXNPFEDSA-N,Cn1c(=O)oc2cc(-n3cc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21,487.39,0.48,0,3,2,Cn1c(=O)oc2cc(-n3cc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21,no match,no match,0.2571428571428571,0,0,0,CLEAR +RGHYDLZMTYDBDT-UHFFFAOYSA-N,CCn1c(=O)c(-c2cc[nH]n2)cc2c(C)nc(N)nc21,270.30,0.73,0,2,2,CCn1c(=O)c(-c2cc[nH]n2)cc2c(C)nc(N)nc21,no match,no match,0.35,0,0,0,CLEAR +HSXLMAFNWCSZGP-UHFFFAOYSA-N,Cc1cccc(-c2ccc3c(c2)c(C(=O)C(=O)O)cn3Cc2ccc(C(C)(C)C)cc2)c1,425.53,0.30,1,5,1,Cc1cccc(-c2ccc3c(c2)c(C(=O)C(=O)O)cn3Cc2ccc(C(C)(C)C)cc2)c1,no match,no match,0.125,0,0,0,CLEAR +AHFWIQIYAXSLBA-RQXATKFSSA-N,OC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O,404.46,0.54,0,4,3,OC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O,no match,no match,0.17857142857142858,0,0,0,CLEAR +RDONXGFGWSSFMY-UHFFFAOYSA-N,CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1,459.47,0.45,0,6,1,CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1,no match,no match,0.21875,0,0,0,CLEAR +SNPLKNRPJHDVJA-UHFFFAOYSA-N,CC(C)(CO)C(O)C(=O)NCCCO,205.25,0.41,0,6,3,CC(C)(CO)C(O)C(=O)NCCCO,no match,no match,0.35714285714285715,0,0,0,CLEAR +QHMWCHQXCUNUAK-UHFFFAOYSA-N,Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1,346.38,0.48,1,4,4,Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1,no match,no match,0.07692307692307693,0,0,0,CLEAR +HWLLYFXDDGGHOE-BCSUUIJWSA-N,C[C@@H]1CC[C@H]([C@@H](O)C(F)(F)F)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1,394.31,0.76,0,2,1,C[C@@H]1CC[C@H]([C@@H](O)C(F)(F)F)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1,no match,no match,0.14814814814814814,0,0,0,CLEAR +UPZWINBEAHDTLA-UHFFFAOYSA-N,Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1,325.77,0.50,0,1,2,Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1,no match,no match,0.13043478260869565,0,0,0,CLEAR +HFNKQEVNSGCOJV-OAHLLOKOSA-N,N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1,306.37,0.80,0,4,4,N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1,no match,no match,0.2608695652173913,0,0,0,CLEAR +QQDRLKRHJOAQDC-FBHGDYMESA-N,CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1,645.76,0.39,0,7,4,Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1,no match,no match,0.17647058823529413,0,0,0,CLEAR +YGRFXPCHZBRUKP-UHFFFAOYSA-N,COc1ccc(OC)c(C(O)C(C)N)c1.Cl,247.72,0.78,0,4,4,COc1ccc(OC)c(C(O)C(C)N)c1,no match,no match,0.26666666666666666,0,0,0,CLEAR +IZEKFCXSFNUWAM-UHFFFAOYSA-N,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,504.64,0.31,2,12,4,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,no match,no match,0.3333333333333333,0,0,0,CLEAR +SUBDBMMJDZJVOS-UHFFFAOYSA-N,COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1,345.42,0.77,0,5,4,COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1,no match,no match,0.25,0,0,0,CLEAR +YREYEVIYCVEVJK-UHFFFAOYSA-N,COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C,359.45,0.63,0,8,4,COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C,no match,no match,0.24,0,0,0,CLEAR +LORDFXWUHHSAQU-UHFFFAOYSA-N,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,387.48,0.61,0,9,3,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,no match,no match,0.21428571428571427,0,0,0,CLEAR +RGHAZVBIOOEVQX-UHFFFAOYSA-N,COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)CCC(=O)O,652.83,0.71,0,9,4,COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)CCC(=O)O,no match,no match,0.2608695652173913,0,0,0,CLEAR +GGXICVAJURFBLW-CEYXHVGTSA-N,CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1,432.60,0.25,0,13,4,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,no match,no match,0.16129032258064516,0,0,0,CLEAR +IUAXSWPNEQYKDR-GXTZACRKSA-N,COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.O.O.O=C(O)C(O)C(O)C(=O)O,485.49,0.79,0,1,4,COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314,no match,no match,0.18181818181818182,0,0,0,CLEAR +BXNMZRPTQFVRFA-QGZVFWFLSA-N,C[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cnc2ccccc2c1,428.46,0.44,1,6,1,C[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cnc2ccccc2c1,no match,no match,0.15625,0,0,0,CLEAR +ZNOVTXRBGFNYRX-STQMWFEESA-N,CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,459.46,0.26,1,9,4,CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,no match,no match,0.3939393939393939,0,0,0,CLEAR +VZSAMEOETVNDQH-UHFFFAOYSA-N,CN1C(=O)C(C)(C)Oc2c(-c3cn(C)c(=O)c4[nH]ccc34)cc(S(C)(=O)=O)cc21,415.47,0.69,0,2,1,CN1C(=O)C(C)(C)Oc2c(-c3cn(C)c(=O)c4[nH]ccc34)cc(S(C)(=O)=O)cc21,no match,no match,0.27586206896551724,0,0,0,CLEAR +DTYWJKSSUANMHD-UHFFFAOYSA-N,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1,503.57,0.30,2,9,3,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1,no match,no match,0.32432432432432434,0,0,0,CLEAR +RMRJXGBAOAMLHD-CTAPUXPBSA-N,CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,467.65,0.69,0,4,4,CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,no match,no match,0.14705882352941177,0,0,0,CLEAR +KFYRPLNVJVHZGT-UHFFFAOYSA-N,CN(C)CCC=C1c2ccccc2CCc2ccccc21.Cl,313.87,0.81,0,3,4,CN(C)CCC=C1c2ccccc2CCc2ccccc21,no match,no match,0.047619047619047616,0,0,0,CLEAR +FMCPYRDGUZBOJZ-BTQNPOSSSA-N,N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1.O=P(O)(O)O,325.24,0.75,0,1,4,N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1,no match,no match,0.17647058823529413,0,0,0,CLEAR +SYOKIDBDQMKNDQ-XWTIBIIYSA-N,N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2,303.41,0.82,0,3,4,N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2,no match,no match,0.22727272727272727,0,0,0,CLEAR +PAJMKGZZBBTTOY-ZFORQUDYSA-N,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O,390.52,0.53,0,10,4,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O,no match,no match,0.17857142857142858,0,0,0,CLEAR +ZTTKEBYSXUCBSE-VSBZUFFNSA-N,COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21,659.85,0.41,1,6,3,COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21,no match,no match,0.2127659574468085,0,0,0,CLEAR +XNEFYCZVKIDDMS-UHFFFAOYSA-N,COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,310.39,0.61,0,5,4,COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,no match,no match,0.13043478260869565,0,0,0,CLEAR +GIYAQDDTCWHPPL-UHFFFAOYSA-N,CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,344.25,0.74,0,7,3,CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,no match,no match,0.25,0,0,0,CLEAR +DLVXFZWSPCOWSN-CQSZACIVSA-N,CNc1ccc(-c2ccc3cc(OC[C@H](O)CF)ccc3n2)cn1,327.36,0.73,0,6,2,CNc1ccc(-c2ccc3cc(OC[C@H](O)CF)ccc3n2)cn1,no match,no match,0.20833333333333334,0,0,0,CLEAR +GDFGTRDCCWFXTG-UHFFFAOYSA-N,CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(O)cccc3CC21,395.57,0.74,0,7,2,CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(O)cccc3CC21,no match,no match,0.2222222222222222,0,0,0,CLEAR +LLDXOPKUNJTIRF-QFIPXVFZSA-N,O=C(O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1,410.90,0.39,0,9,2,O=C(O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1,no match,no match,0.1724137931034483,0,0,0,CLEAR +BQJODPIMMWWMFC-UHFFFAOYSA-N,CCN(CC)C(=O)c1ccc(O)c(OC)c1,223.27,0.85,0,4,4,CCN(CC)C(=O)c1ccc(O)c(OC)c1,no match,no match,0.25,0,0,0,CLEAR +CTSNHMQGVWXIEG-UHFFFAOYSA-N,Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1,334.79,0.72,0,3,2,Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1,no match,no match,0.2727272727272727,0,0,0,CLEAR +JWHAUXFOSRPERK-UHFFFAOYSA-N,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,341.45,0.49,0,11,4,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,no match,no match,0.16,0,0,0,CLEAR +VOKSWYLNZZRQPF-UHFFFAOYSA-N,CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C,285.43,0.83,0,2,4,CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C,no match,no match,0.09523809523809523,0,0,0,CLEAR +VXPCQISYVPFYRK-UHFFFAOYSA-N,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21.Cl,348.94,0.77,1,5,4,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21,no match,no match,0.09090909090909091,0,0,0,CLEAR +SBDNJUWAMKYJOX-UHFFFAOYSA-N,Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,296.15,0.86,0,3,4,Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,no match,no match,0.15789473684210525,0,0,0,CLEAR 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+ZAFYATHCZYHLPB-UHFFFAOYSA-N,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,307.40,0.74,0,3,4,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,no match,no match,0.17391304347826086,0,0,0,CLEAR +DFBIRQPKNDILPW-CIVMWXNOSA-N,CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2O,360.41,0.56,0,1,3,CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2O,no match,no match,0.23076923076923078,0,0,0,CLEAR +OGCNTTUPLQTBJI-XFULWGLBSA-N,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O.O=C(O)CCC(=O)O,475.48,0.86,0,3,3,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O.O=C(O)CCC(=O)O,no match,no match,0.3235294117647059,0,0,0,CLEAR +AEQDJSLRWYMAQI-KRWDZBQOSA-N,COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2,355.43,0.84,0,4,2,COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2,no match,no match,0.19230769230769232,0,0,0,CLEAR +IXOXBSCIXZEQEQ-UHTZMRCNSA-N,COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,297.27,0.51,0,3,4,COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,no match,no match,0.47619047619047616,0,0,0,CLEAR +KWTWDQCKEHXFFR-SMDDNHRTSA-N,CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C,221.34,0.83,0,5,4,CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C,no match,no match,0.125,0,0,0,CLEAR +IFSDAJWBUCMOAH-HNNXBMFYSA-N,CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,415.43,0.45,0,5,4,CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,no match,no match,0.25806451612903225,0,0,0,CLEAR +WLRMANUAADYWEA-NWASOUNVSA-N,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.O=C(O)/C=C\C(=O)O,432.50,0.79,0,6,4,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,no match,no match,0.3333333333333333,0,0,0,CLEAR +RGYQPQARIQKJKH-UHFFFAOYSA-N,CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1,394.86,0.58,0,3,2,CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1,no match,no match,0.21428571428571427,0,0,0,CLEAR +LPRLDRXGWKXRMQ-UHFFFAOYSA-N,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl,317.86,0.84,0,4,4,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1,no match,no match,0.09523809523809523,0,0,0,CLEAR +DTJQBBHYRQYDEG-JNBMDGLNSA-N,COCC[C@H]1CC2CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OC)(C2)[C@H]13,368.48,0.84,0,4,2,COCC[C@H]1CC2CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OC)(C2)[C@H]13,no match,no match,0.18518518518518517,0,0,0,CLEAR +QPPBRPIAZZHUNT-UHFFFAOYSA-N,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,264.31,0.81,0,3,4,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,no match,no match,0.3333333333333333,0,0,0,CLEAR +XNSAINXGIQZQOO-SRVKXCTJSA-N,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,362.39,0.47,0,6,4,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,no match,no match,0.38461538461538464,0,0,0,CLEAR +KKHPNPMTPORSQE-UHFFFAOYSA-N,CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1,303.83,0.79,0,6,4,CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1,no match,no match,0.09523809523809523,0,0,0,CLEAR +XVGOZDAJGBALKS-UHFFFAOYSA-N,CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1,367.51,0.78,0,3,3,CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1,no match,no match,0.1111111111111111,0,0,0,CLEAR +MWRACNBZNVAJHE-UHFFFAOYSA-N,CCCC(C(=O)c1ccc(C)cc1)N1CCCC1.Cl,281.83,0.74,0,5,4,CCCC(C(=O)c1ccc(C)cc1)N1CCCC1,no match,no match,0.1111111111111111,0,0,0,CLEAR +VBHQKCBVWWUUKN-KZNAEPCWSA-N,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC,349.47,0.82,0,7,4,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC,no match,no match,0.2,0,0,0,CLEAR +VJFQPODMEGSXHC-RIMUKSHESA-N,CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2.O=S(=O)(O)O,387.45,0.86,0,4,4,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2,no match,no match,0.19047619047619047,0,0,0,CLEAR +DDOOFTLHJSMHLN-ZQHRPCGSSA-N,C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F,549.55,0.52,1,4,4,C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F,no match,no match,0.2,0,0,0,CLEAR +GYWMRGWFQPSQLK-OPHZJPRHSA-N,C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl,375.90,0.81,0,2,4,C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,no match,no match,0.16,0,0,0,CLEAR +LTSUMTMGJHPGFX-UHFFFAOYSA-N,O=C(O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1,405.80,0.60,1,5,2,O=C(O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1,no match,no match,0.10714285714285714,0,0,0,CLEAR +PTKSEFOSCHHMPD-UHFFFAOYSA-N,COc1ccc(OC)c(C(O)CNC(=O)CN)c1,254.29,0.65,0,6,4,COc1ccc(OC)c(C(O)CNC(=O)CN)c1,no match,no match,0.3333333333333333,0,0,0,CLEAR +BAINIUMDFURPJM-UHFFFAOYSA-N,O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,426.56,0.48,0,7,4,O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,no match,no match,0.15625,0,0,0,CLEAR +CADWTPLFEZSAHM-UHFFFAOYSA-N,O=C(O)c1ccc(C2(NC(=O)C3CC4(CCN3Cc3ccc(C(F)(F)F)cc3)CC4)CC2)cc1,472.51,0.62,0,6,2,O=C(O)c1ccc(C2(NC(=O)C3CC4(CCN3Cc3ccc(C(F)(F)F)cc3)CC4)CC2)cc1,no match,no match,0.14705882352941177,0,0,0,CLEAR +XUZMWHLSFXCVMG-UHFFFAOYSA-N,CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1,371.43,0.72,0,5,4,CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1,no match,no match,0.34615384615384615,0,0,0,CLEAR +RXPRRQLKFXBCSJ-GIVPXCGWSA-N,CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32,354.45,0.84,0,2,4,CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32,no match,no match,0.19230769230769232,0,0,0,CLEAR +FASDKYOPVNHBLU-ZETCQYMHSA-N,CCCN[C@H]1CCc2nc(N)sc2C1,211.33,0.80,0,3,4,CCCN[C@H]1CCc2nc(N)sc2C1,no match,no match,0.21428571428571427,0,0,0,CLEAR +OOGJQPCLVADCPB-HXUWFJFHSA-N,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1,325.50,0.74,1,7,4,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1,no match,no match,0.08333333333333333,0,0,0,CLEAR +GEVVQZHMFVFGLN-HDJSIYSDSA-N,Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)CCO2,396.45,0.82,0,4,1,Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)CCO2,no match,no match,0.27586206896551724,0,0,0,CLEAR +VFGSKBLZRDRHOI-ZAGPDIDGSA-N,Cn1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C45CC(C4)C5)nn3)cccc2c1=O,593.13,0.23,2,7,2,Cn1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C45CC(C4)C5)nn3)cccc2c1=O,no match,no match,0.20930232558139536,0,0,0,CLEAR +ILIHENOWEIBEQV-UHFFFAOYSA-N,CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(F)(F)O4)n2)c1.O=C(O)c1ccc2ccccc2c1O,662.58,0.41,0,7,2,CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(F)(F)O4)n2)c1.O=C(O)c1ccc2ccccc2c1O,no match,no match,0.2708333333333333,0,0,0,CLEAR +CNNVSINJDJNHQK-UHFFFAOYSA-N,CN1CCOC(c2ccccc2)c2ccccc2C1.Cl,289.81,0.77,0,1,4,CN1CCOC(c2ccccc2)c2ccccc2C1,no match,no match,0.10526315789473684,0,0,0,CLEAR +UBNMGTSDHSQBEL-PMERELPUSA-N,CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21,594.72,0.22,2,8,2,CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21,no match,no match,0.17777777777777778,0,0,0,CLEAR +XNCDYJFPRPDERF-NQQJLSKUSA-N,CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN.Cl,282.81,0.86,0,5,4,CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN,no match,no match,0.16666666666666666,0,0,0,CLEAR +BHLXTPHDSZUFHR-UHFFFAOYSA-N,CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1,380.40,0.46,0,8,2,CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1,no match,no match,0.25,0,0,0,CLEAR +SEBPXHSZHLFWRL-UHFFFAOYSA-N,Cc1c(C)c2c(c(C)c1O)CCC(C)(C)O2,220.31,0.73,0,0,1,Cc1c(C)c2c(c(C)c1O)CCC(C)(C)O2,no match,no match,0.125,0,0,0,CLEAR +SIBQAECNSSQUOD-UHFFFAOYSA-N,CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O,294.34,0.80,0,4,4,CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O,no match,no match,0.35,0,0,0,CLEAR +MSRILKIQRXUYCT-UHFFFAOYSA-M,CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)[O-].[Na+],310.41,0.64,0,5,4,CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)O,no match,no match,0.2,0,0,0,CLEAR +ORZMUVMQJPGFOM-UHFFFAOYSA-N,COc1ccc(CC2OC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1,422.36,0.75,0,6,3,COc1ccc(CC2OC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1,no match,no match,0.23333333333333334,0,0,0,CLEAR +RXCVUHMIWHRLDF-HXUWFJFHSA-N,COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc([C@H](OC)C3COC3)c(Cl)c2C1=O,467.35,0.70,0,6,1,COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc([C@H](OC)C3COC3)c(Cl)c2C1=O,no match,no match,0.22580645161290322,0,0,0,CLEAR +AHJRHEGDXFFMBM-UHFFFAOYSA-N,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,447.54,0.58,0,5,4,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,no match,no match,0.2727272727272727,0,0,0,CLEAR +CFBUZOUXXHZCFB-OYOVHJISSA-N,COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OC1CCCC1,343.42,0.87,0,5,3,COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OC1CCCC1,no match,no match,0.2,0,0,0,CLEAR +NFIXBCVWIPOYCD-UHFFFAOYSA-N,CCN(CC)CCOc1ccc(Cc2ccccc2)cc1,283.41,0.73,0,8,2,CCN(CC)CCOc1ccc(Cc2ccccc2)cc1,no match,no match,0.09523809523809523,0,0,0,CLEAR +RGZSQWQPBWRIAQ-CABCVRRESA-N,CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1,222.37,0.71,0,4,1,CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1,no match,no match,0.0625,0,0,0,CLEAR 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+IRSCQMHQWWYFCW-UHFFFAOYSA-N,Nc1nc(O)c2ncn(COC(CO)CO)c2n1,255.23,0.50,0,5,4,Nc1nc(O)c2ncn(COC(CO)CO)c2n1,no match,no match,0.5,0,0,0,CLEAR +HEFNNWSXXWATRW-SNVBAGLBSA-N,CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1,206.28,0.82,0,4,1,CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1,no match,no match,0.13333333333333333,0,0,0,CLEAR +YTNKWDJILNVLGX-UHFFFAOYSA-N,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC.Cl,425.92,0.65,0,8,4,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC,no match,no match,0.32142857142857145,0,0,0,CLEAR +OQCJPFYWFGUHIN-GJKBLCTNSA-N,CCCn1c(=O)c2nc([C@H]3C[C@H]4C[C@@H]3[C@@H]3O[C@H]43)[nH]c2n(CCC)c1=O,344.42,0.83,0,5,2,CCCn1c(=O)c2nc([C@H]3C[C@H]4C[C@@H]3[C@@H]3O[C@H]43)[nH]c2n(CCC)c1=O,no match,no match,0.28,0,0,0,CLEAR +WKAVKKUXZAWHDM-UHFFFAOYSA-N,CC(=O)NC(CCC(=O)O)C(=O)O.CN(C)CCO,278.30,0.54,0,5,4,CC(=O)NC(CCC(=O)O)C(=O)O.CN(C)CCO,no match,no match,0.42105263157894735,0,0,0,CLEAR +WMHSRBZIJNQHKT-FFKFEZPRSA-N,Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.O=S(=O)(O)O,670.76,0.73,0,4,4,Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1,no match,no match,0.3333333333333333,0,0,0,CLEAR +QFNHIDANIVGXPE-FNZWTVRRSA-N,COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2nc(-c3ccccc3)c[nH]2)cc1C(=O)O,569.66,0.21,1,11,4,COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2nc(-c3ccccc3)c[nH]2)cc1C(=O)O,no match,no match,0.23809523809523808,0,0,0,CLEAR +SZKQYDBPUCZLRX-UHFFFAOYSA-N,CCN(CC)CCOC(=O)c1ccc(N)cc1Cl.Cl,307.22,0.64,0,6,4,CCN(CC)CCOC(=O)c1ccc(N)cc1Cl,no match,no match,0.2222222222222222,0,0,0,CLEAR +VJXSSYDSOJBUAV-UHFFFAOYSA-N,COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1,325.37,0.76,0,4,2,COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1,no match,no match,0.2916666666666667,0,0,0,CLEAR +VCVWXKKWDOJNIT-ZOMKSWQUSA-N,CCOC[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C,328.28,0.80,0,4,2,CCOC[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C,no match,no match,0.09523809523809523,0,0,0,CLEAR +IHEHEFLXQFOQJO-UHFFFAOYSA-N,N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1,430.60,0.73,0,7,3,N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1,no match,no match,0.15625,0,0,0,CLEAR +LQVXSNNAFNGRAH-QHCPKHFHSA-N,C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1,461.51,0.38,0,6,2,C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1,no match,no match,0.29411764705882354,0,0,0,CLEAR +PUXOYQIZZIWCHH-NSLUPJTDSA-N,COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21.Cl,536.12,0.51,0,10,2,COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21,no match,no match,0.25,0,0,0,CLEAR +UJNWGFBJUHIJKK-UHFFFAOYSA-N,Cc1cccc(N2CCN(CCc3ccc4ccccc4n3)CC2)c1,331.46,0.72,0,4,3,Cc1cccc(N2CCN(CCc3ccc4ccccc4n3)CC2)c1,no match,no match,0.12,0,0,0,CLEAR +WFSARWQASFQZMG-VXKWHMMOSA-N,Cc1c(Cc2ccc(-n3cccn3)cc2)cc2c(c1F)CN([C@H]1COCC[C@@H]1O)C2=O,421.47,0.70,0,4,2,Cc1c(Cc2ccc(-n3cccn3)cc2)cc2c(c1F)CN([C@H]1COCC[C@@H]1O)C2=O,no match,no match,0.1935483870967742,0,0,0,CLEAR +UNLWPYSYFQLJSV-LMOVPXPDSA-N,COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21.Cc1ccc(S(=O)(=O)O)cc1,611.52,0.57,0,4,3,COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21,no match,no match,0.21428571428571427,0,0,0,CLEAR +UBAJTZKNDCEGKL-UHFFFAOYSA-N,O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2Sc2ccccc21,459.57,0.58,0,4,3,O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2Sc2ccccc21,no match,no match,0.18181818181818182,0,0,0,CLEAR +NVWCZRPXYVDQEE-UHFFFAOYSA-N,CCCNC(=O)c1nnc2c(-c3cc(OC)ccc3OC)cccc2c1N,366.42,0.70,0,6,1,CCCNC(=O)c1nnc2c(-c3cc(OC)ccc3OC)cccc2c1N,no match,no match,0.25925925925925924,0,0,0,CLEAR +KSMZEXLVHXZPEF-UHFFFAOYSA-N,COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ccnc2cc1OCC1(N)CC1,407.45,0.48,0,6,3,COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ccnc2cc1OCC1(N)CC1,no match,no match,0.2,0,0,0,CLEAR +DTOUUUZOYKYHEP-UHFFFAOYSA-N,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,339.61,0.56,0,12,4,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,no match,no match,0.125,0,0,0,CLEAR +WSEQXVZVJXJVFP-UHFFFAOYSA-N,CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,324.40,0.84,0,5,4,CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,no match,no match,0.125,0,0,0,CLEAR +FHEYFIGWYQJVDR-ACJLOTCBSA-N,C[C@H](Cc1c[nH]c2c(OCC(=O)O)cccc12)NC[C@H](O)c1cccc(Cl)c1,402.88,0.44,0,9,2,C[C@H](Cc1c[nH]c2c(OCC(=O)O)cccc12)NC[C@H](O)c1cccc(Cl)c1,no match,no match,0.21428571428571427,0,0,0,CLEAR +MQXWPWOCXGARRK-HJGJAMNPSA-N,NC(=O)c1ccn(-c2cnc(NC[C@]3(c4ncccc4F)C[C@H](F)C3)nc2)c1,384.39,0.68,0,6,3,NC(=O)c1ccn(-c2cnc(NC[C@]3(c4ncccc4F)C[C@H](F)C3)nc2)c1,no match,no match,0.25,0,0,0,CLEAR +XXEPPPIWZFICOJ-UHFFFAOYSA-N,CCN(CC)C(C)C(=O)c1ccccc1,205.30,0.69,0,5,4,CCN(CC)C(C)C(=O)c1ccccc1,no match,no match,0.13333333333333333,0,0,0,CLEAR +YOKPRDAUBGOISU-UHFFFAOYSA-N,COc1cc(C(=O)OC(COCCC(C)C)CN2CCOCC2)cc(OC)c1OC,425.52,0.37,0,12,4,COc1cc(C(=O)OC(COCCC(C)C)CN2CCOCC2)cc(OC)c1OC,no match,no match,0.26666666666666666,0,0,0,CLEAR +OHHDIOKRWWOXMT-UHFFFAOYSA-N,Cl.O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,408.33,0.69,0,5,4,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,no match,no match,0.23076923076923078,0,0,0,CLEAR +JGWRKYUXBBNENE-UHFFFAOYSA-N,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1,417.82,0.47,1,5,4,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1,no match,no match,0.1724137931034483,0,0,0,CLEAR +QIRAYNIFEOXSPW-UHFFFAOYSA-N,CCC(O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,311.47,0.83,0,7,2,CCC(O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,no match,no match,0.08695652173913043,0,0,0,CLEAR +JAQUASYNZVUNQP-USXIJHARSA-N,CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13,257.38,0.77,0,0,4,CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13,no match,no match,0.10526315789473684,0,0,0,CLEAR +BPEWUONYVDABNZ-DZBHQSCQSA-N,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CCC(=O)O2,300.40,0.64,0,0,4,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12,no match,no match,0.13636363636363635,0,0,0,CLEAR +HWJPWWYTGBZDEG-UHFFFAOYSA-N,COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)OC(C1CC1)C=C2,354.41,0.85,0,5,3,COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)OC(C1CC1)C=C2,no match,no match,0.2692307692307692,0,0,0,CLEAR +GWWLWDURRGNSRS-UHFFFAOYSA-N,CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21,291.44,0.79,0,3,3,CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21,no match,no match,0.045454545454545456,0,0,0,CLEAR +QWCJHSGMANYXCW-UHFFFAOYSA-N,Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1,314.37,0.72,0,4,4,Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1,no match,no match,0.2727272727272727,0,0,0,CLEAR +LJBSAUIFGPSHCN-UHFFFAOYSA-N,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12.Cl,353.94,0.59,1,4,4,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,no match,no match,0.041666666666666664,0,0,0,CLEAR +MYCMTMIGRXJNSO-UHFFFAOYSA-N,CCc1cc2cc(OC)c(OC)cc2c(Cc2ccccc2)n1,307.39,0.70,0,5,2,CCc1cc2cc(OC)c(OC)cc2c(Cc2ccccc2)n1,no match,no match,0.13043478260869565,0,0,0,CLEAR +KNZADIMHVBBPOA-UHFFFAOYSA-N,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1.Cl,325.88,0.54,0,8,4,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1,no match,no match,0.14285714285714285,0,0,0,CLEAR +JIYXOJFSPOFZPY-UHFFFAOYSA-N,CCc1c(C)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1Cc1ccc(F)cc1,414.48,0.76,0,6,2,CCc1c(C)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1Cc1ccc(F)cc1,no match,no match,0.2,0,0,0,CLEAR +YJXUXANREVNZLH-PFEQFJNWSA-N,COc1cccc([C@@H](C)NCCCc2ccccc2Cl)c1.Cl,340.29,0.75,0,7,2,COc1cccc([C@@H](C)NCCCc2ccccc2Cl)c1,no match,no match,0.09523809523809523,0,0,0,CLEAR +ABJKWBDEJIDSJZ-UHFFFAOYSA-N,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,317.48,0.59,1,4,4,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,no match,no match,0.041666666666666664,0,0,0,CLEAR +UUVWYPNAQBNQJQ-UHFFFAOYSA-N,CN(C)c1nc(N(C)C)nc(N(C)C)n1,210.28,0.70,0,3,4,CN(C)c1nc(N(C)C)nc(N(C)C)n1,no match,no match,0.4,0,0,0,CLEAR +VQDBNKDJNJQRDG-UHFFFAOYSA-N,CC(C)(C)NCC(O)c1ccc(O)c(CO)n1,240.30,0.62,0,4,4,CC(C)(C)NCC(O)c1ccc(O)c(CO)n1,no match,no match,0.29411764705882354,0,0,0,CLEAR +WOQIDNWTQOYDLF-CGAIIQECSA-N,CN1CCC[C@H]1CCNC(=O)c1cn2c3c(c(N4CCC(c5cnccn5)C4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2,604.69,0.27,2,6,2,CN1CCC[C@H]1CCNC(=O)c1cn2c3c(c(N4CCC(c5cnccn5)C4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2,no match,no match,0.2,0,0,0,CLEAR +DNKCFBJMFIUNRS-UHFFFAOYSA-N,CNC(C)(C)Cc1ccccc1.CNC(C)(C)Cc1ccccc1.O=S(=O)(O)O,424.61,0.72,0,3,4,CNC(C)(C)Cc1ccccc1.CNC(C)(C)Cc1ccccc1,no match,no match,0.08333333333333333,0,0,0,CLEAR +OCXAGXCMZACNEC-CTWZREHQSA-N,CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12,602.49,0.25,1,6,1,CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12,no match,no match,0.25,0,0,0,CLEAR +CHDPSNLJFOQTRK-UHFFFAOYSA-N,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl,343.90,0.62,0,11,4,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,no match,no match,0.18181818181818182,0,0,0,CLEAR +JAYVKNDQKXUNOJ-UHFFFAOYSA-N,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1,501.56,0.44,1,9,2,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1,no match,no match,0.2857142857142857,0,0,0,CLEAR +VRQVVMDWGGWHTJ-CQSZACIVSA-N,COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2,328.48,0.80,0,5,4,COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2,no match,no match,0.13043478260869565,0,0,0,CLEAR +KVLFRAWTRWDEDF-IRXDYDNUSA-N,COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO,465.55,0.61,0,5,1,COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO,no match,no match,0.2647058823529412,0,0,0,CLEAR +NETXMUIMUZJUTB-UHFFFAOYSA-N,COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1,370.41,0.69,0,6,3,COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1,no match,no match,0.25925925925925924,0,0,0,CLEAR +DHAITNWJDOSRBU-RCSSWNHXSA-N,O=C1c2ccccc2C(=O)N1[C@@H]1CC[C@@]2(O)C3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5,472.54,0.67,0,3,2,O=C1c2ccccc2C(=O)N1[C@@H]1CC[C@@]2(O)C3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5,no match,no match,0.2,0,0,0,CLEAR +VFBILHPIHUPBPZ-UHFFFAOYSA-N,CCOc1ccccc1C(=O)NCc1coc(-c2ccc(OC(F)F)c(OC(C)C)c2)n1,446.45,0.47,1,10,3,CCOc1ccccc1C(=O)NCc1coc(-c2ccc(OC(F)F)c(OC(C)C)c2)n1,no match,no match,0.21875,0,0,0,CLEAR +LHGWWAFKVCIILM-HLRQEUIKSA-N,CC[C@@H](C)Nc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3c2ccc(C(=O)C3CC3)cn2)c(C)cc1C(N)=O,503.65,0.44,1,9,1,CC[C@@H](C)Nc1cc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)C3CC3)cn2)c(C)cc1C(N)=O,no match,no match,0.21621621621621623,0,0,0,CLEAR +RKWKLTLIBREDHD-DEOSSOPVSA-N,CC(=O)Nc1ccc(O)cc1OC[C@@](C)(O)CNC1CCN(Cc2ccc(Cl)cc2)CC1,461.99,0.43,0,9,2,CC(=O)Nc1ccc(O)cc1OC[C@@](C)(O)CNC1CCN(Cc2ccc(Cl)cc2)CC1,no match,no match,0.21875,0,0,0,CLEAR +XMAYWYJOQHXEEK-UHFFFAOYSA-N,CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,531.44,0.46,1,7,4,CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,no match,no match,0.2222222222222222,0,0,0,CLEAR +PJSFRIWCGOHTNF-UHFFFAOYSA-N,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,310.34,0.79,0,5,4,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,no match,no match,0.38095238095238093,0,0,0,CLEAR +XKLMZUWKNUAPSZ-UHFFFAOYSA-N,COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1,427.55,0.64,0,9,4,COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1,no match,no match,0.22580645161290322,0,0,0,CLEAR +WUZYKBABMWJHDL-UHFFFAOYSA-N,Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1,415.97,0.54,1,2,3,Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1,no match,no match,0.1,0,0,0,CLEAR +BMMXYEBLEBULND-UHFFFAOYSA-N,COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1,534.54,0.37,1,4,2,COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1,no match,no match,0.20512820512820512,0,0,0,CLEAR +JPGKFBXFEQWCAI-CCLYOLAMSA-N,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314.O.O=P(O)(O)O,415.38,0.80,0,1,4,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,no match,no match,0.18181818181818182,0,0,0,CLEAR +DOIAVGICIXNFIH-UHFFFAOYSA-N,CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)CCCN,348.49,0.86,0,6,1,CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)CCCN,no match,no match,0.11538461538461539,0,0,0,CLEAR +DOSIONJFGDSKCQ-UHFFFAOYSA-N,CC(O)C(=O)O.Nc1cc(-c2ccncc2)c[nH]c1=O,277.28,0.70,0,1,4,CC(O)C(=O)O.Nc1cc(-c2ccncc2)c[nH]c1=O,no match,no match,0.35,0,0,0,CLEAR +VDHAWDNDOKGFTD-MRXNPFEDSA-N,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12,357.42,0.52,1,6,4,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12,no match,no match,0.038461538461538464,0,0,0,CLEAR +JNGVJMBLXIUVRD-SFHVURJKSA-N,C[C@](O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,389.33,0.82,0,5,3,C[C@](O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,no match,no match,0.21428571428571427,0,0,0,CLEAR +UWJUQVWARXYRCG-UHFFFAOYSA-N,CN(C)CC1CCCCC1(O)c1cccc(O)c1,249.35,0.86,0,3,1,CN(C)CC1CCCCC1(O)c1cccc(O)c1,no match,no match,0.16666666666666666,0,0,0,CLEAR +XXJWYDDUDKYVKI-UHFFFAOYSA-N,COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1,450.51,0.37,1,8,3,COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1,no match,no match,0.21212121212121213,0,0,0,CLEAR +SQKXYSGRELMAAU-UHFFFAOYSA-N,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,319.41,0.76,0,6,3,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,no match,no match,0.16666666666666666,0,0,0,CLEAR +PNHFDVSKDSLUFH-UHFFFAOYSA-N,Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)nc2O)cc1,409.49,0.56,0,9,2,Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)nc2O)cc1,no match,no match,0.23333333333333334,0,0,0,CLEAR +HEYVINCGKDONRU-UHFFFAOYSA-N,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl,276.21,0.82,0,3,4,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,no match,no match,0.125,0,0,0,CLEAR +MPMKMQHJHDHPBE-RUZDIDTESA-N,C[C@]1(C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)CCN1C(=O)c1csc2ccccc12,485.01,0.48,1,8,2,C[C@]1(C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)CCN1C(=O)c1csc2ccccc12,no match,no match,0.18181818181818182,0,0,0,CLEAR +MNJVRJDLRVPLFE-UHFFFAOYSA-N,Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1,358.85,0.70,0,3,4,Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1,no match,no match,0.16666666666666666,0,0,0,CLEAR +VGIYMYGMVXPMKV-KRWDZBQOSA-N,COCc1cccnc1N1CCN(C[C@H]2COc3ccccc3O2)CC1,355.44,0.82,0,5,1,COCc1cccnc1N1CCN(C[C@H]2COc3ccccc3O2)CC1,no match,no match,0.23076923076923078,0,0,0,CLEAR +LHYMPSWMHXUWSK-STZFKDTASA-N,CN1CCN(c2ccccc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1,448.42,0.63,0,3,2,CN1CCN(c2ccccc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1,no match,no match,0.13793103448275862,0,0,0,CLEAR +VGKDLMBJGBXTGI-SJCJKPOMSA-N,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,306.24,0.81,1,2,4,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,no match,no match,0.05,0,0,0,CLEAR +BMEARIQHWSVDBS-SNVBAGLBSA-N,CC(C)c1cccc([C@H](C)C2CC2)c1O,204.31,0.79,0,3,3,CC(C)c1cccc([C@H](C)C2CC2)c1O,no match,no match,0.06666666666666667,0,0,0,CLEAR +ZPEIMTDSQAKGNT-UHFFFAOYSA-N,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,318.87,0.79,0,4,4,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,no match,no match,0.09523809523809523,0,0,0,CLEAR +UVTNFZQICZKOEM-UHFFFAOYSA-N,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,339.48,0.80,0,8,4,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,no match,no match,0.16,0,0,0,CLEAR +DKLKMKYDWHYZTD-UHFFFAOYSA-N,CC(CNC1CCCCC1)OC(=O)c1ccccc1,261.36,0.83,0,5,4,CC(CNC1CCCCC1)OC(=O)c1ccccc1,no match,no match,0.15789473684210525,0,0,0,CLEAR +QRCZXFIANKOFOR-UHFFFAOYSA-N,Clc1ccc2c(NCCCN3CCC(NC(c4ccccn4)c4ccccn4)CC3)ccnc2c1,487.05,0.31,1,9,1,Clc1ccc2c(NCCCN3CCC(NC(c4ccccn4)c4ccccn4)CC3)ccnc2c1,no match,no match,0.17142857142857143,0,0,0,CLEAR +IJHNSHDBIRRJRN-UHFFFAOYSA-N,CN(C)CCC(c1ccccc1)c1ccccn1,240.35,0.80,0,5,4,CN(C)CCC(c1ccccc1)c1ccccn1,no match,no match,0.1111111111111111,0,0,0,CLEAR +ZBQMTQGDBFZUBG-NRFANRHFSA-N,COc1cc(Cl)ccc1[C@H]1c2[nH]c3cccc(F)c3c2C2(CC2)CN1C(C)=O,398.87,0.66,0,2,2,COc1cc(Cl)ccc1[C@H]1c2[nH]c3cccc(F)c3c2C2(CC2)CN1C(C)=O,no match,no match,0.14285714285714285,0,0,0,CLEAR +IWKXDMQDITUYRK-KUBHLMPHSA-N,O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12,266.26,0.37,1,2,2,O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12,no match,no match,0.42105263157894735,0,0,0,CLEAR +ANFSNXAXVLRZCG-RSAXXLAASA-N,C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1.Cl,275.82,0.77,0,5,4,C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1,no match,no match,0.05555555555555555,0,0,0,CLEAR +ZXVNMYWKKDOREA-UHFFFAOYSA-N,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1,291.73,0.88,0,4,4,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1,no match,no match,0.2,0,0,0,CLEAR +ALARQZQTBTVLJV-UHFFFAOYSA-N,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,246.27,0.79,0,2,4,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,no match,no match,0.2777777777777778,0,0,0,CLEAR +ZWJINEZUASEZBH-UHFFFAOYSA-N,O=C(O)c1ccccc1Nc1ccccc1,213.24,0.82,0,3,1,O=C(O)c1ccccc1Nc1ccccc1,no match,no match,0.1875,0,0,0,CLEAR +MWKYMZXCGYXLPL-ZDUSSCGKSA-N,CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1,450.47,0.75,0,5,2,CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1,no match,no match,0.25,0,0,0,CLEAR +TVZGACDUOSZQKY-LBPRGKRZSA-N,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,440.42,0.26,1,9,2,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,no match,no match,0.40625,0,0,0,CLEAR +YMTINGFKWWXKFG-UHFFFAOYSA-N,CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,360.84,0.55,0,6,4,CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,no match,no match,0.16,0,0,0,CLEAR +QHXLXUIZUCJRKV-UHFFFAOYSA-N,Cn1cc2cc(C(F)(F)c3nnc4ccc(-c5cnn(C6CC6)c5)nn34)c(F)cc2n1,424.39,0.44,0,4,1,Cn1cc2cc(C(F)(F)c3nnc4ccc(-c5cnn(C6CC6)c5)nn34)c(F)cc2n1,no match,no match,0.25806451612903225,0,0,0,CLEAR +UCPOMLWZWRTIAA-UHFFFAOYSA-N,CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1,379.46,0.71,0,5,2,CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1,no match,no match,0.25,0,0,0,CLEAR +RNAICSBVACLLGM-GNAZCLTHSA-N,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.Cl,244.72,0.70,0,3,4,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,no match,no match,0.26666666666666666,0,0,0,CLEAR +XMXHEBAFVSFQEX-UHFFFAOYSA-N,COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1,426.49,0.38,0,8,4,COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1,no match,no match,0.1935483870967742,0,0,0,CLEAR +XWFCFMXQTBGXQW-GOSISDBHSA-N,O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4ccc(N5C[C@H](CO)OC5=O)cc4F)CC3)c(F)cc2c1=O,585.56,0.36,1,8,3,O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4ccc(N5C[C@H](CO)OC5=O)cc4F)CC3)c(F)cc2c1=O,no match,no match,0.2619047619047619,0,0,0,CLEAR +AIUHRQHVWSUTGJ-UHFFFAOYSA-N,CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,446.02,0.58,0,7,4,CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,no match,no match,0.16666666666666666,0,0,0,CLEAR +VXRDAMSNTXUHFX-UHFFFAOYSA-N,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.O=C(O)C(O)C(O)C(=O)O,764.88,0.74,0,3,4,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,no match,no match,0.17391304347826086,0,0,0,CLEAR +MJFJKKXQDNNUJF-UHFFFAOYSA-N,CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1,309.48,0.77,1,2,4,CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1,no match,no match,0.045454545454545456,0,0,0,CLEAR +GUYMHFIHHOEFOA-ZCPGHIKRSA-N,COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](N3C[C@@H](CF)CC3=O)CN1CC2,377.46,0.86,0,4,2,COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](N3C[C@@H](CF)CC3=O)CN1CC2,no match,no match,0.2222222222222222,0,0,0,CLEAR +RBGWCEWDAHDPEH-UHFFFAOYSA-N,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1.Cl,359.90,0.78,0,5,4,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,no match,no match,0.125,0,0,0,CLEAR +BPMMYKAHRIEVDH-VOQZNFBZSA-N,CCCCCC[C@@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1,329.53,0.71,0,7,1,CCCCCC[C@@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1,no match,no match,0.08333333333333333,0,0,0,CLEAR +OYKZVKWXOWICFI-UHFFFAOYSA-N,Cl.Oc1ccc2c(c1)C(Cc1c[nH]cn1)CC2,250.73,0.81,0,2,2,Oc1ccc2c(c1)C(Cc1c[nH]cn1)CC2,no match,no match,0.1875,0,0,0,CLEAR +FARXPFGGGGLENU-UHFFFAOYSA-N,Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc3c(cc21)OCO3,404.35,0.52,0,2,2,Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc3c(cc21)OCO3,no match,no match,0.23333333333333334,0,0,0,CLEAR +RYIDHLJADOKWFM-MAODMQOUSA-N,NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3,370.45,0.74,0,3,4,NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3,no match,no match,0.2222222222222222,0,0,0,CLEAR +OPXKTCUYRHXSBK-UHFFFAOYSA-N,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1.Cl,313.66,0.74,0,3,4,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1,no match,no match,0.17647058823529413,0,0,0,CLEAR +ATLYLVPZNWDJBW-KIHHCIJBSA-N,NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CC2CCCCC2)C(=O)[C@@H](O)CO)c1,457.62,0.53,0,9,2,NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)[C@@H](O)CO)c1,no match,no match,0.21212121212121213,0,0,0,CLEAR +ADZBMFGQQWPHMJ-RHSMWYFYSA-N,CNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1,398.49,0.61,0,5,2,CNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1,no match,no match,0.25,0,0,0,CLEAR +PPRRDFIXUUSXRA-UHFFFAOYSA-N,O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1,390.41,0.74,0,4,4,O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1,no match,no match,0.17857142857142858,0,0,0,CLEAR +MHXGEROHKGDZGO-UHFFFAOYSA-N,CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1,405.42,0.69,0,5,1,CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1,no match,no match,0.20689655172413793,0,0,0,CLEAR +HAVFFEMDLROBGI-UHFFFAOYSA-N,O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCC(O)CC3)cc1-2,349.39,0.58,0,2,2,O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCC(O)CC3)cc1-2,no match,no match,0.23076923076923078,0,0,0,CLEAR +AXXJTNXVUHVOJW-UHFFFAOYSA-M,C=CCC1(C(C)CCC)C(=O)[N-]C(=O)NC1=O.[Na+],260.27,0.56,0,5,4,C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O,no match,no match,0.29411764705882354,0,0,0,CLEAR +LTZZZXXIKHHTMO-UHFFFAOYSA-N,O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1,488.49,0.48,0,4,3,O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1,no match,no match,0.19444444444444445,0,0,0,CLEAR +GNIRITULTPTAQW-UHFFFAOYSA-N,CN1CC2CCN(c3ccc(-c4ccc(-n5ncccc5=O)cc4)cc3)C2C1,372.47,0.71,0,3,2,CN1CC2CCN(c3ccc(-c4ccc(-n5ncccc5=O)cc4)cc3)C2C1,no match,no match,0.17857142857142858,0,0,0,CLEAR +INWLQCZOYSRPNW-UHFFFAOYSA-N,Cc1cccc(C)c1NC(=O)C1CCCCN1C,246.35,0.87,0,2,4,Cc1cccc(C)c1NC(=O)C1CCCCN1C,no match,no match,0.16666666666666666,0,0,0,CLEAR +SAPNXPWPAUFAJU-UHFFFAOYSA-N,CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1,418.97,0.45,1,7,4,CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1,no match,no match,0.1,0,0,0,CLEAR +XIIOFHFUYBLOLW-UHFFFAOYSA-N,COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1,525.61,0.37,1,8,4,COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1,no match,no match,0.2564102564102564,0,0,0,CLEAR +QAFZLTVOFJHYDF-UHFFFAOYSA-N,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cl.Cl.O,615.63,0.35,1,10,4,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,no match,no match,0.24324324324324326,0,0,0,CLEAR +BLJRIMJGRPQVNF-JTQLQIEISA-N,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,316.43,0.79,0,6,4,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,no match,no match,0.3333333333333333,0,0,0,CLEAR +QIQWRCNAPQJQLL-COALEZEGSA-N,CC(C)(C)CCC#C[C@@H]1C[C@H]1c1c[nH]cn1.O=C(O)/C=C\C(=O)O,332.40,0.75,0,2,1,CC(C)(C)CCC#C[C@@H]1C[C@H]1c1c[nH]cn1,no match,no match,0.125,0,0,0,CLEAR +BHCJHYIMNHXLOM-WVDRJWPYSA-N,CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1ccc(Cl)c(Cl)c1,624.41,0.29,2,7,2,CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1ccc(Cl)c(Cl)c1,no match,no match,0.14634146341463414,0,0,0,CLEAR +VOBHXZCDAVEXEY-JSGCOSHPSA-N,C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN,263.38,0.62,0,8,4,C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN,no match,no match,0.21052631578947367,0,0,0,CLEAR +WFNAKBGANONZEQ-UHFFFAOYSA-N,CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,300.83,0.85,0,3,1,CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,no match,no match,0.09523809523809523,0,0,0,CLEAR +OSJJYEUEJRVVOD-UHFFFAOYSA-N,NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,401.96,0.80,0,5,4,NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,no match,no match,0.14814814814814814,0,0,0,CLEAR +RVTSXVZXEGFIPW-UHFFFAOYSA-N,Cc1nn(-c2cnc(OCC(C)C)c(Cl)c2)c2ccc(C(=O)NS(C)(=O)=O)cc12,436.92,0.64,0,6,1,Cc1nn(-c2cnc(OCC(C)C)c(Cl)c2)c2ccc(C(=O)NS(C)(=O)=O)cc12,no match,no match,0.27586206896551724,0,0,0,CLEAR +FJHHZXWJVIEFGJ-UHFFFAOYSA-N,COc1nc(C)cnc1NS(=O)(=O)c1cccnc1-c1ccc(-c2nnco2)cc1,424.44,0.50,0,6,3,COc1nc(C)cnc1NS(=O)(=O)c1cccnc1-c1ccc(-c2nnco2)cc1,no match,no match,0.3333333333333333,0,0,0,CLEAR +FDBWMYOFXWMGEY-UHFFFAOYSA-N,CCCN(CCC)C(=O)C(Cc1ccc(OCCN(CC)CC)cc1)NC(=O)c1ccccc1,467.65,0.42,0,15,3,CCCN(CCC)C(=O)C(Cc1ccc(OCCN(CC)CC)cc1)NC(=O)c1ccccc1,no match,no match,0.17647058823529413,0,0,0,CLEAR +VVIAGPKUTFNRDU-STQMWFEESA-N,Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O,473.45,0.21,1,10,4,Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O,no match,no match,0.4117647058823529,0,0,0,CLEAR +WJJYZXPHLSLMGE-UHFFFAOYSA-N,FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccccc4c3)CC2)c1,381.44,0.52,1,4,3,FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccccc4c3)CC2)c1,no match,no match,0.03571428571428571,0,0,0,CLEAR +UGWJRRXTMKRYNK-VSLILLSYSA-M,C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N21.[Na+],441.37,0.78,0,3,4,C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,no match,no match,0.26666666666666666,0,0,0,CLEAR +UEQUQVLFIPOEMF-UHFFFAOYSA-N,CN1CCN2c3ccccc3Cc3ccccc3C2C1,264.37,0.72,0,0,4,CN1CCN2c3ccccc3Cc3ccccc3C2C1,no match,no match,0.1,0,0,0,CLEAR +LKJPYSCBVHEWIU-UHFFFAOYSA-N,CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,430.38,0.56,0,5,4,CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,no match,no match,0.20689655172413793,0,0,0,CLEAR +ABTXGJFUQRCPNH-UHFFFAOYSA-N,CCN(CC)CCNC(=O)c1ccc(N)cc1.Cl,271.79,0.73,0,6,4,CCN(CC)CCNC(=O)c1ccc(N)cc1,no match,no match,0.23529411764705882,0,0,0,CLEAR +YBAWYTYNMZWMMJ-UHFFFAOYSA-N,Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1,398.38,0.40,0,9,3,Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1,no match,no match,0.10714285714285714,0,0,0,CLEAR +PURKAOJPTOLRMP-ASMGOKTBSA-N,[2H]C([2H])([2H])C(c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)(C([2H])([2H])[2H])C([2H])([2H])[2H],401.55,0.57,1,2,2,[2H]C([2H])([2H])C(c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)(C([2H])([2H])[2H])C([2H])([2H])[2H],no match,no match,0.1724137931034483,0,0,0,CLEAR +WRBFPGYDKJBYBI-LGNYVVAJSA-N,CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn([11CH3])c2Sc2ccc(Cl)cn2)cc1,411.95,0.62,0,5,1,CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn([11CH3])c2Sc2ccc(Cl)cn2)cc1,no match,no match,0.17857142857142858,0,0,0,CLEAR +SEEPANYCNGTZFQ-UHFFFAOYSA-N,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,250.28,0.79,0,3,4,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,no match,no match,0.35294117647058826,0,0,0,CLEAR +IJFUJIFSUKPWCZ-SQMFDTLJSA-N,CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1.Cl,547.09,0.44,1,12,3,CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1,no match,no match,0.21621621621621623,0,0,0,CLEAR +GTTBEUCJPZQMDZ-UHFFFAOYSA-N,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Cl,429.90,0.42,0,10,4,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,no match,no match,0.2413793103448276,0,0,0,CLEAR +WRBFPGYDKJBYBI-SJORKVTESA-N,CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn(C)c2Sc2ccc(Cl)cn2)cc1,412.95,0.62,0,5,1,CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn(C)c2Sc2ccc(Cl)cn2)cc1,no match,no match,0.17857142857142858,0,0,0,CLEAR +JYTIXGYXBIBOMN-UHFFFAOYSA-N,Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1cc(Cl)ccc1OC2,487.94,0.41,1,6,2,Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1cc(Cl)ccc1OC2,no match,no match,0.2,0,0,0,CLEAR +QNQZBKQEIFTHFZ-GOSISDBHSA-N,CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1,461.39,0.41,0,14,3,CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1,no match,no match,0.23333333333333334,0,0,0,CLEAR +NTHPAPBPFQJABD-LLVKDONJSA-N,Cn1cc(C(=O)[C@@H]2CCc3nc[nH]c3C2)c2ccccc21,279.34,0.73,0,2,3,Cn1cc(C(=O)[C@@H]2CCc3nc[nH]c3C2)c2ccccc21,no match,no match,0.19047619047619047,0,0,0,CLEAR +QKIWQBLNTSQOLY-UHFFFAOYSA-N,CCn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1C(C)(C)C,395.44,0.51,0,5,2,CCn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1C(C)(C)C,no match,no match,0.27586206896551724,0,0,0,CLEAR +FWIDBLDKHORZBP-UHFFFAOYSA-N,Cc1cc(C)c2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1.Cc1cc(C)c2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1.O=C(O)C(O)C(O)C(=O)O,935.19,0.61,0,6,2,Cc1cc(C)c2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1.Cc1cc(C)c2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1,no match,no match,0.20689655172413793,0,0,0,CLEAR +USRHYDPUVLEVMC-FQEVSTJZSA-N,CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1,305.42,0.64,0,6,4,CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1,no match,no match,0.08695652173913043,0,0,0,CLEAR +QFWPJPIVLCBXFJ-UHFFFAOYSA-N,COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1,309.35,0.78,0,7,4,COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1,no match,no match,0.3333333333333333,0,0,0,CLEAR +NPUKDXXFDDZOKR-LLVKDONJSA-N,CCOC(=O)c1cncn1[C@H](C)c1ccccc1,244.29,0.78,0,4,4,CCOC(=O)c1cncn1[C@H](C)c1ccccc1,no match,no match,0.2222222222222222,0,0,0,CLEAR +KVUAALJSMIVURS-ZEDZUCNESA-L,Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2],511.51,0.21,1,10,4,Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O,no match,no match,0.4117647058823529,0,0,0,CLEAR +YPFZMBHKIVDSNR-UHFFFAOYSA-N,CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(CCOC)nc2c(=O)[nH]1,519.63,0.42,1,10,2,CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(CCOC)nc2c(=O)[nH]1,no match,no match,0.3333333333333333,0,0,0,CLEAR +RCCZPUWDQVUJAB-FVYJGOGTSA-N,Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.O,462.54,0.49,0,5,4,Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1,no match,no match,0.16129032258064516,0,0,0,CLEAR +DIOIOSKKIYDRIQ-UHFFFAOYSA-N,Cl.O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,367.81,0.89,0,3,4,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,no match,no match,0.25,0,0,0,CLEAR +FJLBFSROUSIWMA-UHFFFAOYSA-N,CC(C)(C(=O)c1cccnc1)c1cccnc1,226.28,0.76,0,3,4,CC(C)(C(=O)c1cccnc1)c1cccnc1,no match,no match,0.17647058823529413,0,0,0,CLEAR +QORVDGQLPPAFRS-XPSHAMGMSA-N,Br.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2,368.27,0.80,0,1,4,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2,no match,no match,0.19047619047619047,0,0,0,CLEAR +DVNQWYLVSNPCJZ-UHFFFAOYSA-N,Cn1nccc1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1,393.51,0.72,0,5,2,Cn1nccc1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1,no match,no match,0.17857142857142858,0,0,0,CLEAR +SOYKEARSMXGVTM-HNNXBMFYSA-N,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,274.80,0.82,0,5,4,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,no match,no match,0.10526315789473684,0,0,0,CLEAR +SAADBVWGJQAEFS-UHFFFAOYSA-N,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21,387.89,0.75,0,6,4,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21,no match,no match,0.14814814814814814,0,0,0,CLEAR +OROGSEYTTFOCAN-DNJOTXNNSA-N,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314,299.37,0.80,0,1,4,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,no match,no match,0.18181818181818182,0,0,0,CLEAR +XFDJYSQDBULQSI-UHFFFAOYSA-N,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O,378.52,0.77,0,6,4,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O,no match,no match,0.14285714285714285,0,0,0,CLEAR +REQCZEXYDRLIBE-UHFFFAOYSA-N,CCN(CC)CCNC(=O)c1ccc(N)cc1,235.33,0.73,0,6,4,CCN(CC)CCNC(=O)c1ccc(N)cc1,no match,no match,0.23529411764705882,0,0,0,CLEAR +HPAPGONEMPZXMM-ONAXAZCASA-N,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1,755.93,0.37,1,6,3,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1,no match,no match,0.2641509433962264,0,0,0,CLEAR +ZVMMVSSEAMUNGI-UHFFFAOYSA-N,CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O,355.87,0.60,1,4,1,CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O,no match,no match,0.16,0,0,0,CLEAR +NBQKINXMPLXUET-UHFFFAOYSA-N,O=C(Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12)c1ccc(OCCCCc2ccccc2)cc1,481.51,0.29,0,9,3,O=C(Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12)c1ccc(OCCCCc2ccccc2)cc1,no match,no match,0.25,0,0,0,CLEAR +COUYJEVMBVSIHV-SFHVURJKSA-N,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1,386.45,0.58,0,7,4,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1,no match,no match,0.25,0,0,0,CLEAR +AQHHHDLHHXJYJD-AWEZNQCLSA-N,CC(C)NC[C@H](O)COc1cccc2ccccc12,259.35,0.84,0,6,2,CC(C)NC[C@H](O)COc1cccc2ccccc12,no match,no match,0.15789473684210525,0,0,0,CLEAR +ULVDFHLHKNJICZ-QCWLDUFUSA-N,Cc1oc(-c2ccccc2)nc1COc1ccc(CO/N=C(\CCC(=O)O)c2ccccc2)cc1,470.53,0.21,1,11,3,Cc1oc(-c2ccccc2)nc1COc1ccc(CO/N=C(\CCC(=O)O)c2ccccc2)cc1,no match,no match,0.2,0,0,0,CLEAR +XEOSTBFUCNZKGS-UHFFFAOYSA-N,CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O,501.51,0.48,1,8,2,CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O,no match,no match,0.2222222222222222,0,0,0,CLEAR +XDSXYMOZKDUASY-INIZCTEOSA-N,N#Cc1c(N)nc(N)nc1N[C@H](c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccnc1)C1CC1,477.89,0.39,0,5,1,N#Cc1c(N)nc(N)nc1N[C@H](c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccnc1)C1CC1,no match,no match,0.29411764705882354,0,0,0,CLEAR +AQNDDEOPVVGCPG-UHFFFAOYSA-N,COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1,295.38,0.68,0,9,4,COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1,no match,no match,0.23809523809523808,0,0,0,CLEAR +ACRHBAYQBXXRTO-OAQYLSRUSA-N,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2,468.59,0.53,0,10,4,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2,no match,no match,0.20588235294117646,0,0,0,CLEAR +OCKIPDMKGPYYJS-ZDUSSCGKSA-N,c1cnc2c(c1)C[C@@]1(CN3CCC1CC3)O2,216.28,0.66,0,0,2,c1cnc2c(c1)C[C@@]1(CN3CCC1CC3)O2,no match,no match,0.1875,0,0,0,CLEAR +VSWBSWWIRNCQIJ-UHFFFAOYSA-N,CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1,285.77,0.72,0,0,4,CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1,no match,no match,0.1,0,0,0,CLEAR +PZRHRDRVRGEVNW-UHFFFAOYSA-N,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,211.22,0.78,0,1,4,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,no match,no match,0.25,0,0,0,CLEAR +YUTIXVXZQIQWGY-UHFFFAOYSA-N,CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1,430.41,0.46,1,4,1,CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1,no match,no match,0.2,0,0,0,CLEAR +RKSUYBCOVNCALL-NTVURLEBSA-N,C[C@H](O)[C@H](O)[C@H]1CNc2[nH]c(N)nc(=O)c2N1.Cl.Cl,314.17,0.38,1,2,4,C[C@H](O)[C@H](O)[C@H]1CNc2[nH]c(N)nc(=O)c2N1,no match,no match,0.47058823529411764,0,0,0,CLEAR +SWUVZKWCOBGPTH-UHFFFAOYSA-N,CCCC(C(=O)c1ccc(C)cc1)N1CCCC1,245.37,0.74,0,5,4,CCCC(C(=O)c1ccc(C)cc1)N1CCCC1,no match,no match,0.1111111111111111,0,0,0,CLEAR +RPCVIAXDAUMJJP-PZBABLGHSA-N,CN[C@@H](C)C/C=C/c1cncc(OC(C)C)c1,234.34,0.82,0,6,2,CN[C@@H](C)C/C=C/c1cncc(OC(C)C)c1,no match,no match,0.17647058823529413,0,0,0,CLEAR +XZZXIYZZBJDEEP-UHFFFAOYSA-N,CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl,316.88,0.84,0,4,4,CN(C)CCCN1c2ccccc2CCc2ccccc21,no match,no match,0.09523809523809523,0,0,0,CLEAR +QXOPTIPQEVJERB-JQWIXIFHSA-N,Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc1CC[C@@H]1CNc2nc(N)[nH]c(=O)c2C1,463.52,0.31,1,9,2,Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc1CC[C@@H]1CNc2nc(N)[nH]c(=O)c2C1,no match,no match,0.34375,0,0,0,CLEAR +PLMAPPWZOQMTBI-XUTJKUGGSA-N,COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(C#N)c3)CC2)CC1,398.55,0.73,0,8,2,COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(C#N)c3)CC2)CC1,no match,no match,0.20689655172413793,0,0,0,CLEAR +UBVZQGOVTLIHLH-UHFFFAOYSA-N,N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1,248.25,0.75,0,2,2,N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1,no match,no match,0.3157894736842105,0,0,0,CLEAR +HKHCSWPSUSWGLI-CABCVRRESA-N,c1ccc2cc([C@]34CNC[C@H]3C4)ccc2c1,209.29,0.76,0,1,3,c1ccc2cc([C@]34CNC[C@H]3C4)ccc2c1,no match,no match,0.0625,0,0,0,CLEAR +JYJTVFIEFKZWCJ-UHFFFAOYSA-N,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,360.38,0.86,0,2,3,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,no match,no match,0.23076923076923078,0,0,0,CLEAR +FJEJHJINOKKDCW-INIZCTEOSA-N,COC[C@H](C)Oc1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(C(=O)Nc2cnc(C)cn2)c1,478.51,0.49,0,9,2,COC[C@H](C)Oc1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(C(=O)Nc2cnc(C)cn2)c1,no match,no match,0.3142857142857143,0,0,0,CLEAR +JIYMVSQRGZEYAX-CWUUNJJBSA-N,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O,485.49,0.73,0,5,4,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN,no match,no match,0.32142857142857145,0,0,0,CLEAR +DJSFYNINGIMKAG-FQJQBBMWSA-N,CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl,513.03,0.65,0,5,3,CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,no match,no match,0.2,0,0,0,CLEAR +JDBJJCWRXSVHOQ-UTONKHPSSA-N,C#CCN[C@@H]1CCc2ccccc21.CS(=O)(=O)O,267.35,0.67,0,2,4,C#CCN[C@@H]1CCc2ccccc21,no match,no match,0.07692307692307693,0,0,0,CLEAR +FPCCSQOGAWCVBH-UHFFFAOYSA-N,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,395.43,0.67,0,5,4,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,no match,no match,0.20689655172413793,0,0,0,CLEAR +OURRXQUGYQRVML-AREMUKBSSA-N,Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1,453.54,0.39,0,7,4,Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1,no match,no match,0.17647058823529413,0,0,0,CLEAR +JXRAXHBVZQZSIC-JKVLGAQCSA-N,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O.Cl,535.04,0.45,0,11,4,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O,no match,no match,0.25,0,0,0,CLEAR +XCMULUAPJXCOHI-UHFFFAOYSA-N,CCCc1nc(C)c2c(O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12.Cl,525.08,0.52,0,8,4,CCCc1nc(C)c2c(O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12,no match,no match,0.29411764705882354,0,0,0,CLEAR +VQLPLYSROCPWFF-QZTJIDSGSA-N,CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1,369.34,0.79,0,4,1,CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1,no match,no match,0.125,0,0,0,CLEAR +QKDRXGFQVGOQKS-CRSSMBPESA-N,CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1,424.95,0.66,0,6,4,CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1,no match,no match,0.17857142857142858,0,0,0,CLEAR +BTBHLEZXCOBLCY-QGZVFWFLSA-N,CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2,378.43,0.83,0,5,4,CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2,no match,no match,0.25,0,0,0,CLEAR +BJTFTQIBRVBSBH-VCQPVEJUSA-N,CO[C@]1(CN2CCN3CCCC[C@@H]3C2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3,765.46,0.36,2,3,1,CO[C@]1(CN2CCN3CCCC[C@@H]3C2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3,no match,no match,0.16981132075471697,0,0,0,CLEAR +FKNXQNWAXFXVNW-UHFFFAOYSA-N,CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12,290.36,0.68,0,5,3,CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12,no match,no match,0.23809523809523808,0,0,0,CLEAR +HSWPZIDYAHLZDD-UHFFFAOYSA-N,CCC1(c2cnc[nH]2)Cc2ccccc2C1,212.30,0.81,0,2,1,CCC1(c2cnc[nH]2)Cc2ccccc2C1,no match,no match,0.125,0,0,0,CLEAR +BDXXSFOJPYSYOC-UHFFFAOYSA-N,Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1,405.50,0.70,0,2,2,Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1,no match,no match,0.23333333333333334,0,0,0,CLEAR +PKVZBNCYEICAQP-UHFFFAOYSA-N,CNC1(C)C2CCC(C2)C1(C)C.Cl,203.76,0.63,0,1,4,CNC1(C)C2CCC(C2)C1(C)C,no match,no match,0.08333333333333333,0,0,0,CLEAR +AQORHZJDCHLLJN-UHFFFAOYSA-N,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1.Cl,452.99,0.61,0,9,4,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1,no match,no match,0.3,0,0,0,CLEAR +GEHAEMCVKDPMKO-HXUWFJFHSA-N,O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2=O)CC1,479.99,0.68,0,5,2,O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2=O)CC1,no match,no match,0.25,0,0,0,CLEAR +ZSBOMTDTBDDKMP-OAHLLOKOSA-N,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,339.40,0.87,0,3,4,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,no match,no match,0.28,0,0,0,CLEAR +WCGUUGGRBIKTOS-GPOJBZKASA-N,C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C,456.71,0.41,1,1,2,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12,no match,no match,0.09090909090909091,0,0,0,CLEAR +AKUPTUNGFOADRT-ZEDZUCNESA-L,Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)CN21.[Ca+2],495.51,0.31,1,7,3,Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CN21,no match,no match,0.3939393939393939,0,0,0,CLEAR +VDANGULDQQJODZ-UHFFFAOYSA-N,CCN(CC)CCOC(=O)c1ccc(N)cc1Cl,270.76,0.64,0,6,4,CCN(CC)CCOC(=O)c1ccc(N)cc1Cl,no match,no match,0.2222222222222222,0,0,0,CLEAR +WSTCENNATOVXKQ-UHFFFAOYSA-N,Br.CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,320.66,0.82,0,3,4,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,no match,no match,0.125,0,0,0,CLEAR +QLZOWJNFLXSDSH-UHFFFAOYSA-N,COCCCC(=O)NCc1ccc(C(F)(F)F)cc1,275.27,0.81,0,6,1,COCCCC(=O)NCc1ccc(C(F)(F)F)cc1,no match,no match,0.15789473684210525,0,0,0,CLEAR +KBUZBQVCBVDWKX-UHFFFAOYSA-N,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21,302.42,0.79,0,5,4,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21,no match,no match,0.22727272727272727,0,0,0,CLEAR +NGFFVZQXSRKHBM-FKBYEOEOSA-N,O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4cc(C(F)(F)F)ccc4[nH]3)ccnc2N1,478.43,0.42,1,3,1,O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4cc(C(F)(F)F)ccc4[nH]3)ccnc2N1,no match,no match,0.2,0,0,0,CLEAR +FRVSRBKUQZKTOW-YOCNBXQISA-N,CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CC[C@H](NS(=O)(=O)CC)CC3)CC2)C1)C(C)C,630.83,0.38,1,11,1,CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CC[C@H](NS(=O)(=O)CC)CC3)CC2)C1)C(C)C,no match,no match,0.22727272727272727,0,0,0,CLEAR +STWITCBWQHTJFJ-XMMPIXPASA-N,CC[C@@H](Oc1cccc(-n2c(C)c(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O,527.50,0.26,2,9,2,CC[C@@H](Oc1cccc(-n2c(C)c(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O,no match,no match,0.18421052631578946,0,0,0,CLEAR +RZEKVGVHFLEQIL-UHFFFAOYSA-N,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,381.38,0.75,0,3,4,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,no match,no match,0.19230769230769232,0,0,0,CLEAR +AHYMHWXQRWRBKT-UHFFFAOYSA-N,CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1,492.58,0.38,0,7,4,CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1,no match,no match,0.21621621621621623,0,0,0,CLEAR +XMAYWYJOQHXEEK-ZEQKJWHPSA-N,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,531.44,0.46,1,7,3,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,no match,no match,0.2222222222222222,0,0,0,CLEAR +XHHXGKRFUPEPFM-OAHLLOKOSA-N,CCc1[nH]nc(C(=O)Nc2ccc([C@H]3CNCCO3)cc2)c1C,314.39,0.81,0,4,2,CCc1[nH]nc(C(=O)Nc2ccc([C@H]3CNCCO3)cc2)c1C,no match,no match,0.2608695652173913,0,0,0,CLEAR +ZPMNHBXQOOVQJL-UHFFFAOYSA-N,COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1,367.88,0.59,0,6,4,COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1,no match,no match,0.24,0,0,0,CLEAR +XYDNMOZJKOGZLS-NSHDSACASA-N,C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21,345.37,0.50,0,3,3,C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21,no match,no match,0.34615384615384615,0,0,0,CLEAR +VXZCUHNJXSIJIM-MEBGWEOYSA-N,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.O=C(O)/C=C\C(=O)O,673.13,0.22,2,11,4,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,no match,no match,0.225,0,0,0,CLEAR +WIJZXSAJMHAVGX-DHLKQENFSA-N,N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1,582.97,0.44,1,7,4,N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1,no match,no match,0.21951219512195122,0,0,0,CLEAR +MJJALKDDGIKVBE-UHFFFAOYSA-N,CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1,469.67,0.31,1,9,3,CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1,no match,no match,0.08571428571428572,0,0,0,CLEAR +PDOQBOJDRPLBQU-QMMMGPOBSA-N,Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)[nH]n1,348.77,0.65,0,5,2,Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)[nH]n1,no match,no match,0.3333333333333333,0,0,0,CLEAR +PLHJCIYEEKOWNM-HHHXNRCGSA-N,Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C,489.41,0.36,1,4,3,Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C,no match,no match,0.14705882352941177,0,0,0,CLEAR +CSMVOZKEWSOFER-RQNOJGIXSA-N,CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12,378.49,0.67,1,2,3,CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12,no match,no match,0.10714285714285714,0,0,0,CLEAR +AMNXBQPRODZJQR-DITALETJSA-N,Cc1cc(C)c2c3ccccc3n(Cc3cccc([C@@H](C(=O)N[C@@H](CO)c4ccccc4)C4CCCC4)c3)c2n1,531.70,0.23,2,8,2,Cc1cc(C)c2c3ccccc3n(Cc3cccc([C@@H](C(=O)N[C@@H](CO)c4ccccc4)C4CCCC4)c3)c2n1,no match,no match,0.125,0,0,0,CLEAR +GNMBMOULKUXEQF-UHFFFAOYSA-M,CC(C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1.O.O.[Na+],302.28,0.89,0,3,4,CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,no match,no match,0.1111111111111111,0,0,0,CLEAR +DWKNOLCXIFYNFV-HSZRJFAPSA-N,Cc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1,512.05,0.64,1,6,2,Cc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1,no match,no match,0.2222222222222222,0,0,0,CLEAR +GVNWHCVWDRNXAZ-BTJKTKAUSA-N,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O,406.87,0.82,0,6,4,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1,no match,no match,0.15,0,0,0,CLEAR +APWHJJLFCMBWQT-UHFFFAOYSA-N,COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1.Cl,472.97,0.58,0,8,1,COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1,no match,no match,0.25,0,0,0,CLEAR +UAIXRPCCYXNJMQ-HPRIMLMLSA-N,CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.Cl,504.11,0.69,0,4,4,CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,no match,no match,0.14705882352941177,0,0,0,CLEAR +XPRDUGXOWVXZLL-UHFFFAOYSA-N,COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1,355.37,0.85,0,5,2,COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1,no match,no match,0.19230769230769232,0,0,0,CLEAR +BCGWQEUPMDMJNV-UHFFFAOYSA-N,CN(C)CCCN1c2ccccc2CCc2ccccc21,280.42,0.84,0,4,4,CN(C)CCCN1c2ccccc2CCc2ccccc21,no match,no match,0.09523809523809523,0,0,0,CLEAR +AXQACEQYCPKDMV-RZAWKFBISA-N,CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1,570.65,0.35,1,6,4,CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1,no match,no match,0.23809523809523808,0,0,0,CLEAR +RMLUKZWYIKEASN-UHFFFAOYSA-M,Nc1nc([O-])c2ncn(COCCO)c2n1.[Na+],247.19,0.58,0,4,4,Nc1nc(O)c2ncn(COCCO)c2n1,no match,no match,0.5,0,0,0,CLEAR +ZROLHBHDLIHEMS-HUUCEWRRSA-N,CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21,286.42,0.78,0,2,2,CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21,no match,no match,0.09523809523809523,0,0,0,CLEAR +VJPPLCNBDLZIFG-ZDUSSCGKSA-N,CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1,370.43,0.72,0,3,2,CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1,no match,no match,0.2222222222222222,0,0,0,CLEAR +KTBSXLIQKWEBRB-UHFFFAOYSA-N,N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1,553.52,0.38,1,5,3,N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1,no match,no match,0.25,0,0,0,CLEAR +WNEODWDFDXWOLU-QHCPKHFHSA-N,C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1,664.81,0.31,2,7,3,C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1,no match,no match,0.24489795918367346,0,0,0,CLEAR +SIEYLFHKZGLBNX-NTISSMGPSA-N,CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.Cl,324.90,0.89,0,5,4,CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C,no match,no match,0.14285714285714285,0,0,0,CLEAR +XAEWZDYWZHIUCT-UHFFFAOYSA-N,CNCCCN1c2ccccc2CCc2ccccc21.Cl,302.85,0.85,0,4,4,CNCCCN1c2ccccc2CCc2ccccc21,no match,no match,0.1,0,0,0,CLEAR +CLRSLRWKONPSRQ-IIPSPAQQSA-N,COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2,659.27,0.26,2,9,1,COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2,no match,no match,0.1702127659574468,0,0,0,CLEAR +MNIPYSSQXLZQLJ-UHFFFAOYSA-N,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,354.19,0.77,0,6,4,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,no match,no match,0.21739130434782608,0,0,0,CLEAR +VOFLAIHEELWYGO-UHFFFAOYSA-N,O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21,358.20,0.85,0,1,3,O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21,no match,no match,0.22727272727272727,0,0,0,CLEAR +MHWLWQUZZRMNGJ-UHFFFAOYSA-N,CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,232.24,0.85,0,2,4,CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,no match,no match,0.29411764705882354,0,0,0,CLEAR +PJBFVWGQFLYWCB-UHFFFAOYSA-N,CCCn1c(=O)c2nc(C34CC5CC(CC3C5)C4)[nH]c2n(CCC)c1=O,356.47,0.90,0,5,3,CCCn1c(=O)c2nc(C34CC5CC(CC3C5)C4)[nH]c2n(CCC)c1=O,no match,no match,0.23076923076923078,0,0,0,CLEAR +VCCBCXVFGHTDQN-UODBTFMRSA-N,C[C@@H](CN1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C)OCc1ccccc1,379.54,0.80,0,5,1,C[C@@H](CN1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C)OCc1ccccc1,no match,no match,0.10714285714285714,0,0,0,CLEAR +FAEKWTJYAYMJKF-QHCPKHFHSA-N,CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,452.60,0.52,1,10,4,CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,no match,no match,0.18181818181818182,0,0,0,CLEAR +SNPPWIUOZRMYNY-UHFFFAOYSA-N,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,239.75,0.82,0,3,4,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,no match,no match,0.125,0,0,0,CLEAR +JFRLWWDJCFYFSU-UHFFFAOYSA-N,CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21,300.83,0.87,0,4,4,CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21,no match,no match,0.09523809523809523,0,0,0,CLEAR +XQYZDYMELSJDRZ-UHFFFAOYSA-N,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,339.39,0.68,0,6,4,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,no match,no match,0.2,0,0,0,CLEAR +IXDVRRPNWPOPGV-UHFFFAOYSA-N,COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4ccccc4C)oc3C)cc2)nc1,492.55,0.38,0,8,2,COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4ccccc4C)oc3C)cc2)nc1,no match,no match,0.22857142857142856,0,0,0,CLEAR +HTWFXPCUFWKXOP-UHFFFAOYSA-N,CC(C)(C)NCC(O)COc1cccc2c1SCCC2,295.45,0.88,0,5,4,CC(C)(C)NCC(O)COc1cccc2c1SCCC2,no match,no match,0.15,0,0,0,CLEAR +NPTIPEQJIDTVKR-STQMWFEESA-N,c1cc2c3c(c1)[C@H]1CCC[C@H]1CN3CCNC2,228.34,0.73,0,0,2,c1cc2c3c(c1)[C@H]1CCC[C@H]1CN3CCNC2,no match,no match,0.11764705882352941,0,0,0,CLEAR +IFFPICMESYHZPQ-UHFFFAOYSA-N,CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1,329.49,0.58,1,8,4,CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1,no match,no match,0.04,0,0,0,CLEAR +ZJVFLBOZORBYFE-UHFFFAOYSA-N,CC(C)C(=O)c1c(C(C)C)nn2ccccc12,230.31,0.76,0,3,3,CC(C)C(=O)c1c(C(C)C)nn2ccccc12,no match,no match,0.17647058823529413,0,0,0,CLEAR +YREYLAVBNPACJM-UHFFFAOYSA-N,CC(C)(C)NCC(O)c1ccccc1Cl,227.74,0.83,0,3,4,CC(C)(C)NCC(O)c1ccccc1Cl,no match,no match,0.13333333333333333,0,0,0,CLEAR +QXTWSUQCXCWEHF-JXMROGBWSA-N,Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)oc2ccccc12,375.43,0.71,0,4,2,Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)oc2ccccc12,no match,no match,0.21428571428571427,0,0,0,CLEAR +VQKSCYBKUIDZEI-STQMWFEESA-N,CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N,324.40,0.81,0,5,3,CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N,no match,no match,0.2608695652173913,0,0,0,CLEAR +BVPWJMCABCPUQY-UHFFFAOYSA-N,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,373.88,0.79,0,5,4,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,no match,no match,0.19230769230769232,0,0,0,CLEAR +HAGSLCBZFRRBLS-UHFFFAOYSA-N,CC(=O)N1CCc2c(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)n[nH]c2C1,456.42,0.70,0,2,1,CC(=O)N1CCc2c(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)n[nH]c2C1,no match,no match,0.1875,0,0,0,CLEAR +ROGSHYHKHPCCJW-WLHGVMLRSA-N,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1.O=C(O)/C=C/C(=O)O,461.47,0.77,0,5,3,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1,no match,no match,0.20833333333333334,0,0,0,CLEAR +IQWYAQCHYZHJOS-UHFFFAOYSA-N,CN1C(=O)CN=C(C2=CCCCC2)c2cc(Cl)ccc21,288.78,0.78,0,1,4,CN1C(=O)CN=C(C2=CCCCC2)c2cc(Cl)ccc21,no match,no match,0.15,0,0,0,CLEAR +ZTVIKZXZYLEVOL-MCOXGKPRSA-N,CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(O)c1ccccc1)C2,275.35,0.86,0,3,4,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2,no match,no match,0.2,0,0,0,CLEAR +OQDPVLVUJFGPGQ-UHFFFAOYSA-N,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,298.35,0.86,0,3,4,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,no match,no match,0.2727272727272727,0,0,0,CLEAR +NWIUTZDMDHAVTP-KRWDZBQOSA-N,CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1,307.43,0.62,0,11,4,CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1,no match,no match,0.18181818181818182,0,0,0,CLEAR +KQXKVJAGOJTNJS-HNNXBMFYSA-N,CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1,291.44,0.84,0,6,4,CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1,no match,no match,0.14285714285714285,0,0,0,CLEAR +ZXFRFPSZAKNPQQ-YTWAJWBKSA-N,O=C(O)[C@@H]1C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1,279.34,0.75,0,4,2,O=C(O)[C@@H]1C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1,no match,no match,0.35,0,0,0,CLEAR +GVRNTWSGBWPJGS-YSDSKTICSA-N,C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCC1=CCOC1=O,334.46,0.61,0,4,2,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCC1=CCOC1=O,no match,no match,0.16666666666666666,0,0,0,CLEAR +CVAKNHIXTWLGJO-UHFFFAOYSA-N,COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1N1CCC(N2CCCC2)CC1,574.15,0.27,2,7,1,COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1N1CCC(N2CCCC2)CC1,no match,no match,0.2,0,0,0,CLEAR +UHYAQBLOGVNWNT-UHFFFAOYSA-M,COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.O.O.O.[Na+],433.82,0.77,0,4,4,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,no match,no match,0.2,0,0,0,CLEAR +ZMAZXHICVRYLQN-UHFFFAOYSA-N,Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,417.51,0.71,0,4,1,Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,no match,no match,0.22580645161290322,0,0,0,CLEAR +UWZAJPITKGWMFJ-UHFFFAOYSA-N,Cn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2ccccc2c1=O,383.47,0.68,0,5,1,Cn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2ccccc2c1=O,no match,no match,0.18518518518518517,0,0,0,CLEAR +RTJQABCNNLMCJF-UHFFFAOYSA-N,CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)c2)cc1,393.39,0.73,0,3,1,CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)c2)cc1,no match,no match,0.18518518518518517,0,0,0,CLEAR +XFJAMQQAAMJFGB-ZQGJOIPISA-N,CCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2,416.47,0.58,0,5,2,CCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2,no match,no match,0.23333333333333334,0,0,0,CLEAR +SWRUZBWLEWHWRI-UHFFFAOYSA-N,OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1,287.45,0.89,0,5,4,OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1,no match,no match,0.09523809523809523,0,0,0,CLEAR +QNZCBYKSOIHPEH-UHFFFAOYSA-N,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1,459.51,0.63,0,5,4,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1,no match,no match,0.2647058823529412,0,0,0,CLEAR +IDYZIJYBMGIQMJ-UHFFFAOYSA-N,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,320.32,0.86,0,3,4,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,no match,no match,0.30434782608695654,0,0,0,CLEAR +HLWURFKMDLAKOD-UHFFFAOYSA-N,COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(N)(=O)=O,353.40,0.72,0,5,3,COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(N)(=O)=O,no match,no match,0.375,0,0,0,CLEAR +BJXYHBKEQFQVES-NWDGAFQWSA-N,N#Cc1ccc(N2C[C@@H](C(F)(F)F)C[C@@H](N)C2)c2cccnc12,320.32,0.88,0,1,2,N#Cc1ccc(N2C[C@H](N)C[C@H](C(F)(F)F)C2)c2cccnc12,no match,no match,0.17391304347826086,0,0,0,CLEAR +VYQNWZOUAUKGHI-UHFFFAOYSA-N,Oc1ccc(OCc2ccccc2)cc1,200.24,0.82,0,3,4,Oc1ccc(OCc2ccccc2)cc1,no match,no match,0.13333333333333333,0,0,0,CLEAR +MKJIEFSOBYUXJB-LIJFRPJRSA-N,[2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C1CC(=O)C(CC(C)C)CN1CC2,323.47,0.85,0,4,4,[2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C1CC(=O)C(CC(C)C)CN1CC2,no match,no match,0.17391304347826086,0,0,0,CLEAR +FGXWKSZFVQUSTL-GYABSUSNSA-N,[2H]c1c([2H])c([2H])c2c([nH]c(=O)n2CCCN2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)c1[2H],429.94,0.51,0,5,2,[2H]c1c([2H])c([2H])c2c([nH]c(=O)n2CCCN2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)c1[2H],no match,no match,0.23333333333333334,0,0,0,CLEAR +XBBRLCXCBCZIOI-DLBZAZTESA-N,Nc1nnc(CN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)o1,336.40,0.69,0,7,2,Nc1nnc(CN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)o1,no match,no match,0.24,0,0,0,CLEAR +PIQCTGMSNWUMAF-UHFFFAOYSA-N,CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1,392.44,0.49,0,2,3,CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1,no match,no match,0.2413793103448276,0,0,0,CLEAR +BMKDZUISNHGIBY-UHFFFAOYSA-N,CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,268.27,0.54,0,3,4,CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,no match,no match,0.42105263157894735,0,0,0,CLEAR +HAAJFUJFGYCCPU-UHFFFAOYSA-N,C1CNCCN1.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O,562.54,0.69,0,2,4,C1CNCCN1.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O,no match,no match,0.45,0,0,0,CLEAR +GKMLFBRLRVQVJO-ZDUSSCGKSA-N,O=C(O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1,396.37,0.78,0,6,2,O=C(O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1,no match,no match,0.25,0,0,0,CLEAR +VNIWZCGZPBJWBI-UHFFFAOYSA-N,Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O,410.43,0.76,0,4,2,Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O,no match,no match,0.32142857142857145,0,0,0,CLEAR +HSUGRBWQSSZJOP-RTWAWAEBSA-N,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1,414.53,0.68,0,6,4,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1,no match,no match,0.20689655172413793,0,0,0,CLEAR +AFUWQWYPPZFWCO-LBPRGKRZSA-N,O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2ccsc2c1=O,303.39,0.88,0,2,2,O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2ccsc2c1=O,no match,no match,0.23809523809523808,0,0,0,CLEAR +GPTONYMQFTZPKC-UHFFFAOYSA-N,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,280.31,0.80,0,4,4,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,no match,no match,0.3684210526315789,0,0,0,CLEAR +WQVZLXWQESQGIF-UHFFFAOYSA-N,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1.Cl,364.87,0.60,0,8,4,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,no match,no match,0.20833333333333334,0,0,0,CLEAR +QGJUIPDUBHWZPV-SGTAVMJGSA-N,N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2,315.42,0.80,0,2,4,N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2,no match,no match,0.21739130434782608,0,0,0,CLEAR +DTGLZDAWLRGWQN-UHFFFAOYSA-N,CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2,373.45,0.75,0,5,4,CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2,no match,no match,0.15384615384615385,0,0,0,CLEAR +KDGFLJKFZUIJMX-UHFFFAOYSA-N,CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,482.63,0.58,0,3,4,CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,no match,no match,0.16666666666666666,0,0,0,CLEAR +GLIUZQUNUNICGS-XUBYYPQFSA-N,CCc1noc(CC)c1C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,499.60,0.42,0,5,3,CCc1noc(CC)c1C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,no match,no match,0.2222222222222222,0,0,0,CLEAR +PNVNVHUZROJLTJ-UHFFFAOYSA-N,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1,277.41,0.90,0,5,4,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1,no match,no match,0.15,0,0,0,CLEAR +OXCMYAYHXIHQOA-UHFFFAOYSA-N,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1.[K+],461.01,0.44,0,8,4,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,no match,no match,0.23333333333333334,0,0,0,CLEAR +SBVBIDUKSBJYEF-VIFPVBQESA-N,C[C@H](NS(=O)(=O)c1cc(C(=O)Nc2ccc(F)c(C#N)c2)n(C)c1)C(F)(F)F,418.37,0.73,0,5,2,C[C@H](NS(=O)(=O)c1cc(C(=O)Nc2ccc(F)c(C#N)c2)n(C)c1)C(F)(F)F,no match,no match,0.25,0,0,0,CLEAR +CGJRLPRCWSHOFU-UHFFFAOYSA-N,COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.O.[Na+],423.37,0.68,0,7,4,COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,no match,no match,0.2692307692307692,0,0,0,CLEAR +LWGUASZLXHYWIV-UHFFFAOYSA-N,Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12,336.38,0.77,0,3,1,Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12,no match,no match,0.25,0,0,0,CLEAR +AAKJLRGGTJKAMG-UHFFFAOYSA-N,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,393.44,0.42,0,10,4,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,no match,no match,0.2413793103448276,0,0,0,CLEAR +RVJIQAYFTOPTKK-UHFFFAOYSA-N,CN(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2,442.59,0.54,0,7,1,CN(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2,no match,no match,0.25806451612903225,0,0,0,CLEAR +KXRZBTAEDBELFD-UHFFFAOYSA-N,COc1nccnc1NS(=O)(=O)c1ccc(N)cc1,280.31,0.80,0,4,4,COc1nccnc1NS(=O)(=O)c1ccc(N)cc1,no match,no match,0.3684210526315789,0,0,0,CLEAR +NETTXQJYJRFTFS-UHFFFAOYSA-N,Cc1ccc(=O)n(-c2ccc(O)cc2)c1,201.22,0.76,0,1,2,Cc1ccc(=O)n(-c2ccc(O)cc2)c1,no match,no match,0.2,0,0,0,CLEAR +OCAPBUJLXMYKEJ-UHFFFAOYSA-N,c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,310.40,0.51,1,4,4,c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,no match,no match,0.08333333333333333,0,0,0,CLEAR +IENZFHBNCRQMNP-UHFFFAOYSA-N,N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F,401.90,0.70,0,4,2,N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F,no match,no match,0.18518518518518517,0,0,0,CLEAR +QSXMZJGGEWYVCN-UHFFFAOYSA-N,CC(=O)O.CC(C)(C)NCC(O)c1ccc(O)c(CO)n1,300.36,0.62,0,4,4,CC(C)(C)NCC(O)c1ccc(O)c(CO)n1,no match,no match,0.29411764705882354,0,0,0,CLEAR +METKIMKYRPQLGS-UHFFFAOYSA-N,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,266.34,0.64,0,8,4,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,no match,no match,0.2631578947368421,0,0,0,CLEAR +MKMPWKUAHLTIBJ-ISTRZQFTSA-N,CS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2,398.44,0.83,0,3,3,CS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2,no match,no match,0.25925925925925924,0,0,0,CLEAR +AUZUGWXLBGZUPP-GXDHUFHOSA-N,CC(C(=O)O)c1ccc(/C=C2\CCCCC2=O)cc1,258.32,0.85,0,3,3,CC(C(=O)O)c1ccc(/C=C2\CCCCC2=O)cc1,no match,no match,0.15789473684210525,0,0,0,CLEAR +SLVAPEZTBDBAPI-GDLZYMKVSA-N,CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1,503.65,0.43,2,8,3,CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1,no match,no match,0.21621621621621623,0,0,0,CLEAR +HUXYBQXJVXOMKX-UHFFFAOYSA-N,CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C,361.49,0.86,0,4,1,CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C,no match,no match,0.2692307692307692,0,0,0,CLEAR +OBZHEBDUNPOCJG-WBXJDKIVSA-N,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C,570.77,0.35,2,5,4,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,no match,no match,0.17073170731707318,0,0,0,CLEAR +GAAICKUTDBZCMT-UHFFFAOYSA-N,Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(NCC3(N)COC3)c2c1,439.54,0.63,0,4,3,Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(NCC3(N)COC3)c2c1,no match,no match,0.25806451612903225,0,0,0,CLEAR +ADEBPBSSDYVVLD-UHFFFAOYSA-N,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,379.50,0.75,0,6,4,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,no match,no match,0.14285714285714285,0,0,0,CLEAR +CMWTZPSULFXXJA-VIFPVBQESA-N,COc1ccc2cc([C@H](C)C(=O)O)ccc2c1,230.26,0.88,0,3,4,COc1ccc2cc([C@H](C)C(=O)O)ccc2c1,no match,no match,0.17647058823529413,0,0,0,CLEAR +XHIKZWOEFZENIX-GOSISDBHSA-N,CCCOc1ccc([C@H]2CNC(=O)N2c2ccc3nc[nH]c3c2)cc1,336.40,0.75,0,5,2,CCCOc1ccc([C@H]2CNC(=O)N2c2ccc3nc[nH]c3c2)cc1,no match,no match,0.24,0,0,0,CLEAR +DZZWHBIBMUVIIW-DTORHVGOSA-N,C[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H](C)N1,392.41,0.69,0,3,4,C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,no match,no match,0.25,0,0,0,CLEAR +HCYAFALTSJYZDH-UHFFFAOYSA-N,CNCCCN1c2ccccc2CCc2ccccc21,266.39,0.85,0,4,4,CNCCCN1c2ccccc2CCc2ccccc21,no match,no match,0.1,0,0,0,CLEAR +MTZBBNMLMNBNJL-UHFFFAOYSA-N,Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O,354.82,0.79,0,3,4,Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O,no match,no match,0.2608695652173913,0,0,0,CLEAR +GZQWMYVDLCUBQX-WVZIYJGPSA-N,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.O,554.96,0.52,2,5,4,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,no match,no match,0.11428571428571428,0,0,0,CLEAR +CLIQCDHNPDMGSL-HNNXBMFYSA-N,Cc1nc2cc(C(=O)N(C)C)cc(O[C@H]3CCOc4cc(F)cc(F)c43)c2[nH]1,387.39,0.74,0,3,3,Cc1nc2cc(C(=O)N(C)C)cc(O[C@H]3CCOc4cc(F)cc(F)c43)c2[nH]1,no match,no match,0.21428571428571427,0,0,0,CLEAR +JOFWLTCLBGQGBO-UHFFFAOYSA-N,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,343.22,0.66,0,1,4,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,no match,no match,0.17391304347826086,0,0,0,CLEAR +QLYKJCMUNUWAGO-GAJHUEQPSA-N,C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1,515.96,0.38,2,8,3,C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1,no match,no match,0.1388888888888889,0,0,0,CLEAR +QTQPVLDZQVPLGV-UHFFFAOYSA-N,CC(CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc21,330.45,0.86,0,4,3,CC(CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc21,no match,no match,0.17391304347826086,0,0,0,CLEAR +SESFRYSPDFLNCH-UHFFFAOYSA-N,O=C(OCc1ccccc1)c1ccccc1,212.25,0.73,0,3,4,O=C(OCc1ccccc1)c1ccccc1,no match,no match,0.125,0,0,0,CLEAR +GSDSWSVVBLHKDQ-UHFFFAOYSA-N,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,361.37,0.87,0,2,4,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,no match,no match,0.2692307692307692,0,0,0,CLEAR +BJRNKVDFDLYUGJ-RMPHRYRLSA-N,OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,272.25,0.46,0,3,2,OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,no match,no match,0.3684210526315789,0,0,0,CLEAR +ZBRAJOQFSNYJMF-SFHVURJKSA-N,CC(C)[C@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1c[nH]nn1,399.34,0.59,0,7,2,CC(C)[C@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1c[nH]nn1,no match,no match,0.21428571428571427,0,0,0,CLEAR +CAJIGINSTLKQMM-UHFFFAOYSA-N,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC,294.40,0.56,0,9,4,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC,no match,no match,0.23809523809523808,0,0,0,CLEAR +KXZOIWWTXOCYKR-UHFFFAOYSA-M,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[K+],334.24,0.88,0,4,4,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,no match,no match,0.15789473684210525,0,0,0,CLEAR +LLVZBTWPGQVVLW-SNAWJCMRSA-N,COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1,469.55,0.36,0,9,2,COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1,no match,no match,0.22857142857142856,0,0,0,CLEAR +FFYNAVGJSYHHFO-UHFFFAOYSA-N,COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1,429.51,0.49,0,13,3,COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1,no match,no match,0.22580645161290322,0,0,0,CLEAR +ZSWMIFNWDQEXDT-ZESJGQACSA-N,C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12,487.44,0.57,0,1,3,C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1,no match,no match,0.34285714285714286,0,0,0,CLEAR +XPLZTJWZDBFWDE-OYOVHJISSA-N,Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1,383.42,0.53,0,4,2,Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1,no match,no match,0.3103448275862069,0,0,0,CLEAR +FLNYCRJBCNNHRH-OIYLJQICSA-N,C[C@@H](O[C@H]1CC[C@@H]2CN(C3=CC(=O)CC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,555.53,0.35,2,5,3,C[C@@H](O[C@H]1CC[C@@H]2CN(C3=CC(=O)CC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,no match,no match,0.07692307692307693,0,0,0,CLEAR +JYYLVUFNAHSSFE-UHFFFAOYSA-N,Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CCO)CCO)nc21,406.39,0.52,0,8,2,Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CCO)CCO)nc21,no match,no match,0.27586206896551724,0,0,0,CLEAR +GZKLJWGUPQBVJQ-UHFFFAOYSA-N,O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1,440.95,0.63,0,5,4,O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1,no match,no match,0.16129032258064516,0,0,0,CLEAR +BBPRUNPUJIUXSE-DXKRWKNPSA-N,CCCCCNC(=O)c1coc([C@@H]2[C@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1,440.54,0.51,0,11,2,CCCCCNC(=O)c1coc([C@H]2[C@@H](Cc3ccccc3CCC(=O)O)[C@@H]3CC[C@H]2O3)n1,no match,no match,0.21875,0,0,0,CLEAR +DZVPGIORVGSQMC-UHFFFAOYSA-N,COc1nc(C(Cl)(Cl)Cl)c(Cl)c(OC)c1Cl,325.41,0.76,0,2,1,COc1nc(C(Cl)(Cl)Cl)c(Cl)c(OC)c1Cl,no match,no match,0.1875,0,0,0,CLEAR +HDRXZJPWHTXQRI-BHDTVMLSSA-N,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl,450.99,0.68,0,6,4,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1,no match,no match,0.20689655172413793,0,0,0,CLEAR +DEGSGBKTODESHH-UHFFFAOYSA-N,O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2ncn(CCN3CCOCC3)c12,423.30,0.63,0,6,2,O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2ncn(CCN3CCOCC3)c12,no match,no match,0.2857142857142857,0,0,0,CLEAR +WFUAVXYXJOQWAZ-GVKRCPFFSA-N,CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1.Cl.Cl.O,408.17,0.85,0,4,4,CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1,no match,no match,0.10526315789473684,0,0,0,CLEAR +LQOCSNZFBLPUID-UHFFFAOYSA-L,CCC1(C2=CCCCC2)C(=O)[N-]C(=O)NC1=O.CCC1(C2=CCCCC2)C(=O)[N-]C(=O)NC1=O.[Ca+2],510.60,0.56,0,2,4,CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O.CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O,no match,no match,0.29411764705882354,0,0,0,CLEAR +CGBJSGAELGCMKE-UHFFFAOYSA-N,COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,505.51,0.35,1,6,1,COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,no match,no match,0.2222222222222222,0,0,0,CLEAR +VZZJRYRQSPEMTK-CALCHBBNSA-N,Cc1c(C(=O)Nc2ccc(N3C[C@H](C)O[C@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1,485.51,0.49,1,5,4,Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1,no match,no match,0.17142857142857143,0,0,0,CLEAR +UQRICAQPWZSJNF-UHFFFAOYSA-N,Br.CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,653.66,0.39,1,9,4,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,no match,no match,0.19047619047619047,0,0,0,CLEAR +DQCKKXVULJGBQN-XFWGSAIBSA-N,O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,341.41,0.85,0,2,4,O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,no match,no match,0.2,0,0,0,CLEAR +ZVNYJIZDIRKMBF-UHFFFAOYSA-N,COc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCC(=O)N4)CC2)cc1OC,395.46,0.86,0,4,2,COc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCC(=O)N4)CC2)cc1OC,no match,no match,0.2413793103448276,0,0,0,CLEAR +QETUKYDWZIRTEI-QUMGSSFMSA-N,CC(=O)N[C@@H](CCN1[C@H]2CC[C@@H]1C[C@H](n1c(C)nc3c1CCN(C(=O)C(C)C)C3)C2)c1cccc(F)c1,509.67,0.60,1,7,2,CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nc3c1CCN(C(=O)C(C)C)C3)C2)c1cccc(F)c1,no match,no match,0.1891891891891892,0,0,0,CLEAR +WJRRGYBTGDJBFX-UHFFFAOYSA-N,Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C,371.47,0.74,0,5,1,Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C,no match,no match,0.2692307692307692,0,0,0,CLEAR +VREFGVBLTWBCJP-UHFFFAOYSA-N,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,308.77,0.69,0,1,4,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,no match,no match,0.18181818181818182,0,0,0,CLEAR +UHQFBTAJFNVZIV-UHFFFAOYSA-N,c1cc(-c2nc3ccc(-c4ccc5nc(-c6ccncc6)[nH]c5c4)cc3[nH]2)ccn1,388.43,0.43,1,3,3,c1cc(-c2nc3ccc(-c4ccc5nc(-c6ccncc6)[nH]c5c4)cc3[nH]2)ccn1,no match,no match,0.2,0,0,0,CLEAR +YSXKPIUOCJLQIE-UHFFFAOYSA-N,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,311.47,0.83,0,5,4,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,no match,no match,0.08695652173913043,0,0,0,CLEAR +UNAZAADNBYXMIV-UHFFFAOYSA-N,CCNC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1,510.43,0.40,1,6,3,CCNC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1,no match,no match,0.22857142857142856,0,0,0,CLEAR +CODQKEMYZZKQAE-QPVYNBJUSA-N,Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cn2)[C@@H]2[C@@H](C(=O)O)[C@@H]2C3)c1,521.64,0.38,1,10,1,Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(=O)O)c1,no match,no match,0.1891891891891892,0,0,0,CLEAR +IHWFKDWIUSZLCJ-UHFFFAOYSA-M,CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[n-]2)cc1.[K+],606.63,0.24,2,9,4,CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1,no match,no match,0.2857142857142857,0,0,0,CLEAR +ZCGOMHNNNFPNMX-KYTRFIICSA-N,C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1,420.53,0.76,0,4,4,C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1,no match,no match,0.12903225806451613,0,0,0,CLEAR +CVCVOSPZEVINRM-MRXNPFEDSA-N,COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1,489.58,0.36,0,7,2,COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1,no match,no match,0.3055555555555556,0,0,0,CLEAR +GUJRSXAPGDDABA-NSHDSACASA-N,CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC,371.28,0.84,0,6,4,CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC,no match,no match,0.22727272727272727,0,0,0,CLEAR +MUFJHYRCIHHATF-UHFFFAOYSA-N,O=C(O)CC1CC(c2ccccc2)=NO1,205.21,0.82,0,3,1,O=C(O)CC1CC(c2ccccc2)=NO1,no match,no match,0.26666666666666666,0,0,0,CLEAR +ZBVPUFSKFGYNLC-FIDNPTQWSA-N,CC[C@@]1(c2cccc(NS(C)(=O)=O)c2)[C@H]2CN(CC3(O)Cc4ccccc4C3)C[C@H]21,426.58,0.75,0,6,2,CC[C@]1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CC3(O)Cc4ccccc4C3)C[C@@H]21,no match,no match,0.16666666666666666,0,0,0,CLEAR +DZBKAUMYTFPJIS-HSZRJFAPSA-N,CCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1F,531.61,0.34,2,6,1,CCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1F,no match,no match,0.21052631578947367,0,0,0,CLEAR +UXIPFQUBOVWAQW-UEBLJOKOSA-N,CN1CCCC[C@H]1CCc1ccccc1NC(=O)/C=C/c1ccccc1,348.49,0.76,0,6,3,CN1CCCC[C@H]1CCc1ccccc1NC(=O)/C=C/c1ccccc1,no match,no match,0.11538461538461539,0,0,0,CLEAR +LNEPOXFFQSENCJ-UHFFFAOYSA-N,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,375.87,0.76,0,6,4,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,no match,no match,0.11538461538461539,0,0,0,CLEAR +CUHVIMMYOGQXCV-UHFFFAOYSA-N,Cc1cccc(C(C)c2c[nH]cn2)c1C,200.28,0.79,0,2,3,Cc1cccc(C(C)c2c[nH]cn2)c1C,no match,no match,0.13333333333333333,0,0,0,CLEAR +DDNCQMVWWZOMLN-IRLDBZIGSA-N,CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32,350.46,0.78,0,3,4,CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32,no match,no match,0.15384615384615385,0,0,0,CLEAR +CUZMOIXUFHOLLN-UMVVUDSKSA-N,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.Cl.O,332.88,0.84,0,4,4,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1,no match,no match,0.09523809523809523,0,0,0,CLEAR +MNLNAGRCHNMKKJ-UHFFFAOYSA-N,CCCOCCn1c(=O)c(N2CCN(CCO)CC2)nc2cnc(-c3ccc(OC)nc3)cc21,468.56,0.44,0,10,2,CCCOCCn1c(=O)c(N2CCN(CCO)CC2)nc2cnc(-c3ccc(OC)nc3)cc21,no match,no match,0.29411764705882354,0,0,0,CLEAR +BGLPECHZZQDNCD-UHFFFAOYSA-N,CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1,445.55,0.55,0,8,2,CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1,no match,no match,0.3225806451612903,0,0,0,CLEAR +FWLMVFUGMHIOAA-UHFFFAOYSA-N,CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1,510.50,0.42,1,8,2,CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1,no match,no match,0.3142857142857143,0,0,0,CLEAR +BALXUFOVQVENIU-GNAZCLTHSA-N,CN[C@@H](C)[C@H](O)c1ccccc1.Cl,201.70,0.71,0,3,4,CN[C@@H](C)[C@H](O)c1ccccc1,no match,no match,0.16666666666666666,0,0,0,CLEAR 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match,0.2727272727272727,0,0,0,CLEAR +ZQDJSWUEGOYDGT-UHFFFAOYSA-N,CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1.Cl,370.72,0.79,0,6,4,CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1,no match,no match,0.1,0,0,0,CLEAR +OLUJSZLBWZWGJT-HGBKYHTQSA-N,CO/N=C1/C[C@@H](CO)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1,338.41,0.87,0,4,3,CO/N=C1/C[C@@H](CO)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1,no match,no match,0.2,0,0,0,CLEAR +HZLFFNCLTRVYJG-WWGOJCOQSA-N,CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@H](NS(C)(=O)=O)CC[C@]34C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,504.78,0.52,2,2,3,CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@H](NS(C)(=O)=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,no match,no match,0.14285714285714285,0,0,0,CLEAR +GUHPRPJDBZHYCJ-UHFFFAOYSA-N,CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1,260.31,0.86,0,4,4,CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1,no match,no match,0.16666666666666666,0,0,0,CLEAR +DWTFBJGTRBMHPG-UHFFFAOYSA-N,COCCCN1CCC(c2nnc(-c3nn(C(C)C)c4ccccc34)o2)CC1,383.50,0.58,0,7,1,COCCCN1CCC(c2nnc(-c3nn(C(C)C)c4ccccc34)o2)CC1,no match,no match,0.25,0,0,0,CLEAR +OBMNJSNZOWALQB-NCQNOWPTSA-N,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1,766.92,0.35,2,7,4,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1,no match,no match,0.2777777777777778,0,0,0,CLEAR +VFOKSTCIRGDTBR-UHFFFAOYSA-N,CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2,410.52,0.65,0,8,2,CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2,no match,no match,0.26666666666666666,0,0,0,CLEAR +XGALLCVXEZPNRQ-UHFFFAOYSA-N,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,446.91,0.52,0,8,4,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,no match,no match,0.22580645161290322,0,0,0,CLEAR +BLFBQJUVAGIUBL-UHFFFAOYSA-N,Cl.Cl.O.O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1,420.38,0.84,0,4,2,O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1,no match,no match,0.20833333333333334,0,0,0,CLEAR +GHBCIXGRCZIPNQ-MHZLTWQESA-N,COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2,507.59,0.34,2,8,2,COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2,no match,no match,0.15789473684210525,0,0,0,CLEAR +RWZVMMQNDHPRQD-SFTDATJTSA-N,C=C1C[C@H]2C=Nc3cc(OCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C=N5)c(OC)cc3C(=O)N2C1,556.62,0.35,1,8,2,C=C1C[C@H]2C=Nc3cc(OCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C=N5)c(OC)cc3C(=O)N2C1,no match,no match,0.24390243902439024,0,0,0,CLEAR +GMUQJDAYXZXBOT-UHFFFAOYSA-M,Nc1ccc(C(=O)[O-])c(O)c1.O.O.[Na+],211.15,0.52,0,1,4,Nc1ccc(C(=O)O)c(O)c1,no match,no match,0.36363636363636365,0,0,0,CLEAR +RQHSAIGGUWVOBG-UHFFFAOYSA-N,Cl.Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21,424.84,0.74,0,4,1,Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21,no match,no match,0.25,0,0,0,CLEAR +SOHCKWZVTCTQBG-UHFFFAOYSA-N,N#Cc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1,403.49,0.66,0,6,2,N#Cc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1,no match,no match,0.23333333333333334,0,0,0,CLEAR +QZRSNVSQLGRAID-UHFFFAOYSA-N,COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1.O=C(O)CCC(=O)O,485.97,0.59,0,6,4,COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1.O=C(O)CCC(=O)O,no match,no match,0.30303030303030304,0,0,0,CLEAR +XTKLTGBKIDQGQL-UHFFFAOYSA-N,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F,433.43,0.67,0,4,2,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F,no match,no match,0.1935483870967742,0,0,0,CLEAR +QTWZICCBKBYHDM-UHFFFAOYSA-N,CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2,285.42,0.77,0,2,3,CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2,no match,no match,0.15,0,0,0,CLEAR +UFPFGVNKHCLJJO-SSKFGXFMSA-N,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1,500.64,0.54,1,8,2,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1,no match,no match,0.2,0,0,0,CLEAR +MXKLDYKORJEOPR-UHFFFAOYSA-N,O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1,232.21,0.73,0,1,1,O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1,no match,no match,0.23529411764705882,0,0,0,CLEAR +RYXPMWYHEBGTRV-JIDHJSLPSA-N,COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Na+],367.41,0.77,0,5,4,COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1,no match,no match,0.25,0,0,0,CLEAR +BNFRJXLZYUTIII-UHFFFAOYSA-N,Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1,341.41,0.84,0,6,3,Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1,no match,no match,0.2,0,0,0,CLEAR +NICJCIQSJJKZAH-AWEZNQCLSA-N,CC1=C(CO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1,246.31,0.74,0,1,3,CC1=C(CO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1,no match,no match,0.16666666666666666,0,0,0,CLEAR +LFZGYTBWUHCAKF-DCNJEFSFSA-N,CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1.Cl.O,461.02,0.37,0,7,4,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1,no match,no match,0.2962962962962963,0,0,0,CLEAR +SDEAXTCZPQIFQM-UHFFFAOYSA-N,Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1,480.53,0.36,1,5,4,Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1,no match,no match,0.2777777777777778,0,0,0,CLEAR +VHGCDTVCOLNTBX-QGZVFWFLSA-N,CNCC[C@@H](Oc1ccccc1C)c1ccccc1,255.36,0.85,0,6,4,CNCC[C@@H](Oc1ccccc1C)c1ccccc1,no match,no match,0.10526315789473684,0,0,0,CLEAR +FSDMNNPYPVJNAT-RIWFDJIXSA-L,Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Na+].[Na+],517.41,0.21,1,10,3,Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O,no match,no match,0.4117647058823529,0,0,0,CLEAR +CNBGNNVCVSKAQZ-UHFFFAOYSA-N,CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12,309.41,0.63,0,7,4,CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12,no match,no match,0.17391304347826086,0,0,0,CLEAR +IAJOMYABKVAZCN-AATRIKPKSA-N,O=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccncc1,328.29,0.52,0,3,1,O=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccncc1,no match,no match,0.125,0,0,0,CLEAR +USNRYVNRPYXCSP-JUGPPOIOSA-N,CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O,718.09,0.46,0,8,4,CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,no match,no match,0.23529411764705882,0,0,0,CLEAR +WCNLCIJMFAJCPX-UHFFFAOYSA-N,CCOC(=O)C1(c2ccccc2)CCN(C)CC1.Cl,283.80,0.77,0,3,4,CCOC(=O)C1(c2ccccc2)CCN(C)CC1,no match,no match,0.16666666666666666,0,0,0,CLEAR +UIVFUQKYVFCEKJ-OPTOVBNMSA-N,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C,447.49,0.29,0,3,2,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C,no match,no match,0.24242424242424243,0,0,0,CLEAR +ILQJXEIRBCHLOM-UHFFFAOYSA-N,CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1.CS(=O)(=O)O,548.63,0.33,0,7,4,CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1,no match,no match,0.23529411764705882,0,0,0,CLEAR +HNNIWKQLJSNAEQ-UHFFFAOYSA-N,CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12.Cl,345.87,0.63,0,7,4,CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12,no match,no match,0.17391304347826086,0,0,0,CLEAR +NHOUNZMCSIHKHJ-FQEVSTJZSA-N,CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccccc3)c(N3C[C@@H](C)CC3(C)C)n2)c1,539.67,0.40,2,8,2,CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccccc3)c(N3C[C@@H](C)CC3(C)C)n2)c1,no match,no match,0.18421052631578946,0,0,0,CLEAR +BPIWZDNVMQQBQX-UHFFFAOYSA-N,CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c2cnc(N)nc21,479.93,0.34,0,7,1,CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c2cnc(N)nc21,no match,no match,0.29411764705882354,0,0,0,CLEAR +RNGHAJVBYQPLAZ-UHFFFAOYSA-N,CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C.Cl,317.90,0.81,0,5,4,CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C,no match,no match,0.047619047619047616,0,0,0,CLEAR +FEBOTPHFXYHVPL-UHFFFAOYSA-N,O=C(CCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(F)cc1,381.45,0.65,0,6,4,O=C(CCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(F)cc1,no match,no match,0.17857142857142858,0,0,0,CLEAR +TZKBVRDEOITLRB-UHFFFAOYSA-N,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1,532.57,0.37,1,4,2,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1,no match,no match,0.1794871794871795,0,0,0,CLEAR +NBAIXBAUHIQQGF-UHFFFAOYSA-N,COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F,451.48,0.65,0,4,2,COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F,no match,no match,0.21212121212121213,0,0,0,CLEAR +FASDKYOPVNHBLU-SSDOTTSWSA-N,CCCN[C@@H]1CCc2nc(N)sc2C1,211.33,0.80,0,3,3,CCCN[C@@H]1CCc2nc(N)sc2C1,no match,no match,0.21428571428571427,0,0,0,CLEAR +REQQVBGILUTQNN-UHFFFAOYSA-N,CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1,588.71,0.35,1,7,3,CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1,no match,no match,0.23809523809523808,0,0,0,CLEAR +XRVDGNKRPOAQTN-FQEVSTJZSA-N,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N,404.47,0.62,0,7,4,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N,no match,no match,0.23333333333333334,0,0,0,CLEAR +MCIDWGZGWVSZMK-UHFFFAOYSA-N,CC(C)N1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)CC1,440.55,0.41,0,5,2,CC(C)N1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)CC1,no match,no match,0.21212121212121213,0,0,0,CLEAR +OQGYMIIFOSJQSF-UHFFFAOYSA-N,CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C.Cl,321.89,0.83,0,2,4,CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C,no match,no match,0.09523809523809523,0,0,0,CLEAR +TWHNMSJGYKMTRB-VEIFNGETSA-N,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1.O=C(O)C(O)C(O)C(=O)O,475.58,0.74,1,7,4,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1,no match,no match,0.08333333333333333,0,0,0,CLEAR +VJNXVAVKCZJOFQ-UHFFFAOYSA-N,CC1NCCOC1c1ccccc1.Cl,213.71,0.71,0,1,4,CC1NCCOC1c1ccccc1,no match,no match,0.15384615384615385,0,0,0,CLEAR +BVUSNQJCSYDJJG-UHFFFAOYSA-N,CC(O)C(=O)O.O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,465.95,0.76,0,6,4,CC(O)C(=O)O.O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,no match,no match,0.1875,0,0,0,CLEAR +YKPUWZUDDOIDPM-SOFGYWHQSA-N,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,305.42,0.54,0,9,4,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,no match,no match,0.18181818181818182,0,0,0,CLEAR +ZMRUPTIKESYGQW-UHFFFAOYSA-N,CC(C)NCC(O)COc1cccc2ccccc12.Cl,295.81,0.84,0,6,4,CC(C)NCC(O)COc1cccc2ccccc12,no match,no match,0.15789473684210525,0,0,0,CLEAR +JRTIDHTUMYMPRU-UHFFFAOYSA-N,CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12,404.34,0.52,1,7,4,CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12,no match,no match,0.14814814814814814,0,0,0,CLEAR +ZBIAKUMOEKILTF-UHFFFAOYSA-N,Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,491.63,0.41,1,9,4,Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,no match,no match,0.1111111111111111,0,0,0,CLEAR +LMWQQUMMGGIGJQ-UHFFFAOYSA-N,CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C.Cl,312.89,0.82,0,7,4,CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C,no match,no match,0.15,0,0,0,CLEAR +BCZUAADEACICHN-UHFFFAOYSA-N,Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1,359.42,0.49,0,3,1,Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1,no match,no match,0.2692307692307692,0,0,0,CLEAR +GRZXWCHAXNAUHY-NSISKUIASA-N,CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1,458.01,0.69,0,6,3,CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1,no match,no match,0.21875,0,0,0,CLEAR +MBHNWCYEGXQEIT-UHFFFAOYSA-N,Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,510.45,0.73,0,6,4,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,no match,no match,0.13333333333333333,0,0,0,CLEAR +KBGAYAKRZNYFFG-BOHATCBPSA-N,CC(=O)N[C@H]([C@@H](O)CC(=O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO,309.27,0.21,1,9,3,CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)C(=O)O,no match,no match,0.47619047619047616,0,0,0,CLEAR +AGJJCLBOHJQGFA-ZQGJOIPISA-N,OC[C@H]1O[C@@H](c2cc(Cc3cc4cccccc-4c3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O,396.44,0.46,0,4,2,OC[C@H]1O[C@@H](c2cc(Cc3cc4cccccc-4c3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O,no match,no match,0.20689655172413793,0,0,0,CLEAR +ZWTVVWUOTJRXKM-UHFFFAOYSA-N,CCCn1c(=O)c2nc(C34CCC(CCC(=O)O)(CC3)CC4)[nH]c2n(CCC)c1=O,416.52,0.69,0,8,3,CCCn1c(=O)c2nc(C34CCC(CCC(=O)O)(CC3)CC4)[nH]c2n(CCC)c1=O,no match,no match,0.26666666666666666,0,0,0,CLEAR +XWIHRGFIPXWGEF-UHFFFAOYSA-N,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1.Cl,377.91,0.49,0,11,4,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,no match,no match,0.16,0,0,0,CLEAR +YLCCEQZHUHUYPA-UHFFFAOYSA-N,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.Cl,326.78,0.85,0,5,4,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,no match,no match,0.3333333333333333,0,0,0,CLEAR +GTQTUABHRCWVLL-UHFFFAOYSA-N,CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)cc2cc(Cl)ccc21,500.93,0.39,1,7,3,CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)cc2cc(Cl)ccc21,no match,no match,0.21212121212121213,0,0,0,CLEAR +HIUPRQPBWVEQJJ-UHFFFAOYSA-N,CC(C)CCC(=O)CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1,407.90,0.51,1,6,2,CC(C)CCC(=O)CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1,no match,no match,0.1724137931034483,0,0,0,CLEAR +IRTDIKMSKMREGO-OAHLLOKOSA-N,Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1,408.46,0.67,0,5,1,Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1,no match,no match,0.26666666666666666,0,0,0,CLEAR +BDXJYAAYLZTLEK-UHFFFAOYSA-N,O=C(O)c1cccc(CN2CN(C3CCCCC3)C3(CCN(CCCC(=O)c4ccccc4)CC3)C2=O)c1,517.67,0.48,1,9,2,O=C(O)c1cccc(CN2CN(C3CCCCC3)C3(CCN(CCCC(=O)c4ccccc4)CC3)C2=O)c1,no match,no match,0.18421052631578946,0,0,0,CLEAR +XIDFCZTVVCWBGN-UHFFFAOYSA-N,CC(C)(C)NCC(O)c1ccc(O)c(CO)n1.Cl.Cl,313.23,0.62,0,4,4,CC(C)(C)NCC(O)c1ccc(O)c(CO)n1,no match,no match,0.29411764705882354,0,0,0,CLEAR +BPRHUIZQVSMCRT-VEUZHWNKSA-N,CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O,481.55,0.47,0,10,4,CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O,no match,no match,0.2727272727272727,0,0,0,CLEAR +JQAACYUZYRBHGG-QHTZZOMLSA-L,O=C([O-])[C@@H]1CCC(O)=N1.O=C([O-])[C@@H]1CCC(O)=N1.[Mg+2],280.52,0.49,0,1,2,O=C(O)[C@@H]1CCC(O)=N1.O=C(O)[C@@H]1CCC(O)=N1,no match,no match,0.4444444444444444,0,0,0,CLEAR +KYXDNECMRLFQMZ-UHFFFAOYSA-N,COc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1F,381.82,0.75,0,4,2,COc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1F,no match,no match,0.24,0,0,0,CLEAR +BOVUHBFXPNLTKF-UHFFFAOYSA-N,Cc1nccn1Cc1cc(-c2ccc(F)c(C(F)F)c2)cnn1,318.30,0.74,0,4,2,Cc1nccn1Cc1cc(-c2ccc(F)c(C(F)F)c2)cnn1,no match,no match,0.17391304347826086,0,0,0,CLEAR +IEJSCSAMMLUINT-NRFANRHFSA-N,C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCc2nnn[nH]2)C(=O)O)c(F)c1,532.54,0.22,1,10,2,C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCc2nnn[nH]2)C(=O)O)c(F)c1,no match,no match,0.3076923076923077,0,0,0,CLEAR +JTVPZMFULRWINT-UHFFFAOYSA-N,CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC,328.43,0.78,0,8,3,CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC,no match,no match,0.2727272727272727,0,0,0,CLEAR +QNNBMSGFNQRUEH-PQQSRXGVSA-N,CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl,614.18,0.38,1,10,3,CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2,no match,no match,0.21428571428571427,0,0,0,CLEAR +LYLIIGQPIKTONH-RUZDIDTESA-N,CC(C)(C)n1nnc2c3c(ccc21)C1=CC(=O)CC[C@@]1(CCOc1ccccc1)C3,401.51,0.62,0,4,2,CC(C)(C)n1nnc2c3c(ccc21)C1=CC(=O)CC[C@@]1(CCOc1ccccc1)C3,no match,no match,0.16666666666666666,0,0,0,CLEAR +ZIUDADZJCKGWKR-AREMUKBSSA-N,Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)Cc4cn5cc(C)sc5n4)CC3)C2)ncn1,512.68,0.40,1,4,2,Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)Cc4cn5cc(C)sc5n4)CC3)C2)ncn1,no match,no match,0.1891891891891892,0,0,0,CLEAR +KOHIRBRYDXPAMZ-UHFFFAOYSA-N,OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1,405.44,0.69,0,6,4,OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1,no match,no match,0.1724137931034483,0,0,0,CLEAR +GKHIVNAUVKXIIY-UHFFFAOYSA-N,CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1,452.52,0.33,0,7,4,CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1,no match,no match,0.23529411764705882,0,0,0,CLEAR +DGMKFQYCZXERLX-UHFFFAOYSA-N,CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,334.42,0.69,0,10,4,CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,no match,no match,0.25,0,0,0,CLEAR +IOMMMLWIABWRKL-WUTDNEBXSA-N,Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1,495.03,0.52,0,6,2,Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1,no match,no match,0.22857142857142856,0,0,0,CLEAR +BPLVDYJDAVYLRQ-UHFFFAOYSA-N,COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1,353.43,0.70,0,5,1,COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1,no match,no match,0.2692307692307692,0,0,0,CLEAR +WYWZRNAHINYAEF-UHFFFAOYSA-N,CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1,277.41,0.67,0,8,4,CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1,no match,no match,0.15,0,0,0,CLEAR +XBMIVRRWGCYBTQ-AVRDEDQJSA-N,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1,353.51,0.65,0,8,4,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1,no match,no match,0.11538461538461539,0,0,0,CLEAR +JRWCBEOAFGHNNU-UHFFFAOYSA-N,Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1,377.36,0.48,0,3,1,Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1,no match,no match,0.25,0,0,0,CLEAR +HEKAIDKUDLCBRU-UHFFFAOYSA-N,CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1,399.52,0.45,1,5,2,CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1,no match,no match,0.13793103448275862,0,0,0,CLEAR +ISFHAYSTHMVOJR-UHFFFAOYSA-N,CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12,261.37,0.75,0,1,4,CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12,no match,no match,0.05,0,0,0,CLEAR +YXFNPRHZMOGREC-UHFFFAOYSA-N,Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O,367.45,0.84,0,5,1,Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O,no match,no match,0.2222222222222222,0,0,0,CLEAR 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match,0.20588235294117646,0,0,0,CLEAR +XXEDEGOAYSGNPS-ZOWNYOTGSA-N,CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1.O=P(O)(O)O,548.46,0.75,0,5,2,CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1,no match,no match,0.25,0,0,0,CLEAR +PTVWPYVOOKLBCG-ZDUSSCGKSA-N,OC[C@@H](O)CN1CCN(c2ccccc2)CC1,236.31,0.78,0,4,3,OC[C@@H](O)CN1CCN(c2ccccc2)CC1,no match,no match,0.23529411764705882,0,0,0,CLEAR +JUZYLCPPVHEVSV-LJQANCHMSA-N,COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C,447.89,0.56,0,7,4,COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C,no match,no match,0.1935483870967742,0,0,0,CLEAR +ZSCDBOWYZJWBIY-UHFFFAOYSA-N,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21,294.44,0.84,0,4,4,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21,no match,no match,0.09090909090909091,0,0,0,CLEAR +NBDQGOCGYHMDSJ-NRFPMOEYSA-M,O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Na+],443.45,0.50,0,8,4,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1,no match,no match,0.16129032258064516,0,0,0,CLEAR +DDLIGBOFAVUZHB-UHFFFAOYSA-N,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,325.77,0.65,0,1,4,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,no match,no match,0.13043478260869565,0,0,0,CLEAR +BLTVBQXJFVRPFK-UHFFFAOYSA-N,N#Cc1ccc2[nH]c(O)c(-c3ccc(CN4CCOCC4)cn3)c2c1,334.38,0.77,0,3,1,N#Cc1ccc2[nH]c(O)c(-c3ccc(CN4CCOCC4)cn3)c2c1,no match,no match,0.24,0,0,0,CLEAR +QDLVYMYXOLGZOD-ZMBIFBSDSA-N,Cl.Fc1ccc(-c2cncc(CNC[C@H]3CCc4ccccc4O3)c2)cc1,384.88,0.74,0,5,3,Fc1ccc(-c2cncc(CNC[C@H]3CCc4ccccc4O3)c2)cc1,no match,no match,0.11538461538461539,0,0,0,CLEAR +WEAJZXNPAWBCOA-INIZCTEOSA-N,COc1ccc(C/N=c2\[nH]c(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl,483.96,0.45,0,8,4,COc1ccc(C/N=c2\[nH]c(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl,no match,no match,0.29411764705882354,0,0,0,CLEAR +HKTBYUWLRDZAJK-UHFFFAOYSA-N,Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCCCC1,340.39,0.77,0,2,2,Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCCCC1,no match,no match,0.32,0,0,0,CLEAR +QHJLLDJTVQAFAN-UHFFFAOYSA-M,Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.O.[Na+],336.15,0.86,0,3,4,Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,no match,no match,0.15789473684210525,0,0,0,CLEAR +VLARUOGDXDTHEH-UHFFFAOYSA-L,O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1.[Na+].[Na+],512.33,0.35,0,8,4,O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1,no match,no match,0.3235294117647059,0,0,0,CLEAR +CVKJAXCQPFOAIN-VXGBXAGGSA-N,CC(C)(C)CCC#C[C@@H]1C[C@H]1c1c[nH]cn1,216.33,0.75,0,2,1,CC(C)(C)CCC#C[C@@H]1C[C@H]1c1c[nH]cn1,no match,no match,0.125,0,0,0,CLEAR +NPNUFJAVOOONJE-GFUGXAQUSA-N,C=C1CC/C=C(\C)CC[C@@H]2[C@@H]1CC2(C)C,204.36,0.50,0,0,1,C=C1CC/C=C(\C)CC[C@@H]2[C@@H]1CC2(C)C,no match,no_oxygen_or_nitrogen,0.0,0,0,0,CLEAR +RDJQCOBTKKAQAH-FPOVZHCZSA-N,CCOC(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2,403.91,0.66,0,8,3,CCOC(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2,no match,no match,0.17857142857142858,0,0,0,CLEAR +FNYQZOVOVDSGJH-UHFFFAOYSA-N,Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O.Cl,330.82,0.79,0,2,4,Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O,no match,no match,0.22727272727272727,0,0,0,CLEAR +ACNPUCQQZDAPJH-FMOMHUKBSA-N,Cc1ccc(S(=O)(=O)O)cc1.NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12.O,510.62,0.78,0,3,4,NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12,no match,no match,0.20833333333333334,0,0,0,CLEAR +ZHKNLJLMDFQVHJ-RUZDIDTESA-N,CC[C@@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O,490.56,0.24,1,13,3,CC[C@@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O,no match,no match,0.2222222222222222,0,0,0,CLEAR +SJVQHLPISAIATJ-ZDUSSCGKSA-N,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1,416.87,0.45,0,4,4,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1,no match,no match,0.23333333333333334,0,0,0,CLEAR +BLXXJMDCKKHMKV-UHFFFAOYSA-N,COc1ccc2cc(CCC(C)=O)ccc2c1,228.29,0.80,0,4,4,COc1ccc2cc(CCC(C)=O)ccc2c1,no match,no match,0.11764705882352941,0,0,0,CLEAR +HEVHTYMYEMEBPX-HZPDHXFCSA-N,C[C@@H](N)COc1ccc(-c2cnc3ccc(N[C@H](C)c4cccc(F)c4)nn23)cc1,405.48,0.48,0,7,2,C[C@@H](N)COc1ccc(-c2cnc3ccc(N[C@H](C)c4cccc(F)c4)nn23)cc1,no match,no match,0.2,0,0,0,CLEAR +OFPXSFXSNFPTHF-UHFFFAOYSA-N,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,293.32,0.77,0,5,4,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,no match,no match,0.18181818181818182,0,0,0,CLEAR +PNTNBIHOAPJYDB-UHFFFAOYSA-N,COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1,312.33,0.76,0,5,2,COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1,no match,no match,0.2608695652173913,0,0,0,CLEAR +TUZYXOIXSAXUGO-PZAWKZKUSA-N,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,424.53,0.40,0,10,4,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,no match,no match,0.23333333333333334,0,0,0,CLEAR +LHCBOXPPRUIAQT-UHFFFAOYSA-N,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.Cl,372.94,0.79,0,6,4,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,no match,no match,0.12,0,0,0,CLEAR +YNBSQYGTJLIPJS-UHFFFAOYSA-N,Cl.N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1,442.35,0.65,0,5,1,N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1,no match,no match,0.20689655172413793,0,0,0,CLEAR +YZOQZEXYFLXNKA-UHFFFAOYSA-N,CCc1nc2c(N)nc3ccccc3c2n1CCCCNS(C)(=O)=O,361.47,0.63,0,7,2,CCc1nc2c(N)nc3ccccc3c2n1CCCCNS(C)(=O)=O,no match,no match,0.28,0,0,0,CLEAR +GXDALQBWZGODGZ-UHFFFAOYSA-N,COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,458.58,0.39,1,8,4,COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,no match,no match,0.14705882352941177,0,0,0,CLEAR +ZIIJJOPLRSCQNX-UHFFFAOYSA-N,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21.Cl.Cl,460.81,0.75,0,6,4,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21,no match,no match,0.14814814814814814,0,0,0,CLEAR +UZWDCWONPYILKI-UHFFFAOYSA-N,CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1,506.61,0.38,1,7,4,CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1,no match,no match,0.21621621621621623,0,0,0,CLEAR +IMWZZHHPURKASS-UHFFFAOYSA-N,Cc1cc(C)cc(OCC2CNC(=O)O2)c1,221.26,0.85,0,3,4,Cc1cc(C)cc(OCC2CNC(=O)O2)c1,no match,no match,0.25,0,0,0,CLEAR +YECIFGHRMFEPJK-UHFFFAOYSA-N,CCN(CC)CC(=O)Nc1c(C)cccc1C.Cl.O,288.82,0.85,0,5,4,CCN(CC)CC(=O)Nc1c(C)cccc1C,no match,no match,0.17647058823529413,0,0,0,CLEAR +YTCZZXIRLARSET-VJRSQJMHSA-M,CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)[O-])c3O[C@H]2C[C@H]1O.[Na+],420.48,0.46,0,8,3,CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O,no match,no match,0.1724137931034483,0,0,0,CLEAR +MGCQZNBCJBRZDT-UHFFFAOYSA-N,COc1ccc(OC)c(C(O)CNC(=O)CN)c1.Cl,290.75,0.65,0,6,4,COc1ccc(OC)c(C(O)CNC(=O)CN)c1,no match,no match,0.3333333333333333,0,0,0,CLEAR +TZSZZENYCISATO-WIOPSUGQSA-N,CCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(Cl)cc4-c4ccccc4)C(F)(F)F)nc(N)n3)CC2)CN1,590.05,0.34,2,7,2,CCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(Cl)cc4-c4ccccc4)C(F)(F)F)nc(N)n3)CC2)CN1,no match,no match,0.1951219512195122,0,0,0,CLEAR +UYNVMODNBIQBMV-UHFFFAOYSA-N,CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,325.45,0.88,0,5,4,CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,no match,no match,0.125,0,0,0,CLEAR +YOPFAMROKXHVCQ-UHFFFAOYSA-N,Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1,358.42,0.76,0,5,2,Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1,no match,no match,0.24,0,0,0,CLEAR +ZFSPFXJSEHCTTR-UHFFFAOYSA-N,Cl.OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1,323.91,0.89,0,5,4,OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1,no match,no match,0.09523809523809523,0,0,0,CLEAR +PMXMIIMHBWHSKN-UHFFFAOYSA-N,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O,426.49,0.69,0,4,4,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O,no match,no match,0.22580645161290322,0,0,0,CLEAR +DBGIVFWFUFKIQN-VIFPVBQESA-N,CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1,231.26,0.84,0,4,4,CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1,no match,no match,0.0625,0,0,0,CLEAR +LWHMGALTTIYPJU-UHFFFAOYSA-N,CC(C)CCNc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1.O=P(O)(O)O,464.50,0.81,0,7,1,CC(C)CCNc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1,no match,no match,0.18518518518518517,0,0,0,CLEAR +IHOVFYSQUDPMCN-DBEBIPAYSA-N,O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1,527.62,0.37,2,6,3,O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1,no match,no match,0.1282051282051282,0,0,0,CLEAR +AVPQPGFLVZTJOR-RYUDHWBXSA-N,COc1c(N2C[C@@H](C)C[C@H](N)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12,371.44,0.86,0,4,3,COc1c(N2C[C@@H](C)C[C@H](N)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12,no match,no match,0.25925925925925924,0,0,0,CLEAR +LZFZMUMEGBBDTC-QEJZJMRPSA-N,C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,348.40,0.65,0,8,4,C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,no match,no match,0.28,0,0,0,CLEAR +QLRRJMOBVVGXEJ-XHSDSOJGSA-N,NC(=O)[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCC[C@@H](Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O,529.93,0.51,1,5,1,NC(=O)[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCC[C@@H](Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O,no match,no match,0.25,0,0,0,CLEAR 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+SFUWDBKYNKBXQU-UHFFFAOYSA-N,Cc1ccc(C2Sc3ccccc3N=C3C2=C(O)c2ccccc23)cc1,355.46,0.56,1,1,2,Cc1ccc(C2Sc3ccccc3N=C3C2=C(O)c2ccccc23)cc1,no match,no match,0.07692307692307693,0,0,0,CLEAR +ULNYPYSSPODXCS-UHFFFAOYSA-N,Cn1ncc2cc(-c3cc(CCC(=O)O)cc(N)c3OC3Cc4ccccc4C3)ccc21,427.50,0.45,0,6,2,Cn1ncc2cc(-c3cc(CCC(=O)O)cc(N)c3OC3Cc4ccccc4C3)ccc21,no match,no match,0.1875,0,0,0,CLEAR +KRWMERLEINMZFT-UHFFFAOYSA-N,Nc1nc(OCc2ccccc2)c2nc[nH]c2n1,241.25,0.73,0,3,3,Nc1nc(OCc2ccccc2)c2nc[nH]c2n1,no match,no match,0.3333333333333333,0,0,0,CLEAR +DGHHQBMTXTWTJV-BQAIUKQQSA-N,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl,457.91,0.49,0,3,4,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,no match,no match,0.25806451612903225,0,0,0,CLEAR +DRAFVCKNYNQOKR-GFCCVEGCSA-N,COC(=O)C1(OC(=O)c2cncn2[C@H](C)c2ccccc2)CC1,314.34,0.79,0,5,2,COC(=O)C1(OC(=O)c2cncn2[C@H](C)c2ccccc2)CC1,no match,no match,0.2608695652173913,0,0,0,CLEAR +IPEXHQGMTHOKQV-UHFFFAOYSA-N,O=c1[nH]ccc2cc(OC3CCNCC3)ccc12,244.29,0.84,0,2,2,O=c1[nH]ccc2cc(OC3CCNCC3)ccc12,no match,no match,0.2222222222222222,0,0,0,CLEAR +VXEBMQZDPONDFB-UHFFFAOYSA-N,O=C(Nc1ccc(-c2nn[nH]n2)cc1)c1ccc(-c2nn[nH]n2)cc1,333.32,0.51,0,4,2,O=C(Nc1ccc(-c2nn[nH]n2)cc1)c1ccc(-c2nn[nH]n2)cc1,no match,no match,0.4,0,0,0,CLEAR +CHDPSNLJFOQTRK-LMOVPXPDSA-N,CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1.Cl,343.90,0.62,0,11,4,CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1,no match,no match,0.18181818181818182,0,0,0,CLEAR +BTEYIHUKHHAVAN-KDKWOIFOSA-N,COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.O=C(O)c1ccc(C(=O)O)cc1,796.87,0.84,0,1,4,COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.O=C(O)c1ccc(C(=O)O)cc1,no match,no match,0.2413793103448276,0,0,0,CLEAR +IPVQLZZIHOAWMC-QXKUPLGCSA-N,CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC,368.47,0.64,0,8,4,CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC,no match,no match,0.2692307692307692,0,0,0,CLEAR +VCMGMSHEPQENPE-ZOWNYOTGSA-N,CN[C@]1(c2ccccc2Cl)CCCCC1=O.Cl,274.19,0.86,0,2,4,CN[C@]1(c2ccccc2Cl)CCCCC1=O,no match,no match,0.125,0,0,0,CLEAR +LKAJKIOFIWVMDJ-IYRCEVNGSA-N,C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,328.50,0.75,0,0,4,C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,no match,no match,0.125,0,0,0,CLEAR +WSOHOUHPUOAXIN-UHFFFAOYSA-N,CC(C)n1c(Nc2cccnc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21,443.56,0.46,0,6,3,CC(C)n1c(Nc2cccnc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21,no match,no match,0.2727272727272727,0,0,0,CLEAR +FEDSNBHHWZEYTP-ZFQYHYQMSA-N,CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.O=S(=O)(O)O,680.95,0.84,0,6,4,CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1,no match,no match,0.14285714285714285,0,0,0,CLEAR +STDBAQMTJLUMFW-UHFFFAOYSA-N,CCCCC1(CC)C(=O)NC(=O)NC1=O,212.25,0.68,0,4,4,CCCCC1(CC)C(=O)NC(=O)NC1=O,no match,no match,0.3333333333333333,0,0,0,CLEAR +JGBUBSOKFSVXKS-LBPRGKRZSA-N,COc1ccc2cc([C@H](C)C(=O)OCCS(C)(=O)=O)ccc2c1,336.41,0.76,0,6,2,COc1ccc2cc([C@H](C)C(=O)OCCS(C)(=O)=O)ccc2c1,no match,no match,0.21739130434782608,0,0,0,CLEAR +TUAZNHHHYVBVBR-NHKADLRUSA-N,Cl.N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2,351.88,0.80,0,2,4,N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2,no match,no match,0.21739130434782608,0,0,0,CLEAR +WAOQONBSWFLFPE-TXWZUYSVSA-N,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1O[11CH3],346.24,0.86,0,5,1,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1O[11CH3],no match,no match,0.22727272727272727,0,0,0,CLEAR +YMPALHOKRBVHOJ-UHFFFAOYSA-N,COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1,389.43,0.67,0,7,2,COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1,no match,no match,0.25925925925925924,0,0,0,CLEAR +MNDBXUUTURYVHR-UHFFFAOYSA-N,O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,403.21,0.70,1,7,4,O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,no match,no match,0.19230769230769232,0,0,0,CLEAR +RYXPMWYHEBGTRV-UHFFFAOYSA-N,COc1ccc2[n-]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Na+],367.41,0.77,0,5,3,COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1,no match,no match,0.25,0,0,0,CLEAR +CHBRHODLKOZEPZ-UHFFFAOYSA-N,CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl,318.83,0.83,0,2,4,CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl,no match,no match,0.14285714285714285,0,0,0,CLEAR +PRZXEPJJHQYOGF-GNAZCLTHSA-N,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.O=[N+]([O-])O,271.27,0.70,0,3,4,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,no match,no match,0.26666666666666666,0,0,0,CLEAR +AMZACPWEJDQXGW-UHFFFAOYSA-N,Cc1cccc(C)c1NC(=O)C(C)N.Cl,228.72,0.75,0,2,4,Cc1cccc(C)c1NC(=O)C(C)N,no match,no match,0.21428571428571427,0,0,0,CLEAR +QORQZMBCPRBCAB-UHFFFAOYSA-M,CCC(C)C1(CC)C(=O)[N-]C(=O)NC1=O.[Na+],234.23,0.68,0,3,4,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,no match,no match,0.3333333333333333,0,0,0,CLEAR +FUXVKZWTXQUGMW-FQEVSTJZSA-N,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1,363.37,0.39,0,1,2,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1,no match,no match,0.25925925925925924,0,0,0,CLEAR +YKOCHIUQOBQIAC-YDALLXLXSA-N,CS(=O)(=O)O.C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O,398.46,0.83,0,7,4,C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O,no match,no match,0.18181818181818182,0,0,0,CLEAR +GSNHKUDZZFZSJB-QYOOZWMWSA-N,Cc1nnc(C(C)C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,513.68,0.47,2,8,4,Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,no match,no match,0.16216216216216217,0,0,0,CLEAR +NHUHCSRWZMLRLA-UHFFFAOYSA-N,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,267.31,0.82,0,3,4,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,no match,no match,0.3333333333333333,0,0,0,CLEAR +NCEAPFRHADKEHP-UHFFFAOYSA-N,CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N.Cl,399.92,0.57,0,8,2,CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N,no match,no match,0.18518518518518517,0,0,0,CLEAR +XLMALTXPSGQGBX-PGRDOPGGSA-N,CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C,339.48,0.67,0,8,4,CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C,no match,no match,0.12,0,0,0,CLEAR +ZWAOHEXOSAUJHY-ZIYNGMLESA-N,C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O,246.19,0.55,0,1,3,C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O,no match,no match,0.4117647058823529,0,0,0,CLEAR +YDSDEBIZUNNPOB-UHFFFAOYSA-N,CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)CC1,394.51,0.67,0,7,2,CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)CC1,no match,no match,0.1724137931034483,0,0,0,CLEAR +ZGSZBVAEVPSPFM-FFHNEAJVSA-N,COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.O=C(O)C(O)C(O)C(=O)O,451.47,0.86,0,1,4,COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341,no match,no match,0.18181818181818182,0,0,0,CLEAR +YUXMAKUNSXIEKN-BTJKTKAUSA-N,COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1.O=C(O)/C=C\C(=O)O,650.61,0.37,1,4,2,COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1,no match,no match,0.20512820512820512,0,0,0,CLEAR +OXKRFEWMSWPKKV-GHTZIAJQSA-N,O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1,361.45,0.77,0,4,2,O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1,no match,no match,0.18518518518518517,0,0,0,CLEAR +VWBBRFHSPXRJQD-QNTKWALQSA-L,CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1.[Ca+2],497.53,0.26,1,9,4,CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,no match,no match,0.3939393939393939,0,0,0,CLEAR 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+SRGKFVAASLQVBO-DASCVMRKSA-N,CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O,435.32,0.83,0,5,4,CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1,no match,no match,0.10526315789473684,0,0,0,CLEAR +MKJIEFSOBYUXJB-UHFFFAOYSA-N,COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2,317.43,0.85,0,4,4,COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2,no match,no match,0.17391304347826086,0,0,0,CLEAR +XPIJWUTXQAGSLK-UHFFFAOYSA-N,CNc1ncc(-c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)cc1C,363.42,0.74,0,4,4,CNc1ncc(-c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)cc1C,no match,no match,0.2222222222222222,0,0,0,CLEAR +WNSDDGBLIALDPB-HTZKOJAYSA-N,C1CCN2C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]2C1.O.O.O.O.O.O=S(=O)(O)O,422.54,0.63,0,0,4,C1CCN2C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]2C1,no match,no match,0.11764705882352941,0,0,0,CLEAR +KKKRKRMVJRHDMG-UHFFFAOYSA-N,Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21,388.37,0.74,0,4,1,Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21,no match,no match,0.25,0,0,0,CLEAR +HRRXCXABAPSOCP-UHFFFAOYSA-N,COc1ccnc(C[S+]([O-])c2nc3cc(-n4cccc4)ccc3[nH]2)c1C,366.45,0.59,0,5,3,COc1ccnc(C[S+]([O-])c2nc3cc(-n4cccc4)ccc3[nH]2)c1C,no match,no match,0.23076923076923078,0,0,0,CLEAR +AZOFJHATIPDIER-UHFFFAOYSA-N,Cc1cccc(OC2CCN(Cc3cc(=O)[nH]c(=O)[nH]3)CC2)c1C,329.40,0.90,0,4,1,Cc1cccc(OC2CCN(Cc3cc(=O)[nH]c(=O)[nH]3)CC2)c1C,no match,no match,0.25,0,0,0,CLEAR +UUADYKVKJIMIPA-UHFFFAOYSA-N,Cl.Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21,552.08,0.34,1,5,3,Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21,no match,no match,0.1794871794871795,0,0,0,CLEAR +CBQGYUDMJHNJBX-OALUTQOASA-N,CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1,313.40,0.89,0,6,3,CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1,no match,no match,0.17391304347826086,0,0,0,CLEAR +CQOJHAJWCDJEAT-UHFFFAOYSA-N,CCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)c(C)c2c1,453.56,0.62,0,5,2,CCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)c(C)c2c1,no match,no match,0.21212121212121213,0,0,0,CLEAR +LUALIOATIOESLM-UHFFFAOYSA-N,N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2,365.50,0.89,0,4,4,N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2,no match,no match,0.15384615384615385,0,0,0,CLEAR +VADOZMZXXRBXNY-UHFFFAOYSA-N,CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1,429.53,0.68,0,4,1,CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1,no match,no match,0.25,0,0,0,CLEAR +OVLIDRAJVMUEMC-UHFFFAOYSA-N,Cc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CCOCC3)n2)n1,378.43,0.88,0,4,2,Cc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CCOCC3)n2)n1,no match,no match,0.25925925925925924,0,0,0,CLEAR +POZRVZJJTULAOH-LHZXLZLDSA-N,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C,337.46,0.72,0,0,4,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C,no match,no match,0.12,0,0,0,CLEAR +XPEHHUISIBFLHX-RAIGVLPGSA-N,C[C@@H](O)c1nnc([C@H]2C[C@H](NC(=O)c3cc(-c4ccccc4)no3)C2)o1,354.37,0.72,0,5,2,C[C@@H](O)c1nnc([C@H]2C[C@H](NC(=O)c3cc(-c4ccccc4)no3)C2)o1,no match,no match,0.3076923076923077,0,0,0,CLEAR +ZHIBQGJKHVBLJJ-UHFFFAOYSA-N,NCCc1c[nH]cn1.O=P(O)(O)O.O=P(O)(O)O,307.14,0.56,0,2,4,NCCc1c[nH]cn1,no match,no match,0.375,0,0,0,CLEAR +CMDKPGRTAQVGFQ-RMKNXTFCSA-N,CCOCCOC(=O)/C=C/c1ccc(OC)cc1,250.29,0.42,0,7,4,CCOCCOC(=O)/C=C/c1ccc(OC)cc1,no match,no match,0.2222222222222222,0,0,0,CLEAR +KLWUUPVJTLHYIM-UHFFFAOYSA-N,O=C(C(c1ccccc1)c1ccccc1)N1CCN(CC(O)COc2cccc3ncccc23)CC1,481.60,0.41,0,8,1,O=C(C(c1ccccc1)c1ccccc1)N1CCN(CC(O)COc2cccc3ncccc23)CC1,no match,no match,0.16666666666666666,0,0,0,CLEAR +GZSKEXSLDPEFPT-UHFFFAOYSA-N,COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC1C2,323.82,0.84,0,3,3,COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC1C2,no match,no match,0.22727272727272727,0,0,0,CLEAR +PDMUGYOXRHVNMO-UHFFFAOYSA-N,OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1,372.39,0.50,0,5,1,OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1,no match,no match,0.32142857142857145,0,0,0,CLEAR +ZPFVQKPWGDRLHL-WITOOOCMSA-N,Cl.Cl.Cl.O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1,637.00,0.37,2,6,3,O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1,no match,no match,0.1282051282051282,0,0,0,CLEAR +FCCGJTKEKXUBFZ-UHFFFAOYSA-N,CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1.O=P(O)(O)O,421.37,0.69,0,3,1,CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1,no match,no match,0.16666666666666666,0,0,0,CLEAR +XAYGBKHKBBXDAK-UHFFFAOYSA-N,O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1,450.56,0.62,0,6,3,O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1,no match,no match,0.21875,0,0,0,CLEAR +IBBLRJGOOANPTQ-JKVLGAQCSA-N,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.Cl,474.99,0.58,0,9,4,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O,no match,no match,0.21875,0,0,0,CLEAR +MKUXAQIIEYXACX-UHFFFAOYSA-N,Nc1nc(O)c2ncn(COCCO)c2n1,225.21,0.58,0,4,4,Nc1nc(O)c2ncn(COCCO)c2n1,no match,no match,0.5,0,0,0,CLEAR +BUSXWGRAOZQTEY-SDBXPKJASA-N,C[C@@]1(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCN1C(=O)CN,315.33,0.46,0,7,3,C[C@@]1(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCN1C(=O)CN,no match,no match,0.4090909090909091,0,0,0,CLEAR +PDGKHKMBHVFCMG-UHFFFAOYSA-N,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1,446.56,0.64,0,3,4,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1,no match,no match,0.2727272727272727,0,0,0,CLEAR +AQHHHDLHHXJYJD-UHFFFAOYSA-N,CC(C)NCC(O)COc1cccc2ccccc12,259.35,0.84,0,6,4,CC(C)NCC(O)COc1cccc2ccccc12,no match,no match,0.15789473684210525,0,0,0,CLEAR +JGCMEBMXRHSZKX-UHFFFAOYSA-N,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1,588.28,0.33,1,11,4,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1,no match,no match,0.3125,0,0,0,CLEAR +PPWHTZKZQNXVAE-UHFFFAOYSA-N,CCCCNc1ccc(C(=O)OCCN(C)C)cc1.Cl,300.83,0.58,0,8,4,CCCCNc1ccc(C(=O)OCCN(C)C)cc1,no match,no match,0.21052631578947367,0,0,0,CLEAR +YWGDOWXRIALTES-NRFANRHFSA-N,O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1,388.90,0.73,0,8,4,O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1,no match,no match,0.18518518518518517,0,0,0,CLEAR +MPYACSQFXVMWNO-UHFFFAOYSA-N,CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1,389.46,0.74,0,4,2,CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1,no match,no match,0.2413793103448276,0,0,0,CLEAR +CFBVGSWSOJBYGC-ZYHUDNBSSA-N,N[C@@]1(c2ccccc2Cl)CCC[C@@H](O)C1=O,239.70,0.78,0,1,1,N[C@@]1(c2ccccc2Cl)CCC[C@@H](O)C1=O,no match,no match,0.1875,0,0,0,CLEAR +HPODOLXTMDHLLC-QGZVFWFLSA-N,COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12,518.58,0.47,1,7,1,COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12,no match,no match,0.1891891891891892,0,0,0,CLEAR +AXMZZGKKZDJGAZ-UHFFFAOYSA-N,CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O,369.49,0.81,0,5,1,CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O,no match,no match,0.15384615384615385,0,0,0,CLEAR +QDGZDCVAUDNJFG-FXQIFTODSA-N,C=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H](O)[C@H]1CO,277.28,0.53,0,2,4,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21,no match,no match,0.4,0,0,0,CLEAR +VIQCWEGEHRBLAC-UHFFFAOYSA-N,CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1,520.62,0.30,1,11,3,CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1,no match,no match,0.2702702702702703,0,0,0,CLEAR +BIZKIHUJGMSVFD-MNOVXSKESA-N,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,291.31,0.69,0,4,3,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,no match,no match,0.3333333333333333,0,0,0,CLEAR +LXZMHBHEXAELHH-UHFFFAOYSA-N,COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1,502.57,0.55,1,5,2,COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1,no match,no match,0.24324324324324326,0,0,0,CLEAR +VCRGLZYPNNAVRP-JTQLQIEISA-N,CC1(C)CCC(NC(=O)[C@@H](N)CCC(=O)O)CC1,256.35,0.69,0,5,2,CC1(C)CCC(NC(=O)[C@@H](N)CCC(=O)O)CC1,no match,no match,0.2777777777777778,0,0,0,CLEAR +MCGDSOGUHLTADD-UHFFFAOYSA-N,COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1,475.61,0.30,1,8,3,COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1,no match,no match,0.14705882352941177,0,0,0,CLEAR +XZSMZRXAEFNJCU-UHFFFAOYSA-N,CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,425.60,0.65,0,8,4,CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,no match,no match,0.16666666666666666,0,0,0,CLEAR +PHTUQLWOUWZIMZ-GZTJUZNOSA-N,CN(C)CC/C=C1\c2ccccc2CSc2ccccc21,295.45,0.81,0,3,4,CN(C)CC/C=C1\c2ccccc2CSc2ccccc21,no match,no match,0.047619047619047616,0,0,0,CLEAR +IDCHQQSVJAAUQQ-UHFFFAOYSA-N,CCN(CC)CCc1nc(-c2ccccc2)no1,245.33,0.78,0,6,3,CCN(CC)CCc1nc(-c2ccccc2)no1,no match,no match,0.2222222222222222,0,0,0,CLEAR +WTQYWNWRJNXDEG-RBZJEDDUSA-N,CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H](O)C2,305.37,0.81,0,4,3,CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H](O)C2,no match,no match,0.22727272727272727,0,0,0,CLEAR +FNDDDNOJWPQCBZ-ZDUSSCGKSA-N,CC(=O)NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1,353.42,0.89,0,4,2,CC(=O)NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1,no match,no match,0.25,0,0,0,CLEAR +WHPJOAUPIZDJNX-AGGGUQDCSA-N,C[C@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@@H](C)[C@]1(O)c1ccccc1,470.60,0.70,0,3,2,C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1,no match,no match,0.11764705882352941,0,0,0,CLEAR +OZBDFBJXRJWNAV-UHFFFAOYSA-N,CC(N)C12CC3CC(CC(C3)C1)C2.Cl,215.77,0.66,0,1,4,CC(N)C12CC3CC(CC(C3)C1)C2,no match,no match,0.07692307692307693,0,0,0,CLEAR +KXAAIORSMACJSI-AEFFLSMTSA-N,Cn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)cn1,603.55,0.51,1,6,2,Cn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)cn1,no match,no match,0.21951219512195122,0,0,0,CLEAR +RAHBGWKEPAQNFF-UHFFFAOYSA-N,CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21,373.46,0.63,0,5,3,CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21,no match,no match,0.21428571428571427,0,0,0,CLEAR +PORMUFZNYQJOEI-UHFFFAOYSA-N,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1.O=C(O)CCC(=O)O,413.50,0.84,0,6,4,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1.O=C(O)CCC(=O)O,no match,no match,0.32142857142857145,0,0,0,CLEAR +VNFPBHJOKIVQEB-UHFFFAOYSA-N,Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,344.85,0.45,1,4,4,Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,no match,no match,0.08,0,0,0,CLEAR +ISBHYKVAFKTATD-SNVBAGLBSA-N,CN[C@@H]1CCN(c2cc(NCC3CC3)nc(N)n2)C1,262.36,0.72,0,5,2,CN[C@@H]1CCN(c2cc(NCC3CC3)nc(N)n2)C1,no match,no match,0.3157894736842105,0,0,0,CLEAR +WLLOAUCNUMYOQI-JAGXHNFQSA-N,Cc1cn2c(nc1=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12,240.22,0.62,0,1,2,Cc1cn2c(nc1=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12,no match,no match,0.4117647058823529,0,0,0,CLEAR +QNAZTOHXCZPOSA-UHFFFAOYSA-N,Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1,328.41,0.83,0,6,1,Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1,no match,no match,0.16666666666666666,0,0,0,CLEAR +JUMYIBMBTDDLNG-UHFFFAOYSA-N,COC(=O)C(c1ccccc1)C1CCCCN1.Cl,269.77,0.81,0,3,4,COC(=O)C(c1ccccc1)C1CCCCN1,no match,no match,0.17647058823529413,0,0,0,CLEAR +PXZXYRKDDXKDTK-UHFFFAOYSA-N,c1cnc(NCc2ccc(CNc3ncccn3)cc2)nc1,292.35,0.73,0,6,1,c1cnc(NCc2ccc(CNc3ncccn3)cc2)nc1,no match,no match,0.2727272727272727,0,0,0,CLEAR +JMHYCBFEEFHTMK-IIUXMCBISA-N,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC.Cl,385.93,0.82,0,7,3,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC,no match,no match,0.2,0,0,0,CLEAR +RVEUYBMXVVDLFO-UHFFFAOYSA-N,CC(=O)O.CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1,498.54,0.48,0,3,2,CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1,no match,no match,0.24242424242424243,0,0,0,CLEAR +FEPTXVIRMZIGFY-UHFFFAOYSA-N,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C.OCCNCCO,372.45,0.82,0,3,4,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C.OCCNCCO,no match,no match,0.36,0,0,0,CLEAR +PRXXYMVLYKJITB-IZZDOVSWSA-N,Cn1cc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cn1,447.52,0.35,0,6,2,Cn1cc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cn1,no match,no match,0.25,0,0,0,CLEAR +XXPDBLUZJRXNNZ-UHFFFAOYSA-N,CC(CN1c2ccccc2Sc2ccccc21)N(C)C.Cl,320.89,0.83,0,3,4,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,no match,no match,0.1,0,0,0,CLEAR +MLILORUFDVLTSP-UHFFFAOYSA-N,CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O,302.37,0.89,0,6,2,CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O,no match,no match,0.22727272727272727,0,0,0,CLEAR +PTIFVLOBVCIMKL-UHFFFAOYSA-N,CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12,327.82,0.80,0,3,2,CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12,no match,no match,0.17391304347826086,0,0,0,CLEAR +QGMRQYFBGABWDR-UHFFFAOYSA-M,CCCC(C)C1(CC)C(=O)[N-]C(=O)NC1=O.[Na+],248.26,0.71,0,4,4,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,no match,no match,0.3125,0,0,0,CLEAR +QZXVLRCMAHJVIP-UHFFFAOYSA-N,CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21,437.97,0.60,0,4,1,CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21,no match,no match,0.16129032258064516,0,0,0,CLEAR +ZRJBHWIHUMBLCN-HZRLMBICSA-N,C/C=C1\[C@H]2C=C(C)C[C@@]1(N)c1ccc(=O)[nH]c1C2,242.32,0.68,0,0,2,C/C=C1\[C@H]2C=C(C)C[C@@]1(N)c1ccc(=O)[nH]c1C2,no match,no match,0.16666666666666666,0,0,0,CLEAR +UGVNGSMLNPWNNA-UHFFFAOYSA-N,CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2.Cl,376.95,0.73,0,5,4,CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2,no match,no match,0.125,0,0,0,CLEAR +QWEWGXUTRTXFRF-KBPBESRZSA-N,O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1,366.42,0.82,0,3,3,O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1,no match,no match,0.2692307692307692,0,0,0,CLEAR +HVRWZFQFSQUILC-UHFFFAOYSA-N,COc1ccc(COc2ccc(Cn3c(N)nc4cc(-c5cnn(C)c5)cnc43)cc2OC)cc1,470.53,0.36,0,8,2,COc1ccc(COc2ccc(Cn3c(N)nc4cc(-c5cnn(C)c5)cnc43)cc2OC)cc1,no match,no match,0.2571428571428571,0,0,0,CLEAR +MXNGYQJJYRVGGJ-QFIPXVFZSA-N,CC[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1,366.46,0.49,1,5,2,CC[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1,no match,no match,0.10714285714285714,0,0,0,CLEAR +JCBIVZZPXRZKTI-UHFFFAOYSA-N,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O,433.96,0.73,0,9,4,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12,no match,no match,0.17391304347826086,0,0,0,CLEAR +IBHOLSBDZMIPPT-UHFFFAOYSA-N,CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(CCO)CC5)cc4)c3)c(OCCOC)cc21,587.68,0.22,1,11,2,CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(CCO)CC5)cc4)c3)c(OCCOC)cc21,no match,no match,0.2558139534883721,0,0,0,CLEAR +GXINKQQWHLIBJA-UCIBKFKQSA-N,COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C.O=C(O)/C=C\C(=O)O,649.71,0.55,1,6,3,COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C,no match,no match,0.18421052631578946,0,0,0,CLEAR +QZZUEBNBZAPZLX-QFIPXVFZSA-N,CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2,392.50,0.52,0,6,4,CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2,no match,no match,0.1724137931034483,0,0,0,CLEAR +RYBLECYFLJXEJX-UHFFFAOYSA-N,Cn1cc(-c2cnc3cnn(S(=O)(=O)c4cnc5ccc(-c6cnn(C)c6)cn45)c3c2)cn1,459.50,0.40,1,4,1,Cn1cc(-c2cnc3cnn(S(=O)(=O)c4cnc5ccc(-c6cnn(C)c6)cn45)c3c2)cn1,no match,no match,0.3333333333333333,0,0,0,CLEAR +DRLLEHPFGRESBT-UHFFFAOYSA-N,CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.Cl.Cl,518.94,0.58,0,7,4,CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,no match,no match,0.16666666666666666,0,0,0,CLEAR +GPSZYOIFQZPWEJ-UHFFFAOYSA-N,Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1,368.47,0.73,0,4,1,Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1,no match,no match,0.2692307692307692,0,0,0,CLEAR +SKKDWRIEPIZVOR-UHFFFAOYSA-N,CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21.O=P(O)(O)O,398.83,0.87,0,4,4,CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21,no match,no match,0.09523809523809523,0,0,0,CLEAR +KIHYPELVXPAIDH-HNSNBQBZSA-N,CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1,516.60,0.30,2,9,4,CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1,no match,no match,0.13513513513513514,0,0,0,CLEAR +AFNTWHMDBNQQPX-NHKADLRUSA-N,N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2.O,333.43,0.80,0,2,4,N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2,no match,no match,0.21739130434782608,0,0,0,CLEAR +FSYOHJCDYPCNSD-BOXHHOBZSA-N,C[C@@H](CC(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1)N1CCOCC1.O=C(O)C(O)C(O)C(=O)O,542.63,0.75,0,6,4,C[C@@H](CC(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1)N1CCOCC1,no match,no match,0.13793103448275862,0,0,0,CLEAR +PIBARDGJJAGJAJ-NQIIRXRSSA-N,CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12,580.42,0.27,1,6,3,CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12,no match,no match,0.2631578947368421,0,0,0,CLEAR +JXYWFNAQESKDNC-BTJKTKAUSA-N,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1.O=C(O)/C=C\C(=O)O,401.46,0.78,0,7,4,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,no match,no match,0.19047619047619047,0,0,0,CLEAR +TVPJGGZLZLUPOB-SPIKMXEPSA-N,CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O,657.74,0.65,0,8,4,CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,no match,no match,0.16666666666666666,0,0,0,CLEAR +KLRRGBHZCJLIEL-UHFFFAOYSA-N,CNCc1ccc(C)c(NC(=O)c2ccc(Nc3nc(-c4ccccc4)c4ccccc4n3)cc2)c1,473.58,0.26,1,7,2,CNCc1ccc(C)c(NC(=O)c2ccc(Nc3nc(-c4ccccc4)c4ccccc4n3)cc2)c1,no match,no match,0.16666666666666666,0,0,0,CLEAR +BBTFKAOFCSOZMB-UHFFFAOYSA-N,CNc1nc(-c2cccc(NC(=O)c3ccc(C(=O)OC)cc3)c2)c2cc(OC)c(OC)cc2n1,472.50,0.38,0,7,2,CNc1nc(-c2cccc(NC(=O)c3ccc(C(=O)OC)cc3)c2)c2cc(OC)c(OC)cc2n1,no match,no match,0.2571428571428571,0,0,0,CLEAR +OGHNVEJMJSYVRP-UHFFFAOYSA-N,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,406.48,0.35,0,10,4,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,no match,no match,0.2,0,0,0,CLEAR +FIVSJYGQAIEMOC-ZGNKEGEESA-N,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,500.48,0.52,2,5,4,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,no match,no match,0.11428571428571428,0,0,0,CLEAR +KCEHVJZZIGJAAW-FERBBOLQSA-N,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1.Cl,422.91,0.58,0,7,4,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1,no match,no match,0.25,0,0,0,CLEAR +CBHCDHNUZWWAPP-UHFFFAOYSA-N,CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1,310.47,0.80,0,2,4,CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1,no match,no match,0.09090909090909091,0,0,0,CLEAR +NZHGWWWHIYHZNX-CSKARUKUSA-N,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,327.34,0.80,0,6,3,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,no match,no match,0.25,0,0,0,CLEAR +IIXWYSCJSQVBQM-LLVKDONJSA-N,C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21,406.42,0.61,0,0,4,C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21,no match,no match,0.26666666666666666,0,0,0,CLEAR 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+YNUAEEJQYHYLMS-UHFFFAOYSA-N,O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1,415.37,0.64,0,4,3,O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1,no match,no match,0.2,0,0,0,CLEAR +PHEZJEYUWHETKO-UHFFFAOYSA-N,Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O,375.37,0.49,1,3,2,Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O,no match,no match,0.10714285714285714,0,0,0,CLEAR +NDAUXUAQIAJITI-UHFFFAOYSA-N,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,239.31,0.64,0,4,4,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,no match,no match,0.23529411764705882,0,0,0,CLEAR +OJFSXZCBGQGRNV-UHFFFAOYSA-N,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1,290.79,0.82,0,6,4,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1,no match,no match,0.15,0,0,0,CLEAR +VPSRQEHTHIMDQM-FKLPMGAJSA-N,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O.Cl,460.96,0.60,0,9,4,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O,no match,no match,0.22580645161290322,0,0,0,CLEAR +DQMZLTXERSFNPB-UHFFFAOYSA-N,CCC1(c2ccccc2)C(=O)NCNC1=O,218.26,0.71,0,2,4,CCC1(c2ccccc2)C(=O)NCNC1=O,no match,no match,0.25,0,0,0,CLEAR +AEZBWGMXBKPGFP-KIUAEZIZSA-M,C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12.[Na+],427.34,0.79,0,3,4,C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,no match,no match,0.27586206896551724,0,0,0,CLEAR +KJBLQGHJOCAOJP-UHFFFAOYSA-N,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC.Cl.O,354.28,0.76,0,7,4,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,no match,no match,0.25,0,0,0,CLEAR +FGXWKSZFVQUSTL-UHFFFAOYSA-N,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,425.92,0.51,0,5,4,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,no match,no match,0.23333333333333334,0,0,0,CLEAR +UKJPMZGILXATGT-UHFFFAOYSA-N,Clc1ccc(-c2nn(Cc3ccccc3)c3c2CCNCC3)cc1,337.85,0.78,0,3,2,Clc1ccc(-c2nn(Cc3ccccc3)c3c2CCNCC3)cc1,no match,no match,0.125,0,0,0,CLEAR +ZADWXQMNNVICKB-UHFFFAOYSA-N,CCc1cc2c(c(OCC(F)(F)F)c(C(=O)NC3CCN(C(=O)CO)CC3)n2C)c(=O)n1CC(=O)c1ccccc1,576.57,0.38,1,9,1,CCc1cc2c(c(OCC(F)(F)F)c(C(=O)NC3CCN(C(=O)CO)CC3)n2C)c(=O)n1CC(=O)c1ccccc1,no match,no match,0.24390243902439024,0,0,0,CLEAR +RHCSKNNOAZULRK-UHFFFAOYSA-N,COc1cc(CCN)cc(OC)c1OC,211.26,0.80,0,5,1,COc1cc(CCN)cc(OC)c1OC,no match,no match,0.26666666666666666,0,0,0,CLEAR +JPRXYLQNJJVCMZ-UHFFFAOYSA-N,CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.O=C(O)c1ccccc1,391.48,0.77,0,5,4,CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.O=C(O)c1ccccc1,no match,no match,0.2413793103448276,0,0,0,CLEAR +KPSRODZRAIWAKH-UHFFFAOYSA-N,CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O,289.16,0.86,0,4,4,CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O,no match,no match,0.16666666666666666,0,0,0,CLEAR +FLZZFWBNYJNHMY-VNRZBHCFSA-N,CCN(CC)C(=O)Cc1c(-c2ccc(OCC[18F])cc2)nn2c(C)cc(C)nc12,397.48,0.58,0,8,2,CCN(CC)C(=O)Cc1c(-c2ccc(OCC[18F])cc2)nn2c(C)cc(C)nc12,no match,no match,0.20689655172413793,0,0,0,CLEAR +XDKRVNKVAKCFGW-FOCLMDBBSA-N,O=C(O)C1C/C(=C2/CCN(c3ccccc3)C2=O)c2ccc(Cl)cc2N1,368.82,0.79,0,2,2,O=C(O)C1C/C(=C2/CCN(c3ccccc3)C2=O)c2ccc(Cl)cc2N1,no match,no match,0.19230769230769232,0,0,0,CLEAR +MBKYLPOPYYLTNW-ZDUSSCGKSA-N,CNC(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2,399.38,0.82,0,3,2,CNC(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2,no match,no match,0.27586206896551724,0,0,0,CLEAR +JUSFANSTBFGBAF-IRXDYDNUSA-N,CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1,462.55,0.63,0,4,2,CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1,no match,no match,0.2647058823529412,0,0,0,CLEAR +KJFBVJALEQWJBS-XUXIUFHCSA-N,CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,376.24,0.65,0,4,3,CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,no match,no match,0.2916666666666667,0,0,0,CLEAR +SEKGLVUAECPQQM-NHAYFPRASA-N,O=C(O)[C@H]1O[C@H]2O[C@@H]1C(=O)N(Cc1ccccc1)[C@@H]2Cc1ccccc1,353.37,0.89,0,5,2,O=C(O)[C@H]1O[C@H]2O[C@@H]1C(=O)N(Cc1ccccc1)[C@@H]2Cc1ccccc1,no match,no match,0.23076923076923078,0,0,0,CLEAR +OOUGLTULBSNHNF-UHFFFAOYSA-N,O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1,284.25,0.80,0,3,4,O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1,no match,no match,0.23809523809523808,0,0,0,CLEAR +WIHMBLDNRMIGDW-UHFFFAOYSA-N,Br.CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,405.31,0.84,0,5,4,CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,no match,no match,0.125,0,0,0,CLEAR +DUGOZIWVEXMGBE-UHFFFAOYSA-N,COC(=O)C(c1ccccc1)C1CCCCN1,233.31,0.81,0,3,4,COC(=O)C(c1ccccc1)C1CCCCN1,no match,no match,0.17647058823529413,0,0,0,CLEAR +LECZXZOBEZITCL-UHFFFAOYSA-N,Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2C)c1C,362.45,0.70,1,3,2,Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2C)c1C,no match,no match,0.14814814814814814,0,0,0,CLEAR +BPZSYCZIITTYBL-UHFFFAOYSA-N,COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1,344.41,0.41,0,9,4,COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1,no match,no match,0.24,0,0,0,CLEAR +JFOZKMSJYSPYLN-QHCPKHFHSA-N,CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1,615.49,0.31,1,7,4,CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1,no match,no match,0.21951219512195122,0,0,0,CLEAR +KQDRVXQXKZXMHP-LLVKDONJSA-N,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1,283.39,0.90,0,5,3,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1,no match,no match,0.21052631578947367,0,0,0,CLEAR +MJVGBKJNTFCUJM-UHFFFAOYSA-N,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1,242.27,0.84,0,3,4,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1,no match,no match,0.16666666666666666,0,0,0,CLEAR +KZVOMLRKFJUTLK-UHFFFAOYSA-N,CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1.Cl.O,547.06,0.38,0,7,4,CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1,no match,no match,0.21621621621621623,0,0,0,CLEAR +MQHLMHIZUIDKOO-AYHJJNSGSA-N,CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1,317.52,0.76,0,6,4,CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1,no match,no match,0.08695652173913043,0,0,0,CLEAR +ZQJVHBJDLMIKJK-MHDYBILJSA-N,Cl.N[C@@]1(c2ccccc2Cl)CCC[C@@H](O)C1=O,276.16,0.78,0,1,1,N[C@@]1(c2ccccc2Cl)CCC[C@@H](O)C1=O,no match,no match,0.1875,0,0,0,CLEAR +WJIGGYYSZBWCGC-MRXNPFEDSA-N,NCC[C@@H](O)c1cccc(OCC2CCCCC2)c1,263.38,0.83,0,6,3,NCC[C@@H](O)c1cccc(OCC2CCCCC2)c1,no match,no match,0.15789473684210525,0,0,0,CLEAR +TZRHLKRLEZJVIJ-UHFFFAOYSA-N,CCC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1,370.43,0.74,0,5,4,CCC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1,no match,no match,0.23076923076923078,0,0,0,CLEAR +FTFRZXFNZVCRSK-UHFFFAOYSA-N,CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1,387.85,0.71,0,4,1,CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1,no match,no match,0.25925925925925924,0,0,0,CLEAR +HFNKQEVNSGCOJV-FBXGHSCESA-N,[2H]C1([2H])C([C@@H](CC#N)n2cc(-c3ncnc4[nH]ccc34)cn2)C([2H])([2H])C([2H])([2H])C1([2H])[2H],314.42,0.80,0,4,3,[2H]C1([2H])C([C@@H](CC#N)n2cc(-c3ncnc4[nH]ccc34)cn2)C([2H])([2H])C([2H])([2H])C1([2H])[2H],no match,no match,0.2608695652173913,0,0,0,CLEAR +OIZSVTOIBNSVOS-UHFFFAOYSA-N,Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1,415.34,0.54,1,4,2,Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1,no match,no match,0.18518518518518517,0,0,0,CLEAR +OKJHGOPITGTTIM-DEOSSOPVSA-N,CO[C@@H](Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O,422.48,0.42,0,12,2,CO[C@@H](Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O,no match,no match,0.1935483870967742,0,0,0,CLEAR +SYZGIWXQGIBJGN-UHFFFAOYSA-N,COc1ccc(S(=O)(=O)NCc2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)cc1,459.61,0.60,0,9,2,COc1ccc(S(=O)(=O)NCc2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)cc1,no match,no match,0.21875,0,0,0,CLEAR +ZRIHAIZYIMGOAB-UHFFFAOYSA-N,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,212.25,0.68,0,3,4,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,no match,no match,0.3333333333333333,0,0,0,CLEAR +XUBOMFCQGDBHNK-UHFFFAOYSA-N,COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,375.40,0.85,0,4,4,COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,no match,no match,0.25925925925925924,0,0,0,CLEAR +FIDLLEYNNRGVFR-CTNGQTDRSA-N,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,483.50,0.57,0,1,2,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,no match,no match,0.20588235294117646,0,0,0,CLEAR +PYNXFZCZUAOOQC-UTKZUKDTSA-N,CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O,411.50,0.55,0,11,4,CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O,no match,no match,0.2,0,0,0,CLEAR +IREJFXIHXRZFER-PCBAQXHCSA-N,CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2.O=C(O)/C=C\C(=O)O,508.57,0.52,0,6,4,CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2,no match,no match,0.1724137931034483,0,0,0,CLEAR +GMIZZEXBPRLVIV-SECBINFHSA-N,Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1,376.26,0.71,0,2,2,Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1,no match,no match,0.30434782608695654,0,0,0,CLEAR +GJJFMKBJSRMPLA-DZGCQCFKSA-N,CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN,246.35,0.86,0,5,4,CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN,no match,no match,0.16666666666666666,0,0,0,CLEAR +LDDHMLJTFXJGPI-UHFFFAOYSA-N,CC12CC3CC(C)(C1)CC(N)(C3)C2.Cl,215.77,0.61,0,0,4,CC12CC3CC(C)(C1)CC(N)(C3)C2,no match,no match,0.07692307692307693,0,0,0,CLEAR +DEKZAWRGNGHZKY-UHFFFAOYSA-N,CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)CCCN.Cl,384.95,0.86,0,6,1,CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)CCCN,no match,no match,0.11538461538461539,0,0,0,CLEAR +ANGUXJDGJCHGOG-UHFFFAOYSA-N,Cc1ccc2c(N3CCN(CCc4cccc(N5CCNC5=O)c4)CC3)cccc2n1,415.54,0.69,0,5,2,Cc1ccc2c(N3CCN(CCc4cccc(N5CCNC5=O)c4)CC3)cccc2n1,no match,no match,0.1935483870967742,0,0,0,CLEAR +CYHWMBVXXDIZNZ-KRWDZBQOSA-N,COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21,439.31,0.57,0,4,4,COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21,no match,no match,0.21428571428571427,0,0,0,CLEAR +ZGBAJMQHJDFTQJ-DEOSSOPVSA-N,Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1,576.63,0.29,2,8,2,Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1,no match,no match,0.21428571428571427,0,0,0,CLEAR +FYBXRCFPOTXTJF-UHFFFAOYSA-N,CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2.Cl,328.84,0.77,0,5,4,CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2,no match,no match,0.23809523809523808,0,0,0,CLEAR 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+CTIRHWCPXYGDGF-HDICACEKSA-N,C1CCC2(C1)[C@H]1CN(CC3CC3)C[C@@H]2CN(CC2CC2)C1,288.48,0.78,0,4,3,C1CCC2(C1)[C@H]1CN(CC3CC3)C[C@@H]2CN(CC2CC2)C1,no match,no match,0.09523809523809523,0,0,0,CLEAR +DIEPFYNZGUUVHD-UHFFFAOYSA-N,O=C(O)c1c(O)c(Cc2ccc(Cl)cc2)nc2c3c(ccc12)CCCC3,367.83,0.70,0,3,1,O=C(O)c1c(O)c(Cc2ccc(Cl)cc2)nc2c3c(ccc12)CCCC3,no match,no match,0.15384615384615385,0,0,0,CLEAR +CXEBHWXMQKIKPJ-UHFFFAOYSA-N,CC(C)Nc1ncccn1.O=P(O)(O)O,235.18,0.67,0,2,4,CC(C)Nc1ncccn1,no match,no match,0.3,0,0,0,CLEAR +RGHFKWPGWBFQLN-UHFFFAOYSA-M,CCC1(CC)C(=O)[N-]C(=O)NC1=O.[Na+],206.18,0.60,0,2,4,CCC1(CC)C(=O)NC(=O)NC1=O,no match,no match,0.38461538461538464,0,0,0,CLEAR +GYQYAJJFPNQOOW-UHFFFAOYSA-N,CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1,552.72,0.43,1,9,4,CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1,no match,no match,0.275,0,0,0,CLEAR +SRPXSILJHWNFMK-MEDUHNTESA-N,N[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,292.21,0.79,0,1,3,N[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,no match,no match,0.05263157894736842,0,0,0,CLEAR +GWOFUCIGLDBNKM-UHFFFAOYSA-N,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,372.81,0.58,0,6,4,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,no match,no match,0.23076923076923078,0,0,0,CLEAR +QLMMOGWZCFQAPU-UHFFFAOYSA-N,C#CCN(C)CC1=Cc2ccccc2Oc2ccccc21,275.35,0.79,0,3,2,C#CCN(C)CC1=Cc2ccccc2Oc2ccccc21,no match,no match,0.09523809523809523,0,0,0,CLEAR +CMKKPJNMYLOUCE-UHFFFAOYSA-N,O=C(Cc1ccc(-c2ccc(N3CCOCC3)cc2)cn1)NCc1cccc(F)c1,405.47,0.68,0,6,1,O=C(Cc1ccc(-c2ccc(N3CCOCC3)cc2)cn1)NCc1cccc(F)c1,no match,no match,0.16666666666666666,0,0,0,CLEAR +KBAUFVUYFNWQFM-UHFFFAOYSA-N,CN(C)CCOC(C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O,388.46,0.81,0,6,4,CN(C)CCOC(C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O,no match,no match,0.25,0,0,0,CLEAR +UQGKUQLKSCSZGY-UHFFFAOYSA-N,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,558.60,0.24,2,10,4,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,no match,no match,0.2926829268292683,0,0,0,CLEAR +RJPZIQRLRMWPRF-UHFFFAOYSA-N,CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21.Cl,331.85,0.87,0,3,4,CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21,no match,no match,0.18181818181818182,0,0,0,CLEAR +VGIYMYGMVXPMKV-GWDMYEQXSA-N,[11CH3]OCc1cccnc1N1CCN(C[C@H]2COc3ccccc3O2)CC1,354.44,0.82,0,5,1,[11CH3]OCc1cccnc1N1CCN(C[C@H]2COc3ccccc3O2)CC1,no match,no match,0.23076923076923078,0,0,0,CLEAR +YVUQSNJEYSNKRX-UHFFFAOYSA-N,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,461.56,0.37,1,7,4,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,no match,no match,0.11764705882352941,0,0,0,CLEAR +LZPBLUATTGKZBH-UHFFFAOYSA-L,CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.O.O.[Ca+2],558.64,0.89,0,4,4,CC(C(=O)O)c1cccc(Oc2ccccc2)c1.CC(C(=O)O)c1cccc(Oc2ccccc2)c1,no match,no match,0.16666666666666666,0,0,0,CLEAR +VYLOOGHLKSNNEK-PIIMJCKOSA-N,O=C(O)c1cc(F)c2nc(N3[C@H]4CC[C@@H]3C[C@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1,603.59,0.21,2,8,2,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1,no match,no match,0.19047619047619047,0,0,0,CLEAR +DYNHJHQFHQTFTP-UHFFFAOYSA-N,CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1,443.55,0.50,0,5,3,CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1,no match,no match,0.21212121212121213,0,0,0,CLEAR +WHTVZRBIWZFKQO-UHFFFAOYSA-N,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,319.88,0.76,0,8,4,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,no match,no match,0.13636363636363635,0,0,0,CLEAR +AUAHHJJRFHRVPV-BZDVOYDHSA-N,CC[C@@H](CO)NCCN[C@@H](CC)CO.Cl.Cl,277.24,0.39,0,9,4,CC[C@@H](CO)NCCN[C@@H](CC)CO,no match,no match,0.2857142857142857,0,0,0,CLEAR +ZKLPARSLTMPFCP-OAQYLSRUSA-N,O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,388.90,0.70,0,8,4,O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,no match,no match,0.18518518518518517,0,0,0,CLEAR +OFCJKOOVFDGTLY-QRPNPIFTSA-N,C[C@H](N)Cc1ccccc1.O=C(O)CCCCC(=O)O,281.35,0.65,0,2,4,C[C@H](N)Cc1ccccc1.O=C(O)CCCCC(=O)O,no match,no match,0.25,0,0,0,CLEAR +CAOTVXGYTWCKQE-UHFFFAOYSA-N,O=C(NCc1ccncc1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2,380.92,0.82,0,4,2,O=C(NCc1ccncc1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2,no match,no match,0.1111111111111111,0,0,0,CLEAR +ONDYALNGTUAJDX-UHFFFAOYSA-N,COc1cccc2c1c(O)c(C(=O)N(C)c1ccc(C(F)(F)F)cc1)c(=O)n2C,406.36,0.72,0,3,3,COc1cccc2c1c(O)c(C(=O)N(C)c1ccc(C(F)(F)F)cc1)c(=O)n2C,no match,no match,0.20689655172413793,0,0,0,CLEAR +OJBLXSPBJMGZDN-UHFFFAOYSA-N,Cc1nccn1Cc1cc(-c2ccc(F)c(C(F)F)c2)cnn1.Cl.Cl,391.22,0.74,0,4,2,Cc1nccn1Cc1cc(-c2ccc(F)c(C(F)F)c2)cnn1,no match,no match,0.17391304347826086,0,0,0,CLEAR +SYTBZMRGLBWNTM-UHFFFAOYSA-N,CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,244.26,0.89,0,3,4,CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,no match,no match,0.1111111111111111,0,0,0,CLEAR +ZJKUETLEJYCOBO-UHFFFAOYSA-N,CN(CCO)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1,498.65,0.39,0,7,2,CN(CCO)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1,no match,no match,0.16666666666666666,0,0,0,CLEAR +FASLTMSUPQDLIB-MHZLTWQESA-N,Cc1cc(O[C@@H](CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1,555.64,0.27,2,10,2,Cc1cc(O[C@@H](CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1,no match,no match,0.125,0,0,0,CLEAR +PUXBGTOOZJQSKH-UHFFFAOYSA-N,CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12,273.72,0.74,0,2,4,CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12,no match,no match,0.15789473684210525,0,0,0,CLEAR +YZLZPSJXMWGIFH-BCXQGASESA-N,Cl.Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314,393.91,0.75,0,2,4,Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314,no match,no match,0.19230769230769232,0,0,0,CLEAR +JWBOIMRXGHLCPP-UHFFFAOYSA-N,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,320.05,0.62,1,3,4,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,no match,no_oxygen_or_nitrogen,0.0,0,0,0,CLEAR +TYZROVQLWOKYKF-ZDUSSCGKSA-N,CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,337.35,0.89,0,4,4,CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,no match,no match,0.2916666666666667,0,0,0,CLEAR +PURKAOJPTOLRMP-UHFFFAOYSA-N,CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O,392.50,0.57,1,2,4,CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O,no match,no match,0.1724137931034483,0,0,0,CLEAR +HLQXYDHLDZTWDW-KAWPREARSA-N,COC[C@H]1C[C@@](Cn2cccn2)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1c1nccs1,512.63,0.49,1,8,1,COC[C@H]1C[C@@](Cn2cccn2)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1c1nccs1,no match,no match,0.25,0,0,0,CLEAR +LOUPRKONTZGTKE-LHHVKLHASA-N,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,324.42,0.88,0,4,4,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,no match,no match,0.16666666666666666,0,0,0,CLEAR +NGOGFTYYXHNFQH-UHFFFAOYSA-N,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,291.38,0.90,0,2,3,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,no match,no match,0.25,0,0,0,CLEAR +DREIJXJRTLTGJC-ZLBJMMTISA-N,NC(=O)c1cnc2[nH]ccc2c1N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2,326.40,0.69,0,3,3,NC(=O)c1cnc2[nH]ccc2c1N[C@@H]1[C@@H]2CC3C[C@H]1C[C@@](O)(C3)C2,no match,no match,0.25,0,0,0,CLEAR +BMRFESVZYWRROS-UHFFFAOYSA-N,Nc1c2c(nc3c1CCCC3)CCCC2,202.30,0.70,0,0,3,Nc1c2c(nc3c1CCCC3)CCCC2,no match,no match,0.13333333333333333,0,0,0,CLEAR +ZVYVPGLRVWUPMP-FYSMJZIKSA-N,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3,435.46,0.45,0,1,3,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3,no match,no match,0.21875,0,0,0,CLEAR +SPFVHFBNXPARTR-IDMXKUIJSA-N,CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC.Cl.O,425.75,0.84,0,6,4,CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC,no match,no match,0.22727272727272727,0,0,0,CLEAR +LOMMPXLFBTZENJ-ZACQAIPSSA-N,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@@H]2F,383.35,0.88,0,3,4,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@@H]2F,no match,no match,0.19230769230769232,0,0,0,CLEAR +MVMQESMQSYOVGV-UHFFFAOYSA-N,CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1,292.43,0.82,0,5,4,CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1,no match,no match,0.09090909090909091,0,0,0,CLEAR +BYPMJBXPNZMNQD-PZJWPPBQSA-N,CN1CCN([C@@H]2C[C@@H](c3ccccc3)c3ccc(Cl)cc32)CC1(C)C,354.93,0.75,0,2,3,CN1CCN([C@@H]2C[C@@H](c3ccccc3)c3ccc(Cl)cc32)CC1(C)C,no match,no match,0.08,0,0,0,CLEAR +BMKDZUISNHGIBY-ZETCQYMHSA-N,C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,268.27,0.54,0,3,4,C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,no match,no match,0.42105263157894735,0,0,0,CLEAR +DQKXQSGTHWVTAD-UHFFFAOYSA-N,CCCCOc1ccc(OCCCN2CCOCC2)cc1,293.41,0.66,0,9,4,CCCCOc1ccc(OCCCN2CCOCC2)cc1,no match,no match,0.19047619047619047,0,0,0,CLEAR +YIBOMRUWOWDFLG-ONEGZZNKSA-N,Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1,366.43,0.62,0,5,4,Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1,no match,no match,0.21428571428571427,0,0,0,CLEAR +NMPOSNRHZIWLLL-SSHXOBKSSA-N,CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2C,317.39,0.80,0,4,1,CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2C,no match,no match,0.21739130434782608,0,0,0,CLEAR +VIDRYROWYFWGSY-UHFFFAOYSA-N,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1.Cl,308.83,0.72,0,6,4,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,no match,no match,0.2777777777777778,0,0,0,CLEAR +BTYHAFSDANBVMJ-UHFFFAOYSA-N,Cc1nc2c([nH]1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1-2.Cl,535.05,0.30,1,4,4,Cc1nc2c([nH]1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1-2,no match,no match,0.15789473684210525,0,0,0,CLEAR +VYFLPFGUVGMBEP-UHFFFAOYSA-N,COc1ccc(CN2CCNCC2)c(OC)c1OC.Cl.Cl,339.26,0.86,0,5,4,COc1ccc(CN2CCNCC2)c(OC)c1OC,no match,no match,0.2631578947368421,0,0,0,CLEAR +BUPRVECGWBHCQV-UHFFFAOYSA-N,CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN,411.46,0.69,0,4,2,CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN,no match,no match,0.2,0,0,0,CLEAR +OELFLUMRDSZNSF-BRWVUGGUSA-N,CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1,317.43,0.85,0,6,4,CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1,no match,no match,0.17391304347826086,0,0,0,CLEAR +CAVQBDOACNULDN-NRCOEFLKSA-N,CN[C@@H](C)[C@@H](O)c1ccccc1.CN[C@@H](C)[C@@H](O)c1ccccc1.O=S(=O)(O)O,428.55,0.71,0,3,4,CN[C@@H](C)[C@@H](O)c1ccccc1.CN[C@@H](C)[C@@H](O)c1ccccc1,no match,no match,0.16666666666666666,0,0,0,CLEAR +UNAANXDKBXWMLN-UHFFFAOYSA-N,CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1,279.86,0.75,0,5,4,CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1,no match,no match,0.05263157894736842,0,0,0,CLEAR +YXKTVDFXDRQTKV-HNNXBMFYSA-N,C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1,239.36,0.77,0,5,4,C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1,no match,no match,0.05555555555555555,0,0,0,CLEAR +OUKYUETWWIPKQR-UHFFFAOYSA-N,CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,542.04,0.45,1,8,3,CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,no match,no match,0.2631578947368421,0,0,0,CLEAR +AQOKCDNYWBIDND-FTOWTWDKSA-N,CCNC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1,415.57,0.31,0,12,4,CCNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,no match,no match,0.16666666666666666,0,0,0,CLEAR +PJLVTVAIERNDEQ-BTJKTKAUSA-N,Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1.O=C(O)/C=C\C(=O)O,372.17,0.81,0,1,1,Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1,no match,no match,0.3125,0,0,0,CLEAR +BXSZILNGNMDGSL-UHFFFAOYSA-N,O=C(O)c1ccc(-c2ccc3cc(O)ccc3n2)c(Cl)c1,299.71,0.75,0,2,2,O=C(O)c1ccc(-c2ccc3cc(O)ccc3n2)c(Cl)c1,no match,no match,0.19047619047619047,0,0,0,CLEAR +FQJISUPNMFRIFZ-HXUWFJFHSA-N,CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(CCC(=O)O)cc(F)c1F,447.52,0.49,0,11,2,CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(CCC(=O)O)cc(F)c1F,no match,no match,0.15625,0,0,0,CLEAR +NBGABHGMJVIVBW-QHCPKHFHSA-N,COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1,450.93,0.50,0,4,3,COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1,no match,no match,0.25,0,0,0,CLEAR +KYBOHGVERHWSSV-VNIVIJDLSA-N,CCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)OC,394.55,0.23,0,12,4,CCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)OC,no match,no match,0.17857142857142858,0,0,0,CLEAR +KISZAGQTIXIVAR-VWLOTQADSA-N,O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1,554.49,0.31,2,8,3,O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1,no match,no match,0.10526315789473684,0,0,0,CLEAR +ZCBUQCWBWNUWSU-SFHVURJKSA-N,CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1,468.56,0.46,0,2,3,CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1,no match,no match,0.2,0,0,0,CLEAR +JOHZPMXAZQZXHR-UHFFFAOYSA-N,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,303.32,0.82,0,3,4,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,no match,no match,0.36363636363636365,0,0,0,CLEAR +FSSICIQKZGUEAE-UHFFFAOYSA-N,CN(C)CCN(Cc1ccccc1)c1ccccn1.Cl,291.83,0.79,0,6,4,CN(C)CCN(Cc1ccccc1)c1ccccn1,no match,no match,0.15789473684210525,0,0,0,CLEAR +GUBNMFJOJGDCEL-UHFFFAOYSA-N,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1.Cl,345.96,0.65,0,7,4,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1,no match,no match,0.13636363636363635,0,0,0,CLEAR +GETAAWDSFUCLBS-UHFFFAOYSA-N,Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1,263.28,0.53,0,1,4,Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1,no match,no match,0.15,0,0,0,CLEAR +MSTNYGQPCMXVAQ-NEPJUHHUSA-N,Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,445.44,0.25,1,9,3,Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,no match,no match,0.40625,0,0,0,CLEAR +YALKQBRWLMDVSA-UHFFFAOYSA-N,O=C(Nc1ccccc1)c1cc(Br)cc(Br)c1O,371.03,0.83,0,2,4,O=C(Nc1ccccc1)c1cc(Br)cc(Br)c1O,no match,no match,0.16666666666666666,0,0,0,CLEAR +ZZHLYYDVIOPZBE-UHFFFAOYSA-N,CC(CN(C)C)CN1c2ccccc2Sc2ccccc21,298.45,0.82,0,4,4,CC(CN(C)C)CN1c2ccccc2Sc2ccccc21,no match,no match,0.09523809523809523,0,0,0,CLEAR +XIQVNETUBQGFHX-UHFFFAOYSA-N,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,357.49,0.60,0,7,4,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,no match,no match,0.15384615384615385,0,0,0,CLEAR +NSQSAUGJQHDYNO-UHFFFAOYSA-N,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,572.75,0.39,1,9,4,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,no match,no match,0.19047619047619047,0,0,0,CLEAR +BJVVMKUXKQHWJK-UHFFFAOYSA-N,C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O,224.26,0.55,0,4,4,C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O,no match,no match,0.3125,0,0,0,CLEAR +IWYJYHUNXVAVAA-OAHLLOKOSA-N,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O,357.39,0.86,0,3,3,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O,no match,no match,0.2692307692307692,0,0,0,CLEAR +UXNXMBYCBRBRFD-UHFFFAOYSA-N,N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1,562.57,0.23,2,9,4,N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1,no match,no match,0.17073170731707318,0,0,0,CLEAR +NSMXQKNUPPXBRG-WHPHVCHMSA-N,[2H]C([2H])([2H])[C@H](O)C([2H])([2H])CCCn1c(=O)c2c(ncn2C)n(C)c1=O,285.36,0.78,0,5,2,[2H]C([2H])([2H])[C@H](O)C([2H])([2H])CCCn1c(=O)c2c(ncn2C)n(C)c1=O,no match,no match,0.35,0,0,0,CLEAR +MPAZKXHCZWDZDY-FFNUKLMVSA-L,O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Mg+2],865.22,0.50,0,8,4,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1,no match,no match,0.16129032258064516,0,0,0,CLEAR +LEBVLXFERQHONN-UHFFFAOYSA-N,CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C,288.44,0.89,0,5,4,CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C,no match,no match,0.14285714285714285,0,0,0,CLEAR +SNFYYXUGUBUECJ-UHFFFAOYSA-N,CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1,377.52,0.45,1,7,2,CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1,no match,no match,0.18518518518518517,0,0,0,CLEAR +VQSZIPCGAGVRRP-UHFFFAOYSA-N,CC(C)n1c(=O)n(C)c2cnc3cc(F)c(-c4ccc(OCCCN5CCCCC5)nc4)cc3c21,477.58,0.35,0,7,1,CC(C)n1c(=O)n(C)c2cnc3cc(F)c(-c4ccc(OCCCN5CCCCC5)nc4)cc3c21,no match,no match,0.2,0,0,0,CLEAR +SGEUNORSOZVTOL-CABZTGNLSA-N,C[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)F)nc1-2)C(N)=O,407.38,0.78,0,5,2,C[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)F)nc1-2)C(N)=O,no match,no match,0.3103448275862069,0,0,0,CLEAR +RSQGZEAXODVTOL-UHFFFAOYSA-N,C#Cc1cnc2nc(O)n(C(CC)CC)c2n1,230.27,0.82,0,3,3,C#Cc1cnc2nc(O)n(C(CC)CC)c2n1,no match,no match,0.29411764705882354,0,0,0,CLEAR +RZCJLMTXBMNRAD-UHFFFAOYSA-N,Br.CC(N)Cc1ccc(O)cc1,232.12,0.67,0,2,4,CC(N)Cc1ccc(O)cc1,no match,no match,0.18181818181818182,0,0,0,CLEAR +MTKNGOHFNXIVOS-UHFFFAOYSA-N,Cl.Clc1ccccc1CN1CCc2sccc2C1,300.25,0.79,0,2,4,Clc1ccccc1CN1CCc2sccc2C1,no match,no match,0.058823529411764705,0,0,0,CLEAR +KXEBLAPZMOQCKO-UHFFFAOYSA-N,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.Cl,387.81,0.88,0,3,4,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21,no match,no match,0.24,0,0,0,CLEAR +XFVRBYKKGGDPAJ-UHFFFAOYSA-N,O=C(c1ccc2nonc2c1)N1CCCCC1,231.25,0.75,0,1,2,O=C(c1ccc2nonc2c1)N1CCCCC1,no match,no match,0.29411764705882354,0,0,0,CLEAR +ZPJGUEPHFXPAQF-UHFFFAOYSA-N,c1ccc(-c2cc(-c3ccncc3)c(N3CCN(c4ncccn4)CC3)nn2)cc1,395.47,0.52,0,4,1,c1ccc(-c2cc(-c3ccncc3)c(N3CCN(c4ncccn4)CC3)nn2)cc1,no match,no match,0.23333333333333334,0,0,0,CLEAR +IBAQFPQHRJAVAV-ULAWRXDQSA-N,OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,207.23,0.33,0,3,4,OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,no match,no match,0.42857142857142855,0,0,0,CLEAR +BCGJBQBWUGVESK-KCTCKCTRSA-N,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl,337.80,0.74,0,0,4,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,no match,no match,0.22727272727272727,0,0,0,CLEAR +AGBSXNCBIWWLHD-FQEVSTJZSA-N,COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1,555.42,0.34,1,6,2,COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1,no match,no match,0.2631578947368421,0,0,0,CLEAR +MIJFNYMSCFYZNY-UHFFFAOYSA-N,CCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc2c(CCC)cn(CC)c2c(=O)[nH]1,531.68,0.39,1,11,1,CCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc2c(CCC)cn(CC)c2c(=O)[nH]1,no match,no match,0.2702702702702703,0,0,0,CLEAR +KTUFKADDDORSSI-UHFFFAOYSA-N,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1.Cl,372.89,0.57,0,10,4,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1,no match,no match,0.25,0,0,0,CLEAR +DMJHZVARRXJSEG-UHFFFAOYSA-N,Nc1ccc(C#Cc2cnn3c(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)cn1,447.34,0.34,0,1,2,Nc1ccc(C#Cc2cnn3c(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)cn1,no match,no match,0.15625,0,0,0,CLEAR +LLEUXCDZPQOJMY-AAEUAGOBSA-N,N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,333.34,0.47,0,8,3,N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,no match,no match,0.3333333333333333,0,0,0,CLEAR +FLBKPDIBGNWXMT-NIQZGXKPSA-N,CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1,482.51,0.21,1,8,1,CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1,no match,no match,0.4,0,0,0,CLEAR +SZBGQDXLNMELTB-UHFFFAOYSA-N,CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1,512.51,0.36,1,4,2,CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1,no match,no match,0.1891891891891892,0,0,0,CLEAR +DSFNLJXHXBIKDS-UHFFFAOYSA-N,O=C(NCc1ccc(Oc2ccccc2)cc1)c1nc(-c2cc(Br)c(O)c(Br)c2)no1,545.19,0.32,2,6,2,O=C(NCc1ccc(Oc2ccccc2)cc1)c1nc(-c2cc(Br)c(O)c(Br)c2)no1,no match,no match,0.22580645161290322,0,0,0,CLEAR +LUUMLYXKTPBTQR-UHFFFAOYSA-N,Cc1cnc(C(=O)c2ncnc3[nH]ccc23)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1,495.87,0.40,0,5,2,Cc1cnc(C(=O)c2ncnc3[nH]ccc23)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1,no match,no match,0.24242424242424243,0,0,0,CLEAR +SKYSRIRYMSLOIN-UHFFFAOYSA-N,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,291.39,0.82,0,6,4,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,no match,no match,0.19047619047619047,0,0,0,CLEAR +CKVYPTIWERNFSU-UHFFFAOYSA-N,CC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C2CCC(O)CC2)CC1,441.59,0.64,1,5,1,CC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C2CCC(O)CC2)CC1,no match,no match,0.16129032258064516,0,0,0,CLEAR +PAQUKACYLLABHB-UHFFFAOYSA-N,CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1.Cl,340.29,0.79,0,6,4,CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1,no match,no match,0.09523809523809523,0,0,0,CLEAR +RCHQNUQAHJNRBY-UHFFFAOYSA-N,CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1.Cl,546.96,0.42,1,8,2,CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1,no match,no match,0.3142857142857143,0,0,0,CLEAR +QZDCYUCETTWCMO-CDFKWJNJSA-N,c1ccc(-c2nnc(O[C@@H]3C4CC5C[C@H]3CN(C5)C4)s2)cc1,313.43,0.87,0,3,2,c1ccc(-c2nnc(O[C@@H]3C4CC5C[C@H]3CN(C5)C4)s2)cc1,no match,no match,0.18181818181818182,0,0,0,CLEAR +PVLJETXTTWAYEW-UHFFFAOYSA-N,CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1,432.50,0.52,0,5,4,CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1,no match,no match,0.21875,0,0,0,CLEAR +FSVJFNAIGNNGKK-UHFFFAOYSA-N,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,312.41,0.80,0,1,4,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,no match,no match,0.17391304347826086,0,0,0,CLEAR +ANMATWQYLIFGOK-UHFFFAOYSA-N,CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1,374.37,0.64,0,6,3,CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1,no match,no match,0.3076923076923077,0,0,0,CLEAR +UIWZIDIJCUEOMT-PKNBQFBNSA-N,C#CCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,351.36,0.59,0,7,2,C#CCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,no match,no match,0.23076923076923078,0,0,0,CLEAR +BRIPGNJWPCKDQZ-WXXKFALUSA-N,COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)/C=C/C(=O)O,650.81,0.71,0,9,4,COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1,no match,no match,0.21052631578947367,0,0,0,CLEAR +QLLGKCJUPWYJON-HLTSFMKQSA-N,Nc1ccn([C@@H]2C(F)=C(CO)[C@@H](O)[C@H]2O)c(=O)n1,257.22,0.50,0,2,1,Nc1ccn([C@@H]2C(F)=C(CO)[C@@H](O)[C@H]2O)c(=O)n1,no match,no match,0.3888888888888889,0,0,0,CLEAR +KPHWPUGNDIVLNH-UHFFFAOYSA-M,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+],318.14,0.88,0,4,4,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,no match,no match,0.15789473684210525,0,0,0,CLEAR +PYGWGZALEOIKDF-UHFFFAOYSA-N,Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br,435.29,0.61,0,4,4,Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br,no match,no match,0.25,0,0,0,CLEAR +PGZUMBJQJWIWGJ-ONAKXNSWSA-N,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1.O=P(O)(O)O,410.40,0.69,0,7,4,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1,no match,no match,0.2727272727272727,0,0,0,CLEAR +UHWVSEOVJBQKBE-UHFFFAOYSA-N,COc1ccc(CN2CCNCC2)c(OC)c1OC,266.34,0.86,0,5,4,COc1ccc(CN2CCNCC2)c(OC)c1OC,no match,no match,0.2631578947368421,0,0,0,CLEAR +CWEFDWIKLABKBX-UHFFFAOYSA-N,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)cc1,542.53,0.29,2,8,2,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)cc1,no match,no match,0.18421052631578946,0,0,0,CLEAR +XHWRWCSCBDLOLM-UHFFFAOYSA-N,Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1,284.34,0.75,0,2,3,Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1,no match,no match,0.25,0,0,0,CLEAR +OKFDRAHPFKMAJH-UHFFFAOYSA-N,CS(=O)(=O)Nc1ccc2oc3c(OC(F)F)ccc(C(=O)Nc4c(Cl)cncc4Cl)c3c2c1,516.31,0.35,2,6,2,CS(=O)(=O)Nc1ccc2oc3c(OC(F)F)ccc(C(=O)Nc4c(Cl)cncc4Cl)c3c2c1,no match,no match,0.24242424242424243,0,0,0,CLEAR +SNFVHLQYHFQOEP-UHFFFAOYSA-N,Cc1c(-c2[nH]c3ccc(C4CCN(CC(N)=O)CC4)cc3c2C(C)C)cn2ncnc2c1C,444.58,0.48,0,5,2,Cc1c(-c2[nH]c3ccc(C4CCN(CC(N)=O)CC4)cc3c2C(C)C)cn2ncnc2c1C,no match,no match,0.21212121212121213,0,0,0,CLEAR +OJIIZIWOLTYOBS-UHFFFAOYSA-N,COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1.Cl,388.94,0.84,0,6,4,COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1,no match,no match,0.15384615384615385,0,0,0,CLEAR +NZKANSJXJCILHS-UHFFFAOYSA-N,Cl.O.O.O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1,438.93,0.76,0,5,1,O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1,no match,no match,0.14814814814814814,0,0,0,CLEAR +CVASBKDYSQKLSO-UHFFFAOYSA-N,Cc1ccc(Sc2ccccc2C2CCNCC2)cc1,283.44,0.88,0,3,2,Cc1ccc(Sc2ccccc2C2CCNCC2)cc1,no match,no match,0.05,0,0,0,CLEAR +OBSYBRPAKCASQB-AGQYDFLVSA-N,COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C,432.47,0.53,0,3,1,COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C,no match,no match,0.25806451612903225,0,0,0,CLEAR +IAOZJIPTCAWIRG-QWRGUYRKSA-N,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O,294.31,0.59,0,7,3,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O,no match,no match,0.3333333333333333,0,0,0,CLEAR +UNRCMCRRFYFGFX-TYPNBTCFSA-N,CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O,336.40,0.64,0,2,3,CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O,no match,no match,0.24,0,0,0,CLEAR +SLRCCWJSBJZJBV-TUVASFSCSA-N,C1CCN2C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]2C1,234.39,0.63,0,0,4,C1CCN2C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]2C1,no match,no match,0.11764705882352941,0,0,0,CLEAR +UWXSAYUXVSFDBQ-CYBMUJFWSA-N,C[C@@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1,466.95,0.40,1,6,2,C[C@@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1,no match,no match,0.25,0,0,0,CLEAR +ZXOCGDDVNPDRIW-NHFZGCSJSA-N,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.O,404.46,0.63,0,4,3,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,no match,no match,0.21428571428571427,0,0,0,CLEAR +MWUFVYLAWAXDHQ-HMNLTAHHSA-N,CCNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O,389.45,0.57,0,2,2,CCNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O,no match,no match,0.25,0,0,0,CLEAR +RPUBHMMISKEXSR-MLCLTIQSSA-N,CN1CCN2c3ncccc3Cc3ccccc3[C@H]2C1.O=C(O)/C=C\C(=O)O,381.43,0.73,0,0,3,CN1CCN2c3ncccc3Cc3ccccc3[C@H]2C1,no match,no match,0.15,0,0,0,CLEAR +RQVKVJIRFKVPBF-VWLOTQADSA-N,Cn1c(NC[C@@H](N)Cc2ccccc2)nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c1=O,461.57,0.37,0,7,1,Cn1c(NC[C@@H](N)Cc2ccccc2)nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c1=O,no match,no match,0.17142857142857143,0,0,0,CLEAR +BTCRKOKVYTVOLU-SJSRKZJXSA-N,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,464.94,0.42,0,9,3,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,no match,no match,0.21875,0,0,0,CLEAR +WCYDLROFMZJJLE-RTMHEQJQSA-N,CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1.Cc1ccc(S(=O)(=O)O)cc1,742.85,0.35,1,6,4,CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1,no match,no match,0.23809523809523808,0,0,0,CLEAR +WWNUCVSRRUDYPP-UHFFFAOYSA-N,CCOc1ccc2nc(SCCN3CCOCC3)[nH]c2c1,307.42,0.83,0,6,3,CCOc1ccc2nc(SCCN3CCOCC3)[nH]c2c1,no match,no match,0.23809523809523808,0,0,0,CLEAR +KXSUAWAUCNFBQJ-UHFFFAOYSA-N,CCC1(c2c[nH]cn2)Cc2ccc(F)cc2C1,230.29,0.84,0,2,2,CCC1(c2c[nH]cn2)Cc2ccc(F)cc2C1,no match,no match,0.11764705882352941,0,0,0,CLEAR +YLXDSYKOBKBWJQ-LBPRGKRZSA-N,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3,259.35,0.90,0,4,4,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3,no match,no match,0.15789473684210525,0,0,0,CLEAR +IVHBBMHQKZBJEU-UHFFFAOYSA-N,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1.Cl,379.93,0.67,0,10,4,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,no match,no match,0.2,0,0,0,CLEAR +GXYZREDEYDFJPT-ZMBIFBSDSA-N,C[C@H](CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1.Cl,520.03,0.53,0,6,3,C[C@H](CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1,no match,no match,0.2222222222222222,0,0,0,CLEAR +DRLCSJFKKILATL-YWCVFVGNSA-N,CC(C)[C@@H](CS(=O)(=O)C(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,568.56,0.38,2,9,2,CC(C)[C@@H](CS(=O)(=O)C(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,no match,no match,0.16216216216216217,0,0,0,CLEAR +PKZXLMVXBZICTF-UHFFFAOYSA-N,Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1,393.87,0.84,0,5,2,Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1,no match,no match,0.14814814814814814,0,0,0,CLEAR +RFRXIWQYSOIBDI-UHFFFAOYSA-N,CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1,266.30,0.73,0,3,4,CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1,no match,no match,0.15,0,0,0,CLEAR +CUIHSIWYWATEQL-UHFFFAOYSA-N,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,437.53,0.49,0,5,4,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,no match,no match,0.2903225806451613,0,0,0,CLEAR +BFZKMNSQCNVFGM-UCEYFQQTSA-N,C=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O,543.73,0.30,2,3,2,C=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O,no match,no match,0.18421052631578946,0,0,0,CLEAR +XPOQHMRABVBWPR-ZDUSSCGKSA-N,O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1,315.68,0.73,0,0,4,O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1,no match,no match,0.14285714285714285,0,0,0,CLEAR +XCKKIKBIPZJUET-VYKNHSEDSA-N,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.Cl,321.80,0.70,0,0,4,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,no match,no match,0.19047619047619047,0,0,0,CLEAR +VDUWPHTZYNWKRN-UHFFFAOYSA-N,CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,262.22,0.86,0,2,4,CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,no match,no match,0.3684210526315789,0,0,0,CLEAR +KJUHIXIWKSVBKB-UHFFFAOYSA-N,Cc1ccccc1-n1c(C)nc2ccccc2c1=O.Cl,286.76,0.67,0,1,4,Cc1ccccc1-n1c(C)nc2ccccc2c1=O,no match,no match,0.15789473684210525,0,0,0,CLEAR +YEJAJYAHJQIWNU-UHFFFAOYSA-N,CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1.Cl,418.37,0.68,0,3,4,CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1,no match,no match,0.14814814814814814,0,0,0,CLEAR +HAWSQZCWOQZXHI-FQEVSTJZSA-N,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1,364.36,0.50,0,1,3,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1,no match,no match,0.25925925925925924,0,0,0,CLEAR +OCKGFTQIICXDQW-ZEQRLZLVSA-N,Cc1c([C@@H](O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ccc2c1COC2=O,466.53,0.62,0,6,1,Cc1c([C@@H](O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ccc2c1COC2=O,no match,no match,0.23529411764705882,0,0,0,CLEAR +BODYFEUFKHPRCK-ZCZMVWJSSA-N,CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4[C@@]5(C)COC[C@@]4(C[C@@H](n4ncnc4-c4ccncc4)[C@@H]5OC[C@](C)(N)C(C)(C)C)C3=CC[C@@]2(C)[C@@H]1C(=O)O,730.05,0.26,2,8,4,CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)(C)C)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O,no match,no match,0.16981132075471697,0,0,0,CLEAR +YLCXGBZIZBEVPZ-UHFFFAOYSA-N,CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21,270.76,0.77,0,1,4,CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21,no match,no match,0.10526315789473684,0,0,0,CLEAR +FWIVDMJALNEADT-SFTDATJTSA-N,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,525.57,0.47,1,9,3,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,no match,no match,0.16666666666666666,0,0,0,CLEAR +XCPPIJCBCWUBNT-UHFFFAOYSA-N,N#CC(c1ccnc(OCc2ccc(CN3CCOCC3)cc2)n1)c1nc2ccccc2s1,457.56,0.41,0,7,2,N#CC(c1ccnc(OCc2ccc(CN3CCOCC3)cc2)n1)c1nc2ccccc2s1,no match,no match,0.21212121212121213,0,0,0,CLEAR +SECKRCOLJRRGGV-UHFFFAOYSA-N,CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12,488.61,0.52,0,8,4,CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12,no match,no match,0.29411764705882354,0,0,0,CLEAR +ZIODNPFQZIHCOE-UHFFFAOYSA-N,Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1.Cl,361.92,0.86,0,4,4,Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1,no match,no match,0.20833333333333334,0,0,0,CLEAR +LHAPOGAFBLSJJQ-GUTACTQSSA-N,CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12.Cc1ccc(S(=O)(=O)O)cc1,565.71,0.72,0,5,4,CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12,no match,no match,0.13793103448275862,0,0,0,CLEAR +CPZBLNMUGSZIPR-NVXWUHKLSA-N,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2,296.41,0.80,0,1,4,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2,no match,no match,0.13636363636363635,0,0,0,CLEAR +MFDFERRIHVXMIY-UHFFFAOYSA-N,CCN(CC)CCOC(=O)c1ccc(N)cc1,236.31,0.60,0,6,4,CCN(CC)CCOC(=O)c1ccc(N)cc1,no match,no match,0.23529411764705882,0,0,0,CLEAR +APVQOOKHDZVJEX-LSBIWMFESA-N,CCCN[C@@H]1CCc2nc(N)sc2C1.Cl.Cl.O,302.27,0.80,0,3,2,CCCN[C@@H]1CCc2nc(N)sc2C1,no match,no match,0.21428571428571427,0,0,0,CLEAR +AMEXZRFCGITZNZ-HZQSTTLBSA-N,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O=S(=O)(O)O.O=S(=O)(O)O,520.58,0.88,0,4,4,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,no match,no match,0.16666666666666666,0,0,0,CLEAR +OWQUZNMMYNAXSL-UHFFFAOYSA-N,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1,281.40,0.84,0,4,4,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1,no match,no match,0.09523809523809523,0,0,0,CLEAR +PYZRQGJRPPTADH-UHFFFAOYSA-N,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,256.10,0.81,0,1,4,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,no match,no match,0.3125,0,0,0,CLEAR +LSYANGLAZUZYFX-UHFFFAOYSA-N,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1,425.41,0.65,0,6,2,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1,no match,no match,0.1935483870967742,0,0,0,CLEAR +KFNNPQDSPLWLCX-UHFFFAOYSA-N,CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.Cl.O,334.33,0.75,0,5,4,CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1,no match,no match,0.05263157894736842,0,0,0,CLEAR +WSFKMLQSYRCAQE-UHFFFAOYSA-N,O=C(O)CCn1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1,352.23,0.84,0,4,2,O=C(O)CCn1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1,no match,no match,0.16666666666666666,0,0,0,CLEAR +OLAHOMJCDNXHFI-UHFFFAOYSA-N,COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1,446.56,0.41,0,9,4,COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1,no match,no match,0.24242424242424243,0,0,0,CLEAR +WBCWFMFZMRFRLT-UHFFFAOYSA-N,Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1,323.91,0.89,0,5,4,OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1,no match,no match,0.09523809523809523,0,0,0,CLEAR +OJZYRQPMEIEQFC-UAWLTFRCSA-N,CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O,380.53,0.26,0,13,3,CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O,no match,no match,0.18518518518518517,0,0,0,CLEAR +HYPPXZBJBPSRLK-UHFFFAOYSA-N,CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1,452.60,0.42,1,8,4,CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1,no match,no match,0.11764705882352941,0,0,0,CLEAR +QWNDOCKIKKQJNN-UHFFFAOYSA-N,NC(=O)c1ccc(Oc2ccc(CNCCC3CCOCC3)cc2F)nc1,373.43,0.69,0,8,2,NC(=O)c1ccc(Oc2ccc(CNCCC3CCOCC3)cc2F)nc1,no match,no match,0.2222222222222222,0,0,0,CLEAR +GKCBAIGFKIBETG-UHFFFAOYSA-N,CCCCNc1ccc(C(=O)OCCN(C)C)cc1,264.37,0.58,0,8,4,CCCCNc1ccc(C(=O)OCCN(C)C)cc1,no match,no match,0.21052631578947367,0,0,0,CLEAR +UNFHDRVFEQPUEL-DENIHFKCSA-N,Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)O,514.04,0.28,2,11,2,Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)O,no match,no match,0.1388888888888889,0,0,0,CLEAR +VWPOSFSPZNDTMJ-UCWKZMIHSA-N,CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2,309.41,0.64,0,5,4,CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2,no match,no match,0.22727272727272727,0,0,0,CLEAR +PSIFNNKUMBGKDQ-UHFFFAOYSA-N,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,422.92,0.44,0,8,4,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,no match,no match,0.23333333333333334,0,0,0,CLEAR +WNTYBHLDCKXEOT-UHFFFAOYSA-N,CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,411.57,0.70,0,7,4,CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,no match,no match,0.1724137931034483,0,0,0,CLEAR +AFNHHLILYQEHKK-BDAKNGLRSA-N,O=c1[nH]cnc2c(CN3C[C@H](O)[C@@H](CO)C3)c[nH]c12,264.29,0.57,0,3,2,O=c1[nH]cnc2c(CN3C[C@H](CO)[C@@H](O)C3)c[nH]c12,no match,no match,0.3684210526315789,0,0,0,CLEAR +OAVGBZOFDPFGPJ-UHFFFAOYSA-N,CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1,438.49,0.48,0,3,2,CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1,no match,no match,0.24242424242424243,0,0,0,CLEAR +HTJGLYIJVSDQAE-VWNXEWBOSA-N,CCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O,259.30,0.56,0,3,2,CCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O,no match,no match,0.3333333333333333,0,0,0,CLEAR +NKQHBJNRBKHUQR-UHFFFAOYSA-N,Cc1nn(-c2ncccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12,480.97,0.60,0,4,2,Cc1nn(-c2ncccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12,no match,no match,0.1875,0,0,0,CLEAR +COTYYZPYDJKKIS-UHFFFAOYSA-N,O=C(O)c1nc2ccccc2n(C2C[C@@H]3CCC[C@@H](C2)N3C2C[C@H]3CCC[C@H](C2)C3)c1=O,435.57,0.76,0,3,2,O=C(O)c1nc2ccccc2n(C2C[C@@H]3CCC[C@@H](C2)N3C2C[C@H]3CCC[C@H](C2)C3)c1=O,no match,no match,0.1875,0,0,0,CLEAR +VEPOHXYIFQMVHW-XOZOLZJESA-N,C[C@H]1[C@H](c2ccccc2)OCCN1C.O=C(O)C(O)C(O)C(=O)O,341.36,0.67,0,1,4,C[C@H]1[C@H](c2ccccc2)OCCN1C,no match,no match,0.14285714285714285,0,0,0,CLEAR +MEPNHSOMXMALDZ-UHFFFAOYSA-N,CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1.CS(=O)(=O)O,552.68,0.53,0,6,4,CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,no match,no match,0.28125,0,0,0,CLEAR +SGHXFFAHXTZRQM-SPIKMXEPSA-N,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O,522.55,0.74,0,0,4,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1,no match,no match,0.09090909090909091,0,0,0,CLEAR +BTTNOGHPGJANSW-IBGZPJMESA-N,CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4cnn[nH]4)cc3)c(F)c2)C(=O)O1,438.46,0.50,0,8,2,CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4cnn[nH]4)cc3)c(F)c2)C(=O)O1,no match,no match,0.28125,0,0,0,CLEAR +OLDRWYVIKMSFFB-SSPJITILSA-N,Cl.O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2,332.88,0.80,0,1,4,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2,no match,no match,0.13636363636363635,0,0,0,CLEAR +VFCRKLWBYMDAED-REWPJTCUSA-N,CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1,489.66,0.45,0,10,3,CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1,no match,no match,0.17142857142857143,0,0,0,CLEAR +WESWYMRNZNDGBX-UHFFFAOYSA-N,Cl.OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1,414.78,0.76,0,2,4,OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1,no match,no match,0.11538461538461539,0,0,0,CLEAR +LEEIJTHMHDMWLJ-CQSZACIVSA-N,CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc1ccc(F)cc1Cl,361.82,0.82,0,5,3,CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc1ccc(F)cc1Cl,no match,no match,0.21739130434782608,0,0,0,CLEAR +XMBUPPIEVAFYHO-KPZWWZAWSA-N,Cc1c(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)O)ccc(C#N)c1Cl,393.83,0.67,0,5,1,Cc1c(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)O)ccc(C#N)c1Cl,no match,no match,0.25,0,0,0,CLEAR +STECJAGHUSJQJN-FWXGHANASA-N,CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21,303.36,0.66,0,4,4,CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,no match,no match,0.22727272727272727,0,0,0,CLEAR +JLDCNMJPBBKAHH-UHFFFAOYSA-N,Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Na+],272.26,0.79,0,3,4,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,no match,no match,0.35294117647058826,0,0,0,CLEAR +YKPUWZUDDOIDPM-VURMDHGXSA-N,COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O,305.42,0.54,0,9,3,COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O,no match,no match,0.18181818181818182,0,0,0,CLEAR +BRDWIEOJOWJCLU-LTGWCKQJSA-N,N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O,291.27,0.50,0,2,1,N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O,no match,no match,0.42857142857142855,0,0,0,CLEAR +ZBNZXTGUTAYRHI-UHFFFAOYSA-N,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.02,0.47,0,7,4,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,no match,no match,0.2727272727272727,0,0,0,CLEAR +HPJKCIUCZWXJDR-UHFFFAOYSA-N,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,285.31,0.74,0,3,4,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,no match,no match,0.22727272727272727,0,0,0,CLEAR +SXWHYTICXCLKDG-GFCCVEGCSA-N,C[C@@H](Oc1nnc(-c2ccncc2)n1C)c1cc(-c2cccc(Cl)c2)on1,381.82,0.51,0,5,2,C[C@@H](Oc1nnc(-c2ccncc2)n1C)c1cc(-c2cccc(Cl)c2)on1,no match,no match,0.25925925925925924,0,0,0,CLEAR +GVVUZBSCYAVFTI-IYARVYRRSA-N,O=c1[nH]c(=O)c(Cc2cccc(C(F)(F)F)c2)c([C@H]2CC[C@H](c3ccccc3)CC2)[nH]1,428.45,0.61,1,4,2,O=c1[nH]c(=O)c(Cc2cccc(C(F)(F)F)c2)c([C@H]2CC[C@H](c3ccccc3)CC2)[nH]1,no match,no match,0.12903225806451613,0,0,0,CLEAR +KXMZDGSRSGHMMK-VWLOTQADSA-N,Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2,506.66,0.38,1,4,2,Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2,no match,no match,0.21052631578947367,0,0,0,CLEAR +QJFSABGVXDWMIW-UHFFFAOYSA-N,CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1,568.54,0.24,2,9,4,CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1,no match,no match,0.2857142857142857,0,0,0,CLEAR +LZXMUJCJAWVHPZ-UHFFFAOYSA-N,Fc1ccc2nc(CCC#Cc3ccccn3)cn2c1,265.29,0.67,0,2,2,Fc1ccc2nc(CCC#Cc3ccccn3)cn2c1,no match,no match,0.15,0,0,0,CLEAR +VXEAYBOGHINOKW-UHFFFAOYSA-N,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21.Cl,311.86,0.68,0,3,4,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21,no match,no match,0.047619047619047616,0,0,0,CLEAR +DASQOOZCTWOQPA-GXKRWWSZSA-L,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1.[Na+].[Na+],498.41,0.29,0,9,4,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,no match,no match,0.3939393939393939,0,0,0,CLEAR +HNFMVVHMKGFCMB-UHFFFAOYSA-N,Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1,432.53,0.41,1,4,2,Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1,no match,no match,0.18181818181818182,0,0,0,CLEAR +QSLJIVKCVHQPLV-PEMPUTJUSA-N,C[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,306.45,0.70,0,0,4,C[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,no match,no match,0.13636363636363635,0,0,0,CLEAR +QYTBBBAHNIWFOD-NRFANRHFSA-N,CC[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,459.57,0.40,1,7,2,CC[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,no match,no match,0.18181818181818182,0,0,0,CLEAR +FPVKHBSQESCIEP-JQCXWYLXSA-N,OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@@H]1O,268.27,0.54,0,2,4,OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@@H]1O,no match,no match,0.42105263157894735,0,0,0,CLEAR +ZJXLSCXDGPDZOL-UHFFFAOYSA-M,Cc1cc(CC(=O)[O-])n(C)c1C(=O)c1ccc(Cl)cc1.O.O.[Na+],349.75,0.88,0,4,4,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1,no match,no match,0.2,0,0,0,CLEAR +NHANOMFABJQAAH-UHFFFAOYSA-N,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1.O=C(O)CCC(=O)O,552.64,0.64,0,5,4,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1.O=C(O)CCC(=O)O,no match,no match,0.325,0,0,0,CLEAR +CDOZDBSBBXSXLB-UHFFFAOYSA-N,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21,312.48,0.77,1,5,4,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21,no match,no match,0.09090909090909091,0,0,0,CLEAR +OEDSFMUSNZDJFD-UHFFFAOYSA-N,CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1,491.56,0.35,1,6,1,CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1,no match,no match,0.19444444444444445,0,0,0,CLEAR +MKXZASYAUGDDCJ-NJAFHUGGSA-N,COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3,271.40,0.78,0,1,4,COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3,no match,no match,0.1,0,0,0,CLEAR +IGEOJNMYRZUKIK-IBGZPJMESA-N,C[C@@H]1CN(c2nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1,591.66,0.37,2,9,3,C[C@@H]1CN(c2nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1,no match,no match,0.21951219512195122,0,0,0,CLEAR +IRBAWVGZNJIROV-SFHVURJKSA-N,O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(C#CC3CC3)ccc1-2,378.43,0.77,0,3,2,O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(C#CC3CC3)ccc1-2,no match,no match,0.21428571428571427,0,0,0,CLEAR +YGCYRQKJYWQXHG-RDNQFMDVSA-N,C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1CCC1=CCOC1=O,480.60,0.32,0,7,2,C=C1CC[C@@H]2[C@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O,no match,no match,0.23529411764705882,0,0,0,CLEAR +CZRQXSDBMCMPNJ-ZUIPZQNBSA-N,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.O.O,441.53,0.38,0,12,4,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,no match,no match,0.27586206896551724,0,0,0,CLEAR +JOPCJJSYRPUEDS-UHFFFAOYSA-N,NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F,446.45,0.57,0,6,2,NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F,no match,no match,0.15625,0,0,0,CLEAR +BYPFEZZEUUWMEJ-UHFFFAOYSA-N,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,278.31,0.73,0,5,4,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,no match,no match,0.35,0,0,0,CLEAR +VMMYRRFPMAGXNP-BTYIYWSLSA-N,Cc1cc(OCC(=O)O)c(C)cc1CCN[C@@H](C)[C@H](O)c1ccc(O)cc1,373.45,0.54,0,9,3,Cc1cc(OCC(=O)O)c(C)cc1CCN[C@@H](C)[C@H](O)c1ccc(O)cc1,no match,no match,0.2222222222222222,0,0,0,CLEAR +QFFGVLORLPOAEC-SNVBAGLBSA-N,N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,393.85,0.84,0,3,4,N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,no match,no match,0.2222222222222222,0,0,0,CLEAR +OAPDLBHLMVYMCW-UHFFFAOYSA-M,CC(C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1.[Na+],276.27,0.85,0,4,2,CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,no match,no match,0.15789473684210525,0,0,0,CLEAR +XPNMCDYOYIKVGB-CONSDPRKSA-N,COc1ccc(C(C)C)cc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1,454.66,0.44,1,8,2,COc1ccc(C(C)C)cc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1,no match,no match,0.08823529411764706,0,0,0,CLEAR +XDLYKKIQACFMJG-WKILWMFISA-N,COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cn1,425.49,0.62,0,6,2,COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cn1,no match,no match,0.2903225806451613,0,0,0,CLEAR +QNLDTXPVZPRSAM-UHFFFAOYSA-N,CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C.CC(O)C(=O)O,375.51,0.83,0,2,4,CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C.CC(O)C(=O)O,no match,no match,0.18518518518518517,0,0,0,CLEAR +ORQFDHFZSMXRLM-IYBDPMFKSA-N,COc1ccc(C[C@H](C)[C@H](C)Cc2ccc(OC)c(OC)c2)cc1OC,358.48,0.65,0,9,1,COc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc(OC)c(OC)c2)cc1OC,no match,no match,0.15384615384615385,0,0,0,CLEAR +PCHKPVIQAHNQLW-CQSZACIVSA-N,NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12,320.40,0.78,0,3,4,NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12,no match,no match,0.20833333333333334,0,0,0,CLEAR +KOYXXLLNCXWUNF-UHFFFAOYSA-N,CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O,446.43,0.49,0,6,1,CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O,no match,no match,0.25,0,0,0,CLEAR +DWRKFAJEBUWTQM-UHFFFAOYSA-N,CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,328.20,0.86,0,4,1,CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,no match,no match,0.23809523809523808,0,0,0,CLEAR +VKCPFWKTFZAOTO-LEWJYISDSA-N,N#Cc1cc(NC(=O)[C@H]2c3ccccc3C(=O)N(CC(F)(F)F)[C@@H]2c2cccnc2)ccc1F,468.41,0.57,0,4,2,N#Cc1cc(NC(=O)[C@H]2c3ccccc3C(=O)N(CC(F)(F)F)[C@@H]2c2cccnc2)ccc1F,no match,no match,0.17647058823529413,0,0,0,CLEAR +WSPOMRSOLSGNFJ-AUWJEWJLSA-N,CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21,315.87,0.65,1,3,4,CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21,no match,no match,0.047619047619047616,0,0,0,CLEAR +RVFGKBWWUQOIOU-NDEPHWFRSA-N,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN1CCN(C)CC1)OCCO3,518.57,0.40,1,3,2,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN1CCN(C)CC1)OCCO3,no match,no match,0.2631578947368421,0,0,0,CLEAR +SXNJFOWDRLKDSF-STROYTFGSA-N,CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[C@H](N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C,618.83,0.40,1,10,3,CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[C@H](N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C,no match,no match,0.24444444444444444,0,0,0,CLEAR +CMVHFGNTABZQJU-HCXYKTFWSA-N,CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O,484.65,0.60,0,5,2,CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O,no match,no match,0.2857142857142857,0,0,0,CLEAR +NUQZXROIVGBRGR-SNVBAGLBSA-N,C[C@@H](Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)O,344.75,0.75,0,5,1,C[C@@H](Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)O,no match,no match,0.25,0,0,0,CLEAR +SNPLKNRPJHDVJA-ZETCQYMHSA-N,CC(C)(CO)[C@@H](O)C(=O)NCCCO,205.25,0.41,0,6,4,CC(C)(CO)[C@@H](O)C(=O)NCCCO,no match,no match,0.35714285714285715,0,0,0,CLEAR +HWXVIOGONBBTBY-ONEGZZNKSA-N,C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1,472.59,0.54,0,4,3,C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1,no match,no match,0.2,0,0,0,CLEAR +YETWCSLOYUZBLK-JITBQSAISA-N,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O.O=C(O)/C=C/C(=O)O,397.47,0.88,0,4,4,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1,no match,no match,0.15789473684210525,0,0,0,CLEAR +VDRYGTNDKXIPSK-UHFFFAOYSA-N,COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc32)c1C,355.40,0.69,0,6,2,COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc32)c1C,no match,no match,0.3076923076923077,0,0,0,CLEAR +VERWOWGGCGHDQE-UHFFFAOYSA-N,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,558.15,0.28,2,9,4,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,no match,no match,0.21052631578947367,0,0,0,CLEAR +HPNSFSBZBAHARI-RUDMXATFSA-N,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,320.34,0.62,0,6,4,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,no match,no match,0.2608695652173913,0,0,0,CLEAR +GYABBVHSRIHYJR-UHFFFAOYSA-N,CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.Cl,519.09,0.58,0,3,4,CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,no match,no match,0.16666666666666666,0,0,0,CLEAR +JEYCTXHKTXCGPB-UHFFFAOYSA-N,Cc1ccccc1-n1c(C)nc2ccccc2c1=O,250.30,0.67,0,1,4,Cc1ccccc1-n1c(C)nc2ccccc2c1=O,no match,no match,0.15789473684210525,0,0,0,CLEAR +ZNRGQMMCGHDTEI-ITGUQSILSA-N,CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1c[nH]c3ccccc13)C2,284.36,0.86,0,2,4,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2,no match,no match,0.19047619047619047,0,0,0,CLEAR +VTMVHDZWSFQSQP-VBNZEHGJSA-N,C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2N,245.37,0.74,0,0,4,C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2N,no match,no match,0.1111111111111111,0,0,0,CLEAR +PGYDXVBZYKQYCS-VPWBDBDCSA-N,COC[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C,314.26,0.83,0,3,2,COC[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C,no match,no match,0.1,0,0,0,CLEAR +YQEZLKZALYSWHR-ZDUSSCGKSA-N,CN[C@]1(c2ccccc2Cl)CCCCC1=O,237.73,0.86,0,2,4,CN[C@]1(c2ccccc2Cl)CCCCC1=O,no match,no match,0.125,0,0,0,CLEAR +DOCINCLJNAXZQF-LBPRGKRZSA-N,C[C@H](Nc1ncnc2[nH]cnc12)c1nc2ccc(F)cc2c(=O)n1-c1ccccc1,401.41,0.48,0,4,2,C[C@H](Nc1ncnc2[nH]cnc12)c1nc2ccc(F)cc2c(=O)n1-c1ccccc1,no match,no match,0.26666666666666666,0,0,0,CLEAR +BFDBKMOZYNOTPK-UHFFFAOYSA-N,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1,345.40,0.77,0,5,3,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1,no match,no match,0.20833333333333334,0,0,0,CLEAR +HEFNNWSXXWATRW-JTQLQIEISA-N,CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,206.28,0.82,0,4,4,CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,no match,no match,0.13333333333333333,0,0,0,CLEAR +XADCESSVHJOZHK-UHFFFAOYSA-N,CCOC(=O)C1(c2ccccc2)CCN(C)CC1,247.34,0.77,0,3,4,CCOC(=O)C1(c2ccccc2)CCN(C)CC1,no match,no match,0.16666666666666666,0,0,0,CLEAR +WANIDIGFXJFFEL-SANMLTNESA-N,Cn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)cn1,586.57,0.26,1,5,3,Cn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)cn1,no match,no match,0.21951219512195122,0,0,0,CLEAR +GBXSMTUPTTWBMN-XIRDDKMYSA-N,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,376.45,0.64,0,9,4,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,no match,no match,0.25925925925925924,0,0,0,CLEAR +HWAAPJPFZPHHBC-FGJQBABTSA-N,CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.Cl.O,495.08,0.38,0,14,4,CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O,no match,no match,0.23333333333333334,0,0,0,CLEAR +UMUPQWIGCOZEOY-JOCHJYFZSA-N,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12,528.68,0.54,1,8,2,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12,no match,no match,0.24324324324324326,0,0,0,CLEAR +IUBSYMUCCVWXPE-UHFFFAOYSA-N,COCCc1ccc(OCC(O)CNC(C)C)cc1,267.37,0.71,0,9,4,COCCc1ccc(OCC(O)CNC(C)C)cc1,no match,no match,0.21052631578947367,0,0,0,CLEAR +ALELTFCQZDXAMQ-UHFFFAOYSA-N,CC(CC1c2ccccc2CCc2ccccc21)CN(C)C,293.45,0.80,0,4,4,CC(CC1c2ccccc2CCc2ccccc21)CN(C)C,no match,no match,0.045454545454545456,0,0,0,CLEAR +OCYSGIYOVXAGKQ-FVGYRXGTSA-N,CNC[C@H](O)c1cccc(O)c1.Cl,203.67,0.62,0,3,4,CNC[C@H](O)c1cccc(O)c1,no match,no match,0.25,0,0,0,CLEAR +HWEOXFSBSQIWSY-MRXNPFEDSA-N,Cc1ccc2c(c1CCC(=O)O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2,407.92,0.77,0,6,3,Cc1ccc2c(c1CCC(=O)O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2,no match,no match,0.18518518518518517,0,0,0,CLEAR +NBGQZFQREPIKMG-PONOSELZSA-N,C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12,456.71,0.41,1,1,2,C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12,no match,no match,0.09090909090909091,0,0,0,CLEAR +NCWQLHHDGDXIJN-UHFFFAOYSA-N,Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(Cl)n1,315.74,0.73,0,2,2,Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(Cl)n1,no match,no match,0.22727272727272727,0,0,0,CLEAR +IMZMKUWMOSJXDT-UHFFFAOYSA-N,O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1,468.37,0.35,0,8,4,O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1,no match,no match,0.3235294117647059,0,0,0,CLEAR +UKTAZPQNNNJVKR-KJGYPYNMSA-N,O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12,324.38,0.86,0,2,4,O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12,no match,no match,0.20833333333333334,0,0,0,CLEAR +KAGBHVBIOJBGBD-NINOIYOQSA-N,Cl.Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl,264.58,0.78,0,1,2,Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl,no match,no match,0.07142857142857142,0,0,0,CLEAR +CGTZMJIMMUNLQD-UHFFFAOYSA-N,CCOc1ccccc1OC(c1ccccc1)C1CNCCO1.CS(=O)(=O)O,409.50,0.89,0,6,2,CCOc1ccccc1OC(c1ccccc1)C1CNCCO1,no match,no match,0.17391304347826086,0,0,0,CLEAR +RGPDEAGGEXEMMM-UHFFFAOYSA-N,CN1CCOC(c2ccccc2)c2ccccc2C1,253.35,0.77,0,1,4,CN1CCOC(c2ccccc2)c2ccccc2C1,no match,no match,0.10526315789473684,0,0,0,CLEAR +IEAKXXNRGSLYTQ-DEOSSOPVSA-N,C#CCN(c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)[C@@H](CC1CC1)c1ccc(C)c(F)c1,483.05,0.31,1,8,3,C#CCN(c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)[C@@H](CC1CC1)c1ccc(C)c(F)c1,no match,no match,0.09090909090909091,0,0,0,CLEAR +PIDSZXPFGCURGN-UHFFFAOYSA-N,CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1,251.71,0.84,0,3,4,CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1,no match,no match,0.17647058823529413,0,0,0,CLEAR +USVCWSAJUAARAL-MEMLXQNLSA-N,Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1,425.54,0.49,0,6,1,Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1,no match,no match,0.1875,0,0,0,CLEAR +FJCDSQATIJKQKA-UHFFFAOYSA-N,Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1,399.43,0.46,0,5,2,Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1,no match,no match,0.23333333333333334,0,0,0,CLEAR +IENZQIKPVFGBNW-UHFFFAOYSA-N,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,383.41,0.73,0,4,4,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,no match,no match,0.32142857142857145,0,0,0,CLEAR +UCEQXRCJXIVODC-PMACEKPBSA-N,O=C1NC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2ccccc12,369.42,0.53,0,2,3,O=C1NC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2ccccc12,no match,no match,0.17857142857142858,0,0,0,CLEAR +QZSZPSDRJPPZDZ-OAQYLSRUSA-N,O=C(c1cccnc1)N1CCN2C(=O)c3ccncc3[C@]12c1ccc(Cl)cc1,390.83,0.67,0,2,1,O=C(c1cccnc1)N1CCN2C(=O)c3ccncc3[C@]12c1ccc(Cl)cc1,no match,no match,0.21428571428571427,0,0,0,CLEAR +OJPWHUOVKVKBQB-UHFFFAOYSA-N,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O,417.96,0.76,0,8,4,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,no match,no match,0.13636363636363635,0,0,0,CLEAR +RWXRJSRJIITQAK-ZSBIGDGJSA-N,CN1[C@H]2CC[C@@H]1C[C@H](NC(=O)n1c(=O)[nH]c3ccccc31)C2,300.36,0.84,0,1,1,CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)n1c(=O)[nH]c3ccccc31)C2,no match,no match,0.2727272727272727,0,0,0,CLEAR +HJCMDXDYPOUFDY-WHFBIAKZSA-N,C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O,217.22,0.41,0,6,3,C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O,no match,no match,0.4666666666666667,0,0,0,CLEAR +CWFVVQFVGMFTBD-SECBINFHSA-N,C[C@@H]1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl,440.79,0.57,0,2,2,C[C@@H]1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl,no match,no match,0.23333333333333334,0,0,0,CLEAR +XDDJGVMJFWAHJX-UHFFFAOYSA-N,O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O,314.73,0.84,0,2,4,O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O,no match,no match,0.22727272727272727,0,0,0,CLEAR +DOZYTHNHLLSNIK-JOKMOOFLSA-M,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)[O-])C(=O)OC2.[Na+],342.32,0.62,0,6,4,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,no match,no match,0.2608695652173913,0,0,0,CLEAR +YCNIQYLWIPCLNY-QHCPKHFHSA-N,CCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,404.42,0.49,0,3,2,CCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,no match,no match,0.23333333333333334,0,0,0,CLEAR +DCXFIOLWWRXEQH-SSDOTTSWSA-N,COCc1nn2c(CN3C[C@@H](CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1,432.80,0.52,0,6,3,COCc1nn2c(CN3C[C@@H](CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1,no match,no match,0.2222222222222222,0,0,0,CLEAR +RLAWWYSOJDYHDC-BZSNNMDCSA-N,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,405.50,0.38,0,12,4,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,no match,no match,0.27586206896551724,0,0,0,CLEAR +FSQKKOOTNAMONP-UHFFFAOYSA-N,COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,415.83,0.62,0,6,4,COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,no match,no match,0.2413793103448276,0,0,0,CLEAR +TULGGJGJQXESOO-UHFFFAOYSA-N,COC(=O)c1cnc2n1CCc1ccccc1C2=C1CCN(CCc2ccc(OCc3ccc4ccccc4n3)cc2)CC1,584.72,0.20,2,7,2,COC(=O)c1cnc2n1CCc1ccccc1C2=C1CCN(CCc2ccc(OCc3ccc4ccccc4n3)cc2)CC1,no match,no match,0.1590909090909091,0,0,0,CLEAR +NSMXQKNUPPXBRG-SECBINFHSA-N,C[C@@H](O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,280.33,0.78,0,5,2,C[C@@H](O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,no match,no match,0.35,0,0,0,CLEAR +SHTAFWKOISOCBI-UHFFFAOYSA-N,CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1.Cl,489.06,0.42,1,8,4,CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1,no match,no match,0.11764705882352941,0,0,0,CLEAR +HXTGXYRHXAGCFP-OAQYLSRUSA-N,COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC,373.47,0.80,0,7,3,COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC,no match,no match,0.14814814814814814,0,0,0,CLEAR +CEGWJIQFBNFMHQ-UHFFFAOYSA-N,N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1.O=C(O)CCCCC(=O)O,699.67,0.38,1,5,2,N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1.O=C(O)CCCCC(=O)O,no match,no match,0.28,0,0,0,CLEAR +NXHGVNVRWLOZDF-SZYUIZJOSA-N,CN1C(=O)CC[C@H]1c1cccnc1.CN1C(=O)CC[C@H]1c1cccnc1.O=C(O)/C=C/C(=O)O,468.51,0.65,0,1,2,CN1C(=O)CC[C@H]1c1cccnc1.CN1C(=O)CC[C@H]1c1cccnc1,no match,no match,0.23076923076923078,0,0,0,CLEAR +BXSVDJUWKSRQMD-ITMJLNKNSA-N,CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2.CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2.O.O.O=S(=O)(O)O,712.86,0.86,0,4,4,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2.CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2,no match,no match,0.19047619047619047,0,0,0,CLEAR +GWCYPEHWIZXYFZ-UHFFFAOYSA-N,COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1Br,478.41,0.56,0,5,2,COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1Br,no match,no match,0.20689655172413793,0,0,0,CLEAR +IPKZCLGGYKRDES-ZDUSSCGKSA-N,O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1,271.32,0.90,0,2,1,O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1,no match,no match,0.25,0,0,0,CLEAR +RHWRWEUCEXUUAV-ZSESPEEFSA-N,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O.OCCNCCO,495.66,0.53,0,10,4,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O.OCCNCCO,no match,no match,0.22857142857142856,0,0,0,CLEAR +HMYVZDWJFQOHCD-XEZGQWAWSA-N,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1CCC[C@H]1CCCCCn1c(nc3cc(OC)ccc3c1=O)O2)C(=O)NS(=O)(=O)C1(C)CC1,837.01,0.33,2,8,1,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1CCC[C@H]1CCCCCn1c(nc3cc(OC)ccc3c1=O)O2)C(=O)NS(=O)(=O)C1(C)CC1,no match,no match,0.2711864406779661,0,0,0,CLEAR +YNNUSGIPVFPVBX-NHCUHLMSSA-N,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1,343.90,0.72,1,6,4,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1,no match,no match,0.08333333333333333,0,0,0,CLEAR +TWQYWUXBZHPIIV-UHFFFAOYSA-N,O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F,449.26,0.69,0,5,2,O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F,no match,no match,0.20689655172413793,0,0,0,CLEAR +AAOVKJBEBIDNHE-UHFFFAOYSA-N,CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,284.75,0.79,0,1,4,CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,no match,no match,0.15,0,0,0,CLEAR +QOYHHIBFXOOADH-UHFFFAOYSA-N,O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2,475.58,0.50,1,7,4,O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2,no match,no match,0.11428571428571428,0,0,0,CLEAR +UQAVIASOPREUIT-VQIWEWKSSA-N,Br.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1,507.47,0.62,0,7,4,NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1,no match,no match,0.125,0,0,0,CLEAR +HAYYBYPASCDWEQ-UHFFFAOYSA-N,CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1,560.65,0.29,2,7,4,CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1,no match,no match,0.1951219512195122,0,0,0,CLEAR +WIEDUMBCZQRGSY-UHFFFAOYSA-N,Fc1cc(-c2cccc(-c3nc[nH]n3)c2)cc(F)c1CNC1Cc2ccccc2C1,402.45,0.51,0,5,2,Fc1cc(-c2cccc(-c3nc[nH]n3)c2)cc(F)c1CNC1Cc2ccccc2C1,no match,no match,0.13333333333333333,0,0,0,CLEAR +DYLJVOXRWLXDIG-UHFFFAOYSA-N,COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccnc2cc(Cl)ccc12,587.08,0.28,2,7,3,COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccnc2cc(Cl)ccc12,no match,no match,0.21428571428571427,0,0,0,CLEAR +HEDVTGFTYROYFE-RREUNBNVSA-N,CCCCC[C@@H](O)/C=C/c1ccccc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)O,376.49,0.39,0,13,1,CCCCC[C@@H](O)/C=C/c1ccccc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)O,no match,no match,0.18518518518518517,0,0,0,CLEAR +QXRSDHAAWVKZLJ-PVYNADRNSA-N,C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1,507.69,0.45,1,2,3,C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1,no match,no match,0.2,0,0,0,CLEAR +ALGHKWSXJUQNJJ-UHFFFAOYSA-N,CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(O)c1,392.50,0.83,0,4,2,CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(O)c1,no match,no match,0.1724137931034483,0,0,0,CLEAR +FSWFYCYPTDLKON-CMJOXMDJSA-N,C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O,626.46,0.27,2,4,2,C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O,no match,no match,0.2558139534883721,0,0,0,CLEAR +FAKRSMQSSFJEIM-RQJHMYQMSA-N,C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O,217.29,0.68,0,3,4,C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O,no match,no match,0.2857142857142857,0,0,0,CLEAR +JTTAUPUMOLRVRA-UHFFFAOYSA-N,CN(C)CCCN1c2ccccc2Sc2cccnc21,285.42,0.85,0,4,4,CN(C)CCCN1c2ccccc2Sc2cccnc21,no match,no match,0.15,0,0,0,CLEAR +JNUGFGAVPBYSHF-UHFFFAOYSA-N,N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1,405.89,0.65,0,5,1,N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1,no match,no match,0.20689655172413793,0,0,0,CLEAR +JJCFRYNCJDLXIK-UHFFFAOYSA-N,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,287.41,0.58,0,0,4,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,no match,no match,0.045454545454545456,0,0,0,CLEAR +CWHUFRVAEUJCEF-UHFFFAOYSA-N,Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1,410.40,0.82,0,3,3,Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1,no match,no match,0.27586206896551724,0,0,0,CLEAR +UEECHQPWQHYEDE-UHFFFAOYSA-N,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1.Cl.O,421.03,0.60,0,10,4,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1,no match,no match,0.1111111111111111,0,0,0,CLEAR +QDZOBXFRIVOQBR-LJQANCHMSA-N,CCOc1cc([C@@H](CS(C)(=O)=O)N2Cc3cccc(NC(=O)C4CC4)c3C2=O)ccc1OC,472.56,0.60,0,9,2,CCOc1cc([C@@H](CS(C)(=O)=O)N2Cc3cccc(NC(=O)C4CC4)c3C2=O)ccc1OC,no match,no match,0.24242424242424243,0,0,0,CLEAR +OJICYBSWSZGRFB-UHFFFAOYSA-N,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1,557.02,0.27,2,7,2,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1,no match,no match,0.15384615384615385,0,0,0,CLEAR +MPDGHEJMBKOTSU-YKLVYJNSSA-N,CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C,470.69,0.46,1,1,2,CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,no match,no match,0.11764705882352941,0,0,0,CLEAR +PQXKDMSYBGKCJA-CVTJIBDQSA-N,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1,492.69,0.58,0,5,4,O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1,no match,no match,0.17142857142857143,0,0,0,CLEAR +GWGNPYYVGANHRJ-GDBMZVCRSA-N,C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1cn2c(C3CCOCC3)ncc2c(=O)[nH]1,394.48,0.73,0,4,2,C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1cn2c(C3CCOCC3)ncc2c(=O)[nH]1,no match,no match,0.27586206896551724,0,0,0,CLEAR +MJHOMTRKVMKCNE-NWDGAFQWSA-N,Cn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)NC3)cn1,344.39,0.78,0,3,2,Cn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)NC3)cn1,no match,no match,0.28,0,0,0,CLEAR +JOIXGLLMSDPZDN-UHFFFAOYSA-N,O=C(O)CSC(CCCc1ccccc1)c1ccc(OCc2ccc3ccccc3n2)cc1,457.60,0.27,1,11,1,O=C(O)CSC(CCCc1ccccc1)c1ccc(OCc2ccc3ccccc3n2)cc1,no match,no match,0.12121212121212122,0,0,0,CLEAR +DNPOFZXZJJDQLB-MRXNPFEDSA-N,CC#CC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1,489.48,0.42,0,4,2,CC#CC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1,no match,no match,0.2222222222222222,0,0,0,CLEAR +YNQQEYBLVYAWNX-WLHGVMLRSA-N,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O,425.51,0.73,0,0,4,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,no match,no match,0.09090909090909091,0,0,0,CLEAR +MTFCPNHRBINLRQ-UHFFFAOYSA-N,CC(CNC1CCCCC1)OC(=O)c1ccccc1.Cl,297.83,0.83,0,5,4,CC(CNC1CCCCC1)OC(=O)c1ccccc1,no match,no match,0.15789473684210525,0,0,0,CLEAR +NLRFFZRHTICQBO-UHFFFAOYSA-N,CCN(CC)C(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1,324.38,0.78,0,8,1,CCN(CC)C(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1,no match,no match,0.30434782608695654,0,0,0,CLEAR +WIIZEEPFHXAUND-UHFFFAOYSA-N,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC.Cl,424.93,0.67,0,10,4,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC,no match,no match,0.25,0,0,0,CLEAR +WDHOIABIERMLGY-CMJOXMDJSA-N,C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F,476.52,0.50,0,7,3,C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F,no match,no match,0.17647058823529413,0,0,0,CLEAR +DYCKFEBIOUQECE-UHFFFAOYSA-N,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1.Cl,506.48,0.45,0,10,4,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,no match,no match,0.21212121212121213,0,0,0,CLEAR +ULSDMUVEXKOYBU-ZDUSSCGKSA-N,CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12,287.36,0.88,0,5,4,CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12,no match,no match,0.23809523809523808,0,0,0,CLEAR +WDENQIQQYWYTPO-IBGZPJMESA-N,CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12,465.52,0.45,0,4,4,CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12,no match,no match,0.2571428571428571,0,0,0,CLEAR +CDBRNDSHEYLDJV-FVGYRXGTSA-M,COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1.[Na+],252.25,0.88,0,3,4,COc1ccc2cc([C@H](C)C(=O)O)ccc2c1,no match,no match,0.17647058823529413,0,0,0,CLEAR +ZEOQUKRCASTCFR-UHFFFAOYSA-N,COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1,436.51,0.58,0,8,2,COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1,no match,no match,0.25,0,0,0,CLEAR +KJKKMMMRWISKRF-FQEVSTJZSA-N,CCc1cc(-c2noc(-c3cc(OC)nc(C4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CO,453.54,0.50,0,9,2,CCc1cc(-c2noc(-c3cc(OC)nc(C4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CO,no match,no match,0.24242424242424243,0,0,0,CLEAR +QGUALMNFRILWRA-UHFFFAOYSA-M,Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.[Na+],279.27,0.85,0,4,4,Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1,no match,no match,0.21052631578947367,0,0,0,CLEAR +WIKYUJGCLQQFNW-UHFFFAOYSA-N,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,373.95,0.78,0,4,4,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,no match,no match,0.12,0,0,0,CLEAR +NYKCGQQJNVPOLU-UHFFFAOYSA-N,CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCC2(CCCO2)CC1N1CCCC1,425.40,0.71,0,4,1,CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCC2(CCCO2)CC1N1CCCC1,no match,no match,0.14285714285714285,0,0,0,CLEAR +PLDUPXSUYLZYBN-UHFFFAOYSA-N,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,437.53,0.73,0,6,4,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,no match,no match,0.13333333333333333,0,0,0,CLEAR +ZDIGNSYAACHWNL-HNNXBMFYSA-N,CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1,319.25,0.83,0,5,4,CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1,no match,no match,0.10526315789473684,0,0,0,CLEAR +NNJVILVZKWQKPM-UHFFFAOYSA-N,CCN(CC)CC(=O)Nc1c(C)cccc1C,234.34,0.85,0,5,4,CCN(CC)CC(=O)Nc1c(C)cccc1C,no match,no match,0.17647058823529413,0,0,0,CLEAR +JHLHNYVMZCADTC-LOSJGSFVSA-N,CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1,414.55,0.63,0,7,3,CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1,no match,no match,0.12903225806451613,0,0,0,CLEAR +DKMFBWQBDIGMHM-UHFFFAOYSA-N,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1,263.36,0.76,0,5,3,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1,no match,no match,0.10526315789473684,0,0,0,CLEAR +GKRBCKDGBDUAIQ-URXFXBBRSA-N,CCCCC[C@H](O)c1ccc(N2C(=O)CC[C@@H]2CCCc2ccc(C(=O)OC(C)C)s2)cc1,471.66,0.29,1,12,2,CCCCC[C@H](O)c1ccc(N2C(=O)CC[C@@H]2CCCc2ccc(C(=O)OC(C)C)s2)cc1,no match,no match,0.15151515151515152,0,0,0,CLEAR +GRHBODILPPXVKN-UHFFFAOYSA-N,CCCCOc1cccc(CCNCC(=O)N(C)C)c1,278.40,0.70,0,9,2,CCCCOc1cccc(CCNCC(=O)N(C)C)c1,no match,no match,0.2,0,0,0,CLEAR +BRCYOXKEDFAUSA-UHFFFAOYSA-N,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1.Cl.Cl,519.48,0.64,0,3,4,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1,no match,no match,0.2727272727272727,0,0,0,CLEAR +MJIHNNLFOKEZEW-RUZDIDTESA-N,Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1,369.37,0.75,0,5,4,Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1,no match,no match,0.2,0,0,0,CLEAR +ZKAVFOXYJCREBQ-SNVBAGLBSA-N,C[C@@H]1CNS(=O)(=O)N(c2ccc3c(C#N)nccc3c2)C1,302.36,0.86,0,1,1,C[C@@H]1CNS(=O)(=O)N(c2ccc3c(C#N)nccc3c2)C1,no match,no match,0.2857142857142857,0,0,0,CLEAR +OWLCGJBUTJXNOF-HDNKIUSMSA-N,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2.Cl,469.96,0.47,0,9,4,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2,no match,no match,0.25806451612903225,0,0,0,CLEAR +LQJLLAOISDVBJM-UHFFFAOYSA-N,COc1cccc(C2(O)CC(O)CCC2CN(C)C)c1,279.38,0.88,0,4,2,COc1cccc(C2(O)CC(O)CCC2CN(C)C)c1,no match,no match,0.2,0,0,0,CLEAR +DCOPUUMXTXDBNB-UHFFFAOYSA-N,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,296.15,0.88,0,4,4,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,no match,no match,0.15789473684210525,0,0,0,CLEAR +HCBIBCJNVBAKAB-UHFFFAOYSA-N,CCN(CC)CCOC(=O)c1ccc(N)cc1.Cl,272.78,0.60,0,6,4,CCN(CC)CCOC(=O)c1ccc(N)cc1,no match,no match,0.23529411764705882,0,0,0,CLEAR +NZXKDOXHBHYTKP-UHFFFAOYSA-N,C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O,262.31,0.47,0,3,4,C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O,no match,no match,0.2631578947368421,0,0,0,CLEAR +DDBREPKUVSBGFI-UHFFFAOYSA-N,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,232.24,0.74,0,2,4,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,no match,no match,0.29411764705882354,0,0,0,CLEAR +GDLPAGOVHZLZEK-JBUFHSOLSA-L,N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].[Na+],377.31,0.47,0,8,2,N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,no match,no match,0.3333333333333333,0,0,0,CLEAR +AMSUHYUVOVCWTP-INIZCTEOSA-N,Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](C)c3ccccn3)c2c1,438.49,0.38,1,5,1,Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](C)c3ccccn3)c2c1,no match,no match,0.21212121212121213,0,0,0,CLEAR +NEKCRUIRPWNMLK-SCIYSFAVSA-N,Cl.O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1,529.15,0.58,0,5,4,O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1,no match,no match,0.17142857142857143,0,0,0,CLEAR +XHCSBQBBGNQINS-DOTOQJQBSA-N,C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl,450.41,0.67,0,6,2,C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl,no match,no match,0.13333333333333333,0,0,0,CLEAR +KCTFTBCZZUBAKN-UHFFFAOYSA-N,CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CCCC2,426.52,0.45,0,6,2,CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CCCC2,no match,no match,0.21875,0,0,0,CLEAR +NTCCRGGIJNDEAB-IRXDYDNUSA-N,CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O,428.32,0.54,0,10,1,CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O,no match,no match,0.25,0,0,0,CLEAR +WHIWGRCYMQLLAO-UHFFFAOYSA-N,CC(C)(C)c1ccc(Oc2ccc(N)cn2)cc1,242.32,0.87,0,2,2,CC(C)(C)c1ccc(Oc2ccc(N)cn2)cc1,no match,no match,0.16666666666666666,0,0,0,CLEAR +FEZBIKUBAYAZIU-UHFFFAOYSA-N,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC,388.46,0.67,0,10,4,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC,no match,no match,0.25,0,0,0,CLEAR +XEEQGYMUWCZPDN-UHFFFAOYSA-N,OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1,378.32,0.76,0,2,4,OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1,no match,no match,0.11538461538461539,0,0,0,CLEAR +RXZMYLDMFYNEIM-UHFFFAOYSA-N,CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2,460.59,0.62,0,4,2,CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2,no match,no match,0.2647058823529412,0,0,0,CLEAR +PHWBOXQYWZNQIN-UHFFFAOYSA-N,Clc1ccccc1CN1CCc2sccc2C1,263.79,0.79,0,2,4,Clc1ccccc1CN1CCc2sccc2C1,no match,no match,0.058823529411764705,0,0,0,CLEAR +LGWACEZVCMBSKW-UHFFFAOYSA-N,CC1(C)OCCn2c1nc1c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12,382.43,0.69,0,2,2,CC1(C)OCCn2c1nc1c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12,no match,no match,0.35714285714285715,0,0,0,CLEAR +SNIBJKHIKIIGPR-UHFFFAOYSA-N,CCNCC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,329.44,0.48,0,6,2,CCNCC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,no match,no match,0.16666666666666666,0,0,0,CLEAR +AKQXQLUNFKDZBN-UHFFFAOYSA-N,Cc1cc(Oc2ncccc2C(F)(F)F)ccc1-c1c(C)c(=O)[nH]c(=O)n1C,391.35,0.74,0,3,3,Cc1cc(Oc2ncccc2C(F)(F)F)ccc1-c1c(C)c(=O)[nH]c(=O)n1C,no match,no match,0.21428571428571427,0,0,0,CLEAR +WOUOLAUOZXOLJQ-MBSDFSHPSA-N,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1,452.55,0.51,0,11,3,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1,no match,no match,0.21212121212121213,0,0,0,CLEAR +IWUCXVSUMQZMFG-AFCXAGJDSA-N,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,244.21,0.44,0,3,4,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,no match,no match,0.5294117647058824,0,0,0,CLEAR +DJXRIQMCROIRCZ-XOEOCAAJSA-N,O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21,444.54,0.54,0,6,4,O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21,no match,no match,0.21212121212121213,0,0,0,CLEAR +ZXKXJHAOUFHNAS-FVGYRXGTSA-N,CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1.Cl,267.72,0.84,0,4,4,CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1,no match,no match,0.0625,0,0,0,CLEAR +PTOIAAWZLUQTIO-GXFFZTMASA-N,CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2,245.32,0.88,0,4,4,CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2,no match,no match,0.16666666666666666,0,0,0,CLEAR +ULDXWLCXEDXJGE-UHFFFAOYSA-N,NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1,407.48,0.47,0,3,2,NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1,no match,no match,0.1935483870967742,0,0,0,CLEAR +KRMDCWKBEZIMAB-UHFFFAOYSA-N,CN(C)CCC=C1c2ccccc2CCc2ccccc21,277.41,0.81,0,3,4,CN(C)CCC=C1c2ccccc2CCc2ccccc21,no match,no match,0.047619047619047616,0,0,0,CLEAR +LKLLHOIUJVEAGU-UHFFFAOYSA-L,CCCC(CCC)C(=O)[O-].CCCC(CCC)C(=O)[O-].[Mg+2],310.72,0.64,0,5,3,CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)O,no match,no match,0.2,0,0,0,CLEAR +BPZWRYOUJMDQSY-PKLMIRHRSA-N,Cl.NCC[C@@H](O)c1cccc(OCC2CCCCC2)c1,299.84,0.83,0,6,2,NCC[C@@H](O)c1cccc(OCC2CCCCC2)c1,no match,no match,0.15789473684210525,0,0,0,CLEAR +YUUGYIUSCYNSQR-LBPRGKRZSA-N,C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F,543.46,0.53,1,5,3,C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F,no match,no match,0.19444444444444445,0,0,0,CLEAR +SSDRNUPMYCFXGM-UYPAYLBCSA-N,Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)O[C@@](C)([C@H]2CC[C@H](N(C)C)CC2)O3)c(=O)[nH]1,488.03,0.65,0,5,2,Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)O[C@@](C)([C@H]2CC[C@H](N(C)C)CC2)O3)c(=O)[nH]1,no match,no match,0.20588235294117646,0,0,0,CLEAR +VPCSYAVXDAUHLT-UHFFFAOYSA-N,CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)ccc1O,487.14,0.48,1,6,3,CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)ccc1O,no match,no match,0.23076923076923078,0,0,0,CLEAR +AEXFXNFMSAAELR-RXVVDRJESA-N,Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21,420.47,0.65,0,5,3,Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21,no match,no match,0.25806451612903225,0,0,0,CLEAR +RYMCFYKJDVMSIR-RNFRBKRXSA-N,Nc1ccn([C@H]2CO[C@@H](CO)S2)c(=O)n1,229.26,0.70,0,2,3,Nc1ccn([C@H]2CO[C@@H](CO)S2)c(=O)n1,no match,no match,0.4,0,0,0,CLEAR +DJRDLCHHQYHQQK-UKIBZPOASA-N,CC(C)CNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1,350.45,0.85,0,6,2,CC(C)CNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1,no match,no match,0.12,0,0,0,CLEAR +ATCGGEJZONJOCL-UHFFFAOYSA-N,Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1,256.10,0.81,0,1,1,Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1,no match,no match,0.3125,0,0,0,CLEAR +XWAIAVWHZJNZQQ-UHFFFAOYSA-N,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl,415.96,0.75,0,6,4,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,no match,no match,0.14285714285714285,0,0,0,CLEAR +JRNJNYBQQYBCLE-UHFFFAOYSA-N,COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N,441.46,0.64,0,6,2,COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N,no match,no match,0.3,0,0,0,CLEAR +JLKIGFTWXXRPMT-UHFFFAOYSA-N,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,253.28,0.80,0,3,4,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,no match,no match,0.35294117647058826,0,0,0,CLEAR +PGKXDIMONUAMFR-AREMUKBSSA-N,CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1,552.55,0.34,2,9,3,CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1,no match,no match,0.13157894736842105,0,0,0,CLEAR +GKWPCEFFIHSJOE-UHFFFAOYSA-N,CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1,356.81,0.78,0,3,3,CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1,no match,no match,0.2,0,0,0,CLEAR +LTXREWYXXSTFRX-QGZVFWFLSA-N,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,472.55,0.44,0,4,4,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,no match,no match,0.2857142857142857,0,0,0,CLEAR +JWYIGNODXSRKGP-UHFFFAOYSA-N,CC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O,388.88,0.66,0,5,2,CC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O,no match,no match,0.19230769230769232,0,0,0,CLEAR +QNQZWEGMKJBHEM-UHFFFAOYSA-N,Cc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)n1-c1cccc(C(F)(F)F)c1,545.54,0.40,1,6,2,Cc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)n1-c1cccc(C(F)(F)F)c1,no match,no match,0.23684210526315788,0,0,0,CLEAR +PIQVDUKEQYOJNR-VZXSFKIWSA-N,COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C.Cl,339.82,0.80,0,3,4,COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C,no match,no match,0.22727272727272727,0,0,0,CLEAR +CUDVHEFYRIWYQD-UHFFFAOYSA-N,CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12,443.50,0.44,0,7,2,CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12,no match,no match,0.21212121212121213,0,0,0,CLEAR +SSERCMQZZYTNBY-UHFFFAOYSA-M,CC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)[O-])C2CCC(O)CC2)CC1.[Na+],463.58,0.64,1,5,1,CC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C2CCC(O)CC2)CC1,no match,no match,0.16129032258064516,0,0,0,CLEAR +JNTOCHDNEULJHD-UHFFFAOYSA-N,Nc1nc(O)c2ncn(CCC(CO)CO)c2n1,253.26,0.54,0,5,4,Nc1nc(O)c2ncn(CCC(CO)CO)c2n1,no match,no match,0.4444444444444444,0,0,0,CLEAR +IOFHDGSCWJNVRZ-UHFFFAOYSA-N,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1.Cl,495.74,0.45,0,7,1,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1,no match,no match,0.27586206896551724,0,0,0,CLEAR +BHJIBOFHEFDSAU-LBPRGKRZSA-N,C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O,302.35,0.83,0,7,3,C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O,no match,no match,0.18181818181818182,0,0,0,CLEAR +GDLIGKIOYRNHDA-UHFFFAOYSA-N,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,314.86,0.82,0,4,4,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,no match,no match,0.09090909090909091,0,0,0,CLEAR +QDWJJTJNXAKQKD-UHFFFAOYSA-N,Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,337.94,0.87,0,5,4,OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,no match,no match,0.09090909090909091,0,0,0,CLEAR +FYJROXRIVQPKRY-UHFFFAOYSA-N,CS(=O)(=O)O.N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1,493.59,0.63,0,6,3,N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1,no match,no match,0.2,0,0,0,CLEAR +VCGRFBXVSFAGGA-UHFFFAOYSA-N,Cc1onc(-c2ccc(F)cc2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1,445.47,0.59,0,5,2,Cc1onc(-c2ccc(F)cc2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1,no match,no match,0.25806451612903225,0,0,0,CLEAR +QQQIECGTIMUVDS-UHFFFAOYSA-N,COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC,358.44,0.75,0,9,3,COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC,no match,no match,0.23076923076923078,0,0,0,CLEAR +BFUUJUGQJUTPAF-UHFFFAOYSA-N,CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N.Cl,330.86,0.56,0,9,4,CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N,no match,no match,0.23809523809523808,0,0,0,CLEAR +IFPPYSWJNWHOLQ-UHFFFAOYSA-N,CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1,512.44,0.31,2,9,1,CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1,no match,no match,0.2,0,0,0,CLEAR +WSNODXPBBALQOF-VEJSHDCNSA-N,CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/C(F)(F)COc1ccccc1,452.54,0.27,0,12,4,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O,no match,no match,0.15625,0,0,0,CLEAR +AXKPFOAXAHJUAG-UHFFFAOYSA-N,NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,375.49,0.74,0,7,3,NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,no match,no match,0.18518518518518517,0,0,0,CLEAR +FABUFPQFXZVHFB-PVYNADRNSA-N,C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1,506.71,0.52,1,2,4,C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1,no match,no match,0.2,0,0,0,CLEAR +OONFNUWBHFSNBT-HXUWFJFHSA-N,CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1,440.60,0.43,0,7,2,CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1,no match,no match,0.18181818181818182,0,0,0,CLEAR +RAGOYPUPXAKGKH-XAKZXMRKSA-N,CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,700.79,0.20,2,12,4,CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,no match,no match,0.23529411764705882,0,0,0,CLEAR +PKCDDUHJAFVJJB-VLZXCDOPSA-N,C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1,421.50,0.44,0,3,3,C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1,no match,no match,0.1875,0,0,0,CLEAR +BJPJNTKRKALCPP-UHFFFAOYSA-N,CCCNC(C)C(=O)Nc1ccccc1C.Cl,256.78,0.80,0,5,4,CCCNC(C)C(=O)Nc1ccccc1C,no match,no match,0.1875,0,0,0,CLEAR +SWIJYDAEGSIQPZ-UHFFFAOYSA-N,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl,393.96,0.60,0,7,4,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,no match,no match,0.15384615384615385,0,0,0,CLEAR +ZRYMMWAJAFUANM-INIZCTEOSA-N,Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O,572.61,0.30,1,4,2,Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O,no match,no match,0.19047619047619047,0,0,0,CLEAR +ZQPDJCIXJHUERQ-QWRGUYRKSA-N,CCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1,432.89,0.64,0,5,3,CCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1,no match,no match,0.26666666666666666,0,0,0,CLEAR +RDJGLLICXDHJDY-UHFFFAOYSA-N,CC(C(=O)O)c1cccc(Oc2ccccc2)c1,242.27,0.89,0,4,4,CC(C(=O)O)c1cccc(Oc2ccccc2)c1,no match,no match,0.16666666666666666,0,0,0,CLEAR +XNUNVQKARNSSEO-UHFFFAOYSA-N,CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1,422.58,0.80,0,5,1,CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1,no match,no match,0.22580645161290322,0,0,0,CLEAR +MEDCLNYIYBERKO-UHFFFAOYSA-N,Cc1cc(C)c(N)c(C#Cc2cccc(F)c2)n1,240.28,0.72,0,0,2,Cc1cc(C)c(N)c(C#Cc2cccc(F)c2)n1,no match,no match,0.1111111111111111,0,0,0,CLEAR +XBRWELTXMQSEIN-UHFFFAOYSA-N,CCCCOc1c(OCCCC)c(=O)c1=O,226.27,0.50,0,8,2,CCCCOc1c(OCCCC)c(=O)c1=O,no match,no match,0.25,0,0,0,CLEAR +WRLGYAWRGXKSKG-UHFFFAOYSA-M,CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O.[Na+],254.22,0.74,0,2,4,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,no match,no match,0.29411764705882354,0,0,0,CLEAR +RMMXLENWKUUMAY-UHFFFAOYSA-N,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,514.63,0.24,2,7,4,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,no match,no match,0.15384615384615385,0,0,0,CLEAR +VVZNCSHIBODHMZ-UZLBHIALSA-N,N#Cc1ccc2c(c1)[C@H]1CCCN(C(=O)c3ccc4[nH]cnc4c3)[C@H]1C2,342.40,0.74,0,1,2,N#Cc1ccc2c(c1)[C@H]1CCCN(C(=O)c3ccc4[nH]cnc4c3)[C@H]1C2,no match,no match,0.19230769230769232,0,0,0,CLEAR +FWLKKPKZQYVAFR-LVEZLNDCSA-N,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O,534.57,0.79,0,5,4,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21,no match,no match,0.22727272727272727,0,0,0,CLEAR +GXALXAKNHIROPE-QAQDUYKDSA-N,O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1,455.48,0.44,1,6,3,O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1,no match,no match,0.15151515151515152,0,0,0,CLEAR +CEUORZQYGODEFX-UHFFFAOYSA-N,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,448.39,0.61,0,7,4,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,no match,no match,0.16666666666666666,0,0,0,CLEAR +KGERZPVQIRYWRK-GDLZYMKVSA-N,Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1,495.63,0.35,1,5,1,Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1,no match,no match,0.1891891891891892,0,0,0,CLEAR +IWXUVYOOUMLUTQ-CZUORRHYSA-N,C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1,395.47,0.71,0,4,2,C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1,no match,no match,0.3103448275862069,0,0,0,CLEAR +NYDXNILOWQXUOF-GXKRWWSZSA-L,Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c2c(=O)[nH]1.[Na+].[Na+],471.38,0.29,1,9,4,Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1,no match,no match,0.3548387096774194,0,0,0,CLEAR +UVOIBTBFPOZKGP-UHFFFAOYSA-N,CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2,340.49,0.73,0,5,4,CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2,no match,no match,0.125,0,0,0,CLEAR +PHRDGRSMZPOCAB-UHFFFAOYSA-N,CCN1CCC(c2cc(F)cc(S(C)(=O)=O)c2)CC1,285.38,0.86,0,3,1,CCN1CCC(c2cc(F)cc(S(C)(=O)=O)c2)CC1,no match,no match,0.15789473684210525,0,0,0,CLEAR +NFIGDBFIDKDNIG-UHFFFAOYSA-N,CC(C)Oc1ncc(-c2nc(-c3cccc4c3ccn4CCCC(=O)O)no2)cc1Cl,440.89,0.41,1,8,1,CC(C)Oc1ncc(-c2nc(-c3cccc4c3ccn4CCCC(=O)O)no2)cc1Cl,no match,no match,0.25806451612903225,0,0,0,CLEAR +WTERNLDOAPYGJD-SFHVURJKSA-N,C[C@](C#N)(COc1cc(C#N)ccc1C(F)(F)F)NC(=O)c1ccc(SC(F)(F)F)cc1,473.40,0.46,1,6,1,C[C@](C#N)(COc1cc(C#N)ccc1C(F)(F)F)NC(=O)c1ccc(SC(F)(F)F)cc1,no match,no match,0.15625,0,0,0,CLEAR +SDBHDSZKNVDKNU-UHFFFAOYSA-N,CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1.Cl.Cl,505.96,0.45,1,5,4,CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1,no match,no match,0.06451612903225806,0,0,0,CLEAR +RTGDFNSFWBGLEC-SYZQJQIISA-N,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2,433.50,0.47,0,9,4,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2,no match,no match,0.25806451612903225,0,0,0,CLEAR +YOVVNQKCSKSHKT-HNNXBMFYSA-N,Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12,498.61,0.52,1,5,2,Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12,no match,no match,0.3142857142857143,0,0,0,CLEAR +JGRXMPYUTJLTKT-UHFFFAOYSA-N,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O,306.71,0.80,0,4,3,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O,no match,no match,0.2857142857142857,0,0,0,CLEAR +WSEQXVZVJXJVFP-FQEVSTJZSA-N,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,324.40,0.84,0,5,4,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,no match,no match,0.125,0,0,0,CLEAR +OFBIFZUFASYYRE-UHFFFAOYSA-N,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,303.29,0.79,0,2,4,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,no match,no match,0.2727272727272727,0,0,0,CLEAR +MJIHNNLFOKEZEW-UHFFFAOYSA-N,Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1,369.37,0.75,0,5,4,Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1,no match,no match,0.2,0,0,0,CLEAR +NXQGEDVQXVTCDA-UHFFFAOYSA-N,CN(C)CCCOc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1,409.51,0.47,0,7,2,CN(C)CCCOc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1,no match,no match,0.20689655172413793,0,0,0,CLEAR +JIRYWFYYBBRJAN-ZFWWWQNUSA-N,CN(C)C[C@@H]1CCCC[C@H]1c1cccc(O)c1,233.35,0.87,0,3,2,CN(C)C[C@@H]1CCCC[C@H]1c1cccc(O)c1,no match,no match,0.11764705882352941,0,0,0,CLEAR +RMHMFHUVIITRHF-UHFFFAOYSA-N,CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,351.41,0.89,0,2,4,CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,no match,no match,0.2692307692307692,0,0,0,CLEAR +PDIMOTRDGUQMNY-UHFFFAOYSA-N,O=S1(=O)c2ccc(F)cc2Oc2cc(OCC(F)(F)F)ccc21,348.27,0.52,0,2,1,O=S1(=O)c2ccc(F)cc2Oc2cc(OCC(F)(F)F)ccc21,no match,no match,0.17391304347826086,0,0,0,CLEAR +ASUTZQLVASHGKV-JDFRZJQESA-N,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2,287.36,0.80,0,1,4,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2,no match,no match,0.19047619047619047,0,0,0,CLEAR +ILUPZUOBHCUBKB-UHFFFAOYSA-N,Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1,478.49,0.48,1,7,2,Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1,no match,no match,0.18181818181818182,0,0,0,CLEAR +LBHLFPGPEGDCJG-UHFFFAOYSA-N,COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1,463.50,0.41,1,9,4,COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1,no match,no match,0.18181818181818182,0,0,0,CLEAR +JJWLXRKVUJDJKG-UHFFFAOYSA-N,O=c1[nH]c(C2CCCN2)nc2c1oc1ccc(Cl)cc12,289.72,0.72,0,1,2,O=c1[nH]c(C2CCCN2)nc2c1oc1ccc(Cl)cc12,no match,no match,0.25,0,0,0,CLEAR +XROFSGVHHSJMMG-UHFFFAOYSA-N,CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(O)c1.Cl,428.96,0.83,0,4,2,CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(O)c1,no match,no match,0.1724137931034483,0,0,0,CLEAR +OEKWJQXRCDYSHL-FNOIDJSQSA-N,CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1,522.58,0.23,2,10,4,CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1,no match,no match,0.2777777777777778,0,0,0,CLEAR +SBNFWQZLDJGRLK-UHFFFAOYSA-N,CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C,350.46,0.49,1,6,4,CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C,no match,no match,0.11538461538461539,0,0,0,CLEAR +DDYUBCCTNHWSQM-UHFFFAOYSA-N,COc1ccc(C(CC(N)=O)N2C(=O)c3ccccc3C2=O)cc1OC1CCCC1,408.45,0.71,0,7,2,COc1ccc(C(CC(N)=O)N2C(=O)c3ccccc3C2=O)cc1OC1CCCC1,no match,no match,0.23333333333333334,0,0,0,CLEAR +OICFWWJHIMKBCD-VALQNVSPSA-N,C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1.Cl,456.99,0.76,0,4,4,C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1,no match,no match,0.12903225806451613,0,0,0,CLEAR +NETZHAKZCGBWSS-CEDHKZHLSA-N,Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314,357.45,0.75,0,2,4,Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314,no match,no match,0.19230769230769232,0,0,0,CLEAR +OJGDCBLYJGHCIH-UHFFFAOYSA-N,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1,376.14,0.78,0,3,4,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1,no match,no match,0.1111111111111111,0,0,0,CLEAR +BLSQLHNBWJLIBQ-OZXSUGGESA-N,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,532.47,0.42,1,8,4,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,no match,no match,0.2222222222222222,0,0,0,CLEAR +YIMYDTCOUQIDMT-SNAWJCMRSA-N,COC(=O)/C=C/C(=O)OCCN1C(=O)CCC1=O,255.23,0.37,0,5,4,COC(=O)/C=C/C(=O)OCCN1C(=O)CCC1=O,no match,no match,0.3888888888888889,0,0,0,CLEAR +GLPUBCPQWZZFNJ-UHFFFAOYSA-N,CC(O)C(=O)O.OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,401.55,0.83,0,5,4,CC(O)C(=O)O.OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,no match,no match,0.1724137931034483,0,0,0,CLEAR +AMFDITJFBUXZQN-KUBHLMPHSA-N,Nc1ncnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12,265.27,0.38,1,2,1,Nc1ncnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12,no match,no match,0.42105263157894735,0,0,0,CLEAR +VVECGOCJFKTUAX-HUYCHCPVSA-N,CNc1ccc(-c2nc3ccc(O)cc3s2)cc1[18F],273.32,0.75,0,2,4,CNc1ccc(-c2nc3ccc(O)cc3s2)cc1[18F],no match,no match,0.15789473684210525,0,0,0,CLEAR +CNEWKIDCGDXBDE-UHFFFAOYSA-N,FC(F)(F)c1cccc(C2=CCN(CCc3ccc(-c4ccccc4)cc3)CC2)c1,407.48,0.45,1,5,2,FC(F)(F)c1cccc(C2=CCN(CCc3ccc(-c4ccccc4)cc3)CC2)c1,no match,no match,0.03333333333333333,0,0,0,CLEAR +QWLNINWUBHHOLU-UHFFFAOYSA-N,Cn1c(=O)c(C(=O)NCCO)c(O)c2ncc(Cc3ccc(F)cc3)cc21,371.37,0.62,0,5,2,Cn1c(=O)c(C(=O)NCCO)c(O)c2ncc(Cc3ccc(F)cc3)cc21,no match,no match,0.25925925925925924,0,0,0,CLEAR +GTUIQNHJSXQMKW-UHFFFAOYSA-N,O=C(c1ccc(Cl)o1)N1CC2CNCC2C1,240.69,0.80,0,1,2,O=C(c1ccc(Cl)o1)N1CC2CNCC2C1,no match,no match,0.25,0,0,0,CLEAR 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match,no match,0.4,0,0,0,CLEAR +QYSPLQLAKJAUJT-UHFFFAOYSA-N,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,331.35,0.87,0,2,4,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,no match,no match,0.30434782608695654,0,0,0,CLEAR +KEJICOXJTRHYAK-XFULWGLBSA-N,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O.O=C(O)c1ccccc1,461.52,0.87,0,3,4,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O.O=C(O)c1ccccc1,no match,no match,0.2647058823529412,0,0,0,CLEAR +LAKQPSQCICNZII-NOHGZBONSA-N,O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cccc(Cl)c3-c3nnn[nH]3)CC[C@H]2CN1,377.83,0.75,0,4,2,O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cccc(Cl)c3-c3nnn[nH]3)CC[C@H]2CN1,no match,no match,0.3076923076923077,0,0,0,CLEAR +SOLIIYNRSAWTSQ-UHFFFAOYSA-N,O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12,389.84,0.40,0,5,1,O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12,no match,no match,0.17857142857142858,0,0,0,CLEAR +YJYPHIXNFHFHND-UHFFFAOYSA-N,COc1ccc2cccc(CCNC(C)=O)c2c1,243.31,0.90,0,4,4,COc1ccc2cccc(CCNC(C)=O)c2c1,no match,no match,0.16666666666666666,0,0,0,CLEAR +VHKVKWTWHZUFIA-DGOKBZBKSA-N,C[C@H](N)Cc1ccccc1.O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O,345.35,0.65,0,2,4,C[C@H](N)Cc1ccccc1.O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O,no match,no match,0.375,0,0,0,CLEAR +UNZMYCAEMNVPHX-UHFFFAOYSA-M,Nc1ccc(C(=O)NCC(=O)[O-])cc1.[Na+],216.17,0.59,0,3,4,Nc1ccc(C(=O)NCC(=O)O)cc1,no match,no match,0.35714285714285715,0,0,0,CLEAR +VFTRKSBEFQDZKX-UHFFFAOYSA-N,c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1,246.31,0.53,0,2,3,c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1,no match,no match,0.10526315789473684,0,0,0,CLEAR +IDBPHNDTYPBSNI-UHFFFAOYSA-N,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1,416.53,0.61,0,9,4,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1,no match,no match,0.3,0,0,0,CLEAR +AULLTYAISZREAX-UHFFFAOYSA-N,COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCn2ccnn2)CC1,406.92,0.65,0,8,1,COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCn2ccnn2)CC1,no match,no match,0.2857142857142857,0,0,0,CLEAR +XQSPYNMVSIKCOC-NTSWFWBYSA-N,Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F,247.25,0.73,0,2,4,Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F,no match,no match,0.375,0,0,0,CLEAR +RPYIKXHIQXRXEM-WLHGVMLRSA-N,N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F.O=C(O)/C=C/C(=O)O,517.97,0.70,0,4,2,N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F,no match,no match,0.18518518518518517,0,0,0,CLEAR +KVHHQGIIZCJATJ-UHFFFAOYSA-N,CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1,255.79,0.87,0,5,4,CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1,no match,no match,0.11764705882352941,0,0,0,CLEAR +WKSAUQYGYAYLPV-UHFFFAOYSA-N,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,248.72,0.86,0,2,4,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,no match,no match,0.23529411764705882,0,0,0,CLEAR +XRYJULCDUUATMC-CYBMUJFWSA-N,C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1,330.39,0.51,0,4,1,C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1,no match,no match,0.2,0,0,0,CLEAR +CTPOHARTNNSRSR-APJZLKAGSA-N,CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O,398.50,0.46,0,8,3,CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O,no match,no match,0.1724137931034483,0,0,0,CLEAR +QCHFTSOMWOSFHM-WPRPVWTQSA-N,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,208.26,0.70,0,3,4,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,no match,no match,0.26666666666666666,0,0,0,CLEAR +WPMJNLCLKAKMLA-VVPTUSLJSA-N,CC(C)(C)C#Cc1cc(N(C(=O)[C@H]2CC[C@H](C)CC2)[C@H]2CC[C@H](O)CC2)c(C(=O)O)s1,445.63,0.62,1,4,2,CC(C)(C)C#Cc1cc(N(C(=O)[C@H]2CC[C@H](C)CC2)[C@H]2CC[C@H](O)CC2)c(C(=O)O)s1,no match,no match,0.16129032258064516,0,0,0,CLEAR +YCVGLKWJKIKVBI-MJGOQNOKSA-N,CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12,394.52,0.49,0,7,1,CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12,no match,no match,0.2413793103448276,0,0,0,CLEAR +GHOKWGTUZJEAQD-ZETCQYMHSA-N,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O,219.24,0.46,0,6,4,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O,no match,no match,0.4,0,0,0,CLEAR +CQJSAKJMCVSEGU-UHFFFAOYSA-N,CN(C)CCCN1c2ccccc2Sc2cccnc21.Cl,321.88,0.85,0,4,4,CN(C)CCCN1c2ccccc2Sc2cccnc21,no match,no match,0.15,0,0,0,CLEAR +UFSKUSARDNFIRC-UHFFFAOYSA-N,Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1,452.41,0.58,0,5,4,Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1,no match,no match,0.21212121212121213,0,0,0,CLEAR +BIFMNMPSIYHKDN-FJXQXJEOSA-N,C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1.Cl,304.73,0.54,0,3,4,C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,no match,no match,0.42105263157894735,0,0,0,CLEAR +QZULPCPLWGCGSL-UHFFFAOYSA-N,CN(C)CCOc1ccccc1-c1nc(-c2ccccc2)no1,309.37,0.70,0,6,1,CN(C)CCOc1ccccc1-c1nc(-c2ccccc2)no1,no match,no match,0.21739130434782608,0,0,0,CLEAR +AYJRTVVIBJSSKN-UHFFFAOYSA-N,CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1,456.57,0.53,0,7,2,CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1,no match,no match,0.25,0,0,0,CLEAR +RXRGZNYSEHTMHC-BQBZGAKWSA-N,Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1,213.19,0.63,0,2,2,Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1,no match,no match,0.4666666666666667,0,0,0,CLEAR +PTVWPYVOOKLBCG-UHFFFAOYSA-N,OCC(O)CN1CCN(c2ccccc2)CC1,236.32,0.78,0,4,3,OCC(O)CN1CCN(c2ccccc2)CC1,no match,no match,0.23529411764705882,0,0,0,CLEAR +HWJYJKAURRIWJM-GKVSMKOHSA-N,Cn1ncc(S(=O)(=O)N2CC[C@H]3Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)n1,589.58,0.26,1,5,1,Cn1ncc(S(=O)(=O)N2CC[C@H]3Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)n1,no match,no match,0.24390243902439024,0,0,0,CLEAR +JFHROPTYMMSOLG-UHFFFAOYSA-N,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1,518.60,0.38,1,7,2,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1,no match,no match,0.24324324324324326,0,0,0,CLEAR +VIROVYVQCGLCII-UHFFFAOYSA-N,CCC1(CCC(C)C)C(=O)N=C(O)NC1=O,226.28,0.71,0,4,4,CCC1(CCC(C)C)C(=O)N=C(O)NC1=O,no match,no match,0.3125,0,0,0,CLEAR +GJJFMKBJSRMPLA-UHFFFAOYSA-N,CCN(CC)C(=O)C1(c2ccccc2)CC1CN,246.35,0.86,0,5,4,CCN(CC)C(=O)C1(c2ccccc2)CC1CN,no match,no match,0.16666666666666666,0,0,0,CLEAR +ZVQUCWXZCKWZBP-CQSZACIVSA-N,COc1cccc([C@@H](C)NCCCc2ccccc2Cl)c1,303.83,0.75,0,7,2,COc1cccc([C@@H](C)NCCCc2ccccc2Cl)c1,no match,no match,0.09523809523809523,0,0,0,CLEAR +VDZZYOJYLLNBTD-UHFFFAOYSA-N,COc1cc(OC)c(F)c(COc2cnc(Nc3cnn(CCO)c3)nc2)c1F,407.38,0.56,0,9,1,COc1cc(OC)c(F)c(COc2cnc(Nc3cnn(CCO)c3)nc2)c1F,no match,no match,0.3103448275862069,0,0,0,CLEAR +NPDLTEZXGWRMLQ-UHFFFAOYSA-N,Cc1ccc(-c2ccc(OC3CN4CCC3CC4)cn2)cc1,294.40,0.87,0,3,2,Cc1ccc(-c2ccc(OC3CN4CCC3CC4)cn2)cc1,no match,no match,0.13636363636363635,0,0,0,CLEAR +UPSPUYADGBWSHF-UHFFFAOYSA-N,Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1,257.29,0.85,0,4,4,Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1,no match,no match,0.21052631578947367,0,0,0,CLEAR +VENXSELNXQXCNT-YDYUUSCQSA-N,C[C@H](N)[C@H](O)c1cccc(O)c1.O=C(O)C(O)C(O)C(=O)O,317.29,0.61,0,2,4,C[C@H](N)[C@H](O)c1cccc(O)c1,no match,no match,0.25,0,0,0,CLEAR +DCERVXIINVUMKU-UHFFFAOYSA-N,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.OCCN1CCCC1,411.33,0.88,0,4,4,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.OCCN1CCCC1,no match,no match,0.18518518518518517,0,0,0,CLEAR +MZDKLVOWGIOKTN-UHFFFAOYSA-N,CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O,507.50,0.44,1,7,1,CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O,no match,no match,0.2857142857142857,0,0,0,CLEAR +VCIBGDSRPUOBOG-QFIPXVFZSA-N,CN1Cc2cc(-c3ccc(N)nn3)ccc2[C@H](c2ccc3ccccc3c2)C1,366.47,0.57,0,2,2,CN1Cc2cc(-c3ccc(N)nn3)ccc2[C@H](c2ccc3ccccc3c2)C1,no match,no match,0.14285714285714285,0,0,0,CLEAR +XKUZMIUSBMCVPP-UHFFFAOYSA-N,O=C(c1cccnc1-c1ccncc1)N1CCC(O)(Cc2ccccc2)CC1,373.46,0.76,0,4,3,O=C(c1cccnc1-c1ccncc1)N1CCC(O)(Cc2ccccc2)CC1,no match,no match,0.17857142857142858,0,0,0,CLEAR +AXRCEOKUDYDWLF-UHFFFAOYSA-N,Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21,515.62,0.34,1,5,3,Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21,no match,no match,0.1794871794871795,0,0,0,CLEAR +POERAARDVFVDLO-QGZVFWFLSA-N,Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(C)(C)O)cn3)[C@H](C)C2)c1C,432.57,0.66,0,5,1,Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(C)(C)O)cn3)[C@H](C)C2)c1C,no match,no match,0.21875,0,0,0,CLEAR +WFWLQNSHRPWKFK-UHFFFAOYSA-N,O=c1[nH]c(=O)n(C2CCCO2)cc1F,200.17,0.69,0,1,4,O=c1[nH]c(=O)n(C2CCCO2)cc1F,no match,no match,0.35714285714285715,0,0,0,CLEAR +SOFQDLYSFOWTJX-UHFFFAOYSA-N,CC(N)Cc1ccccc1.O=S(=O)(O)O,233.29,0.65,0,2,4,CC(N)Cc1ccccc1,no match,no match,0.1,0,0,0,CLEAR +HLUKNZUABFFNQS-ZMBIFBSDSA-N,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2.Cl,505.06,0.53,0,10,4,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2,no match,no match,0.20588235294117646,0,0,0,CLEAR +VMIYHDSEFNYJSL-UHFFFAOYSA-N,O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1,316.16,0.88,0,1,4,O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1,no match,no match,0.21052631578947367,0,0,0,CLEAR +RXSARIJMSJWJLZ-CIAYNJNFSA-N,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.O,784.93,0.35,2,7,3,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1,no match,no match,0.2777777777777778,0,0,0,CLEAR +UEPXBTCUIIGYCY-UHFFFAOYSA-N,Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1,502.49,0.51,1,7,2,Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1,no match,no match,0.2222222222222222,0,0,0,CLEAR +UXBPQRGCVJOTNT-COBSGTNCSA-N,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1.Cl,389.97,0.65,0,8,4,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1,no match,no match,0.11538461538461539,0,0,0,CLEAR +MQOBSOSZFYZQOK-UHFFFAOYSA-N,CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O,318.76,0.85,0,5,4,CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O,no match,no match,0.18181818181818182,0,0,0,CLEAR +KPYSYYIEGFHWSV-QMMMGPOBSA-N,NC[C@H](CC(=O)O)c1ccc(Cl)cc1,213.66,0.80,0,4,3,NC[C@H](CC(=O)O)c1ccc(Cl)cc1,no match,no match,0.21428571428571427,0,0,0,CLEAR +BLIJXOOIHRSQRB-PXYINDEMSA-N,CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1,398.85,0.59,0,6,4,CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1,no match,no match,0.2857142857142857,0,0,0,CLEAR +BGRJTUBHPOOWDU-UHFFFAOYSA-N,CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,341.43,0.79,0,6,4,CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,no match,no match,0.30434782608695654,0,0,0,CLEAR +DBAKFASWICGISY-DASCVMRKSA-N,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O,390.87,0.82,0,5,4,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,no match,no match,0.10526315789473684,0,0,0,CLEAR +UNDKJUKLBNARIZ-UHFFFAOYSA-N,Cl.O=c1[nH]c(C2CCCN2)nc2c1oc1ccc(Cl)cc12,326.18,0.72,0,1,2,O=c1[nH]c(C2CCCN2)nc2c1oc1ccc(Cl)cc12,no match,no match,0.25,0,0,0,CLEAR +LBSFSRMTJJPTCW-DSXUQNDKSA-N,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.Cl,360.89,0.88,0,4,4,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,no match,no match,0.16666666666666666,0,0,0,CLEAR +LBWQSAZEYIZZCE-SNVBAGLBSA-N,CC[C@@H](C)Nc1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12,340.43,0.77,0,5,3,CC[C@@H](C)Nc1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12,no match,no match,0.28,0,0,0,CLEAR +COWBUPJEEDYWKD-UHFFFAOYSA-N,CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F.Cl.Cl.O,503.37,0.49,0,4,4,CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F,no match,no match,0.22580645161290322,0,0,0,CLEAR +DNTGGZPQPQTDQF-XBXARRHUSA-N,C/C=C/C(=O)N(CC)c1ccccc1C,203.28,0.69,0,3,4,C/C=C/C(=O)N(CC)c1ccccc1C,no match,no match,0.13333333333333333,0,0,0,CLEAR +SERHTTSLBVGRBY-UHFFFAOYSA-N,CCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1,336.61,0.51,1,10,2,CCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1,no match,no match,0.08333333333333333,0,0,0,CLEAR +HEFNNWSXXWATRW-UHFFFAOYSA-N,CC(C)Cc1ccc(C(C)C(=O)O)cc1,206.28,0.82,0,4,4,CC(C)Cc1ccc(C(C)C(=O)O)cc1,no match,no match,0.13333333333333333,0,0,0,CLEAR +KQPKPCNLIDLUMF-UHFFFAOYSA-N,C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O,238.29,0.56,0,5,4,C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O,no match,no match,0.29411764705882354,0,0,0,CLEAR +KMZQAVXSMUKBPD-DJWKRKHSSA-N,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1,431.56,0.55,0,11,3,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1,no match,no match,0.23333333333333334,0,0,0,CLEAR +SQUNAWUMZGQQJD-UHFFFAOYSA-N,CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1,259.39,0.75,0,5,3,CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1,no match,no match,0.10526315789473684,0,0,0,CLEAR +RZKDEGZIFSJVNA-IBGZPJMESA-N,C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1,424.56,0.75,0,6,3,C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1,no match,no match,0.16129032258064516,0,0,0,CLEAR +AMKVXSZCKVJAGH-UHFFFAOYSA-N,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1,335.47,0.88,0,5,4,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1,no match,no match,0.21739130434782608,0,0,0,CLEAR +OPAHEYNNJWPQPX-RCDICMHDSA-N,C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,437.48,0.49,0,6,1,C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,no match,no match,0.1935483870967742,0,0,0,CLEAR +HTCJUBZBSJQWBW-CQSZACIVSA-N,CCCC[C@](C)(CO)Nc1nc(N)nc2cc(F)cnc12,293.35,0.75,0,6,2,CCCC[C@](C)(CO)Nc1nc(N)nc2cc(F)cnc12,no match,no match,0.2857142857142857,0,0,0,CLEAR +BNRNXUUZRGQAQC-UHFFFAOYSA-N,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12,474.59,0.55,0,7,4,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12,no match,no match,0.30303030303030304,0,0,0,CLEAR +WFXFYZULCQKPIP-UHFFFAOYSA-N,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC.Cl,419.87,0.73,0,4,4,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,no match,no match,0.32142857142857145,0,0,0,CLEAR +SXNZJEKZKUJFLV-UHFFFAOYSA-N,Nc1c2c(nc3c1CCCC3)CCCC2.O=C(O)CCC(=O)O,320.39,0.70,0,0,3,Nc1c2c(nc3c1CCCC3)CCCC2.O=C(O)CCC(=O)O,no match,no match,0.2608695652173913,0,0,0,CLEAR +FJNRUWDGCVDXLU-UHFFFAOYSA-N,Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1.O=[N+]([O-])O,518.42,0.28,1,8,4,Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1,no match,no match,0.1,0,0,0,CLEAR +ISOCDPQFIXDIMS-UHFFFAOYSA-N,O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCN1,444.54,0.54,0,6,1,O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCN1,no match,no match,0.24242424242424243,0,0,0,CLEAR +CLEFVPILGAPOTG-NSHDSACASA-N,C[C@H](Oc1cc2cc(F)ccc2nc1N)c1[nH]c(=O)ccc1-n1cccn1,365.37,0.58,0,4,1,C[C@H](Oc1cc2cc(F)ccc2nc1N)c1[nH]c(=O)ccc1-n1cccn1,no match,no match,0.25925925925925924,0,0,0,CLEAR +VOGXDRFFBBLZBT-AAQCHOMXSA-N,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)O,374.57,0.23,1,17,2,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)O,no match,no match,0.1111111111111111,0,0,0,CLEAR +OGSBUKJUDHAQEA-WMCAAGNKSA-N,C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,477.48,0.26,0,10,4,C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,no match,no match,0.34285714285714286,0,0,0,CLEAR +WFXURHIXPXVPGM-UHFFFAOYSA-N,CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12.O=C(O)C(O)C(O)C(=O)O,411.45,0.75,0,1,4,CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12,no match,no match,0.05,0,0,0,CLEAR +DQDZQHMCPDUUPC-UHFFFAOYSA-N,COc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(OC)n1.[Na+],332.32,0.79,0,5,4,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,no match,no match,0.38095238095238093,0,0,0,CLEAR +KDLHYOMCWBWLMM-UHFFFAOYSA-N,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl.Cl.O,481.90,0.56,1,5,4,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1,no match,no match,0.07142857142857142,0,0,0,CLEAR +NJMYODHXAKYRHW-DVZOWYKESA-N,OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,434.53,0.63,0,5,3,OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,no match,no match,0.1,0,0,0,CLEAR +GFPPXZDRVCSVNR-UHFFFAOYSA-N,Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F,426.42,0.68,0,5,3,Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F,no match,no match,0.20689655172413793,0,0,0,CLEAR +DQJDBUPLRMRBAB-WZTVWXICSA-N,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1,503.34,0.76,0,2,4,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1,no match,no match,0.30303030303030304,0,0,0,CLEAR +STZYTFJPGGDRJD-NHUWBDDWSA-N,C=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2C[C@@H]3CC[C@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,517.78,0.40,2,5,4,C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,no match,no match,0.1388888888888889,0,0,0,CLEAR +QESHSZWKJULSAR-UHFFFAOYSA-N,O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1CCO,383.75,0.64,0,3,2,O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1CCO,no match,no match,0.15384615384615385,0,0,0,CLEAR +BWTNNZPNKQIADY-UHFFFAOYSA-N,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cl,569.03,0.39,1,4,4,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,no match,no match,0.1794871794871795,0,0,0,CLEAR +RONZAEMNMFQXRA-UHFFFAOYSA-N,CN1CCN2c3ncccc3Cc3ccccc3C2C1,265.36,0.73,0,0,4,CN1CCN2c3ncccc3Cc3ccccc3C2C1,no match,no match,0.15,0,0,0,CLEAR +PRGUDWLMFLCODA-UHFFFAOYSA-N,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N.Cl,344.88,0.41,0,10,4,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N,no match,no match,0.22727272727272727,0,0,0,CLEAR +XTNGUQKDFGDXSJ-ZXGKGEBGSA-N,Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1,444.52,0.49,0,5,4,Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1,no match,no match,0.16129032258064516,0,0,0,CLEAR +PLGQWYOULXPJRE-UHFFFAOYSA-N,CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1.Cl,466.02,0.34,0,13,4,CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1,no match,no match,0.1935483870967742,0,0,0,CLEAR +NRPQELCNMADTOZ-OAQYLSRUSA-N,C[C@H](CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1,483.57,0.53,0,6,3,C[C@H](CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1,no match,no match,0.2222222222222222,0,0,0,CLEAR +WVUNYSQLFKLYNI-AATRIKPKSA-N,CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,467.93,0.45,1,8,2,CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,no match,no match,0.21212121212121213,0,0,0,CLEAR +XPPBBJCBDOEXDN-UHFFFAOYSA-N,CC(C)(C)Cn1c(N)nc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3)nc21,420.54,0.45,1,3,2,CC(C)(C)Cn1c(N)nc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3)nc21,no match,no match,0.1935483870967742,0,0,0,CLEAR +IBYCYJFUEJQSMK-UHFFFAOYSA-N,CCNC1=Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1,300.79,0.90,0,2,3,CCNC1=Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1,no match,no match,0.14285714285714285,0,0,0,CLEAR +OYIKARCXOQLFHF-UHFFFAOYSA-N,CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1,359.33,0.78,0,4,2,CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1,no match,no match,0.20833333333333334,0,0,0,CLEAR +OZOGDCZJYVSUBR-UHFFFAOYSA-N,FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1,338.72,0.68,1,3,2,FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1,no match,no match,0.13043478260869565,0,0,0,CLEAR +QINPEPAQOBZPOF-UHFFFAOYSA-N,COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1,541.03,0.25,1,8,2,COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1,no match,no match,0.2702702702702703,0,0,0,CLEAR +ZQDWXGKKHFNSQK-UHFFFAOYSA-N,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,374.91,0.72,0,8,4,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,no match,no match,0.15384615384615385,0,0,0,CLEAR +ULYONBAOIMCNEH-HNNXBMFYSA-N,COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21,359.71,0.80,0,2,3,COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21,no match,no match,0.125,0,0,0,CLEAR +YBXRSCXGRPSTMW-CYBMUJFWSA-N,C[C@@H]1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1,375.44,0.59,0,3,1,C[C@@H]1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1,no match,no match,0.2857142857142857,0,0,0,CLEAR +CJOFXWAVKWHTFT-XSFVSMFZSA-N,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1,318.34,0.43,0,9,4,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1,no match,no match,0.18181818181818182,0,0,0,CLEAR +KRTIYQIPSAGSBP-KLAILNCOSA-N,C[C@@H](C(=O)Nc1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1,410.92,0.53,1,4,3,C[C@@H](C(=O)Nc1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1,no match,no match,0.10344827586206896,0,0,0,CLEAR +RHBRMCOKKKZVRY-ITLPAZOVSA-N,Cl.O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,377.87,0.85,0,2,4,O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,no match,no match,0.2,0,0,0,CLEAR +OYFMQDVLFYKOPZ-UHFFFAOYSA-N,COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1F,395.39,0.47,0,5,2,COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1F,no match,no match,0.27586206896551724,0,0,0,CLEAR +PLVGDGRBPMVYPB-FDUHJNRSSA-N,CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(C)n1,494.59,0.66,0,6,3,CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(C)n1,no match,no match,0.25,0,0,0,CLEAR +DXGLGDHPHMLXJC-UHFFFAOYSA-N,COc1ccc(C(=O)c2ccccc2)c(O)c1,228.25,0.82,0,3,4,COc1ccc(C(=O)c2ccccc2)c(O)c1,no match,no match,0.17647058823529413,0,0,0,CLEAR +ONDPWWDPQDCQNJ-UHFFFAOYSA-N,CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21.O=P(O)(O)O.O=P(O)(O)O,569.45,0.63,0,5,3,CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21,no match,no match,0.21428571428571427,0,0,0,CLEAR +JWNPDZNEKVCWMY-VQHVLOKHSA-N,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,557.05,0.22,2,11,4,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,no match,no match,0.225,0,0,0,CLEAR +XDXHAEQXIBQUEZ-UHFFFAOYSA-N,CCCN(CCC)CCc1cccc2c1CC(=O)N2.Cl,296.84,0.82,0,7,4,CCCN(CCC)CCc1cccc2c1CC(=O)N2,no match,no match,0.15789473684210525,0,0,0,CLEAR +VWBQYTRBTXKKOG-IYNICTALSA-M,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+],446.52,0.40,0,10,4,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,no match,no match,0.23333333333333334,0,0,0,CLEAR +RRGUKTPIGVIEKM-UHFFFAOYSA-N,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,369.47,0.76,0,7,4,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,no match,no match,0.25925925925925924,0,0,0,CLEAR +DURULFYMVIFBIR-UHFFFAOYSA-N,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,266.34,0.70,0,7,4,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,no match,no match,0.2631578947368421,0,0,0,CLEAR +UYGONJYYUKVHDD-UHFFFAOYSA-N,Cn1cc([S+](C)[O-])c(=O)c2ccc(F)cc21,239.27,0.75,0,1,4,Cn1cc([S+](C)[O-])c(=O)c2ccc(F)cc21,no match,no match,0.1875,0,0,0,CLEAR +DKULOVKANLVDEA-UHFFFAOYSA-N,NS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1,546.20,0.41,1,8,3,NS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1,no match,no match,0.3448275862068966,0,0,0,CLEAR +GITPCGSPKUQZTE-UHFFFAOYSA-N,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC.Cl,330.86,0.56,0,9,4,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC,no match,no match,0.23809523809523808,0,0,0,CLEAR +IKRKQQLJYBAPQT-UHFFFAOYSA-N,O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O,332.31,0.70,0,6,3,O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O,no match,no match,0.3333333333333333,0,0,0,CLEAR +GECHUMIMRBOMGK-UHFFFAOYSA-N,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,249.30,0.81,0,3,4,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,no match,no match,0.29411764705882354,0,0,0,CLEAR +QUIJNHUBAXPXFS-XLJNKUFUSA-N,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12,555.52,0.22,2,8,4,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12,no match,no match,0.10810810810810811,0,0,0,CLEAR +JHDZMASHNBKTPS-UHFFFAOYSA-N,Cc1nn(C)cc1CN1CCC(c2ccc(C(=O)Nc3ccccc3N)cc2)CC1,403.53,0.63,0,5,1,Cc1nn(C)cc1CN1CCC(c2ccc(C(=O)Nc3ccccc3N)cc2)CC1,no match,no match,0.2,0,0,0,CLEAR +MSIIJNOQQWRTFC-GGAORHGYSA-N,CCCCC[C@H](O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)OC(C)C)s2)cc1,473.64,0.32,1,12,2,CCCCC[C@H](O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)OC(C)C)s2)cc1,no match,no match,0.18181818181818182,0,0,0,CLEAR +BPZSYCZIITTYBL-YJYMSZOUSA-N,COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1,344.41,0.41,0,9,4,COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1,no match,no match,0.24,0,0,0,CLEAR +OPIKUXLJQFYMSC-UHFFFAOYSA-N,CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1,392.50,0.83,0,4,2,CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1,no match,no match,0.1724137931034483,0,0,0,CLEAR +ODIUJYZERXVGEI-UHFFFAOYSA-N,O=C1Nc2cc3[nH]nc(-c4ccncc4)c3cc2CN1Cc1ccccc1,355.40,0.58,0,3,1,O=C1Nc2cc3[nH]nc(-c4ccncc4)c3cc2CN1Cc1ccccc1,no match,no match,0.2222222222222222,0,0,0,CLEAR +IEISBKIVLDXSMZ-UHFFFAOYSA-N,CN1CCC(CN2c3ccccc3Sc3ccccc32)C1.Cl,332.90,0.82,0,2,4,CN1CCC(CN2c3ccccc3Sc3ccccc32)C1,no match,no match,0.09523809523809523,0,0,0,CLEAR +KZIMLUFVKJLCCH-UHFFFAOYSA-N,O=C(O)CCCC(=O)NCCc1c[nH]cn1,225.25,0.62,0,7,3,O=C(O)CCCC(=O)NCCc1c[nH]cn1,no match,no match,0.375,0,0,0,CLEAR +UMZNDVASJKIQCB-SODJFYQGSA-N,CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.O.O.O=C(O)C(O)C(O)C(=O)O,443.49,0.77,0,0,4,CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13,no match,no match,0.10526315789473684,0,0,0,CLEAR +ODQWQRRAPPTVAG-UHFFFAOYSA-N,CN(C)CCC=C1c2ccccc2COc2ccccc21,279.38,0.84,0,3,4,CN(C)CCC=C1c2ccccc2COc2ccccc21,no match,no match,0.09523809523809523,0,0,0,CLEAR +JGPXDNKSIXAZEQ-SBBZOCNPSA-N,O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F,399.40,0.62,0,4,3,O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F,no match,no match,0.2413793103448276,0,0,0,CLEAR +UOVCGJXDGOGOCZ-UHFFFAOYSA-N,COc1cc2c(cc1F)C(c1ccccc1Cl)=Nc1c(n[nH]c1C)N2,356.79,0.54,0,2,1,COc1cc2c(cc1F)C(c1ccccc1Cl)=Nc1c(n[nH]c1C)N2,no match,no match,0.2,0,0,0,CLEAR +YVPUUUDAZYFFQT-UHFFFAOYSA-N,CN1CCN(c2cccc3[nH]c(=O)oc23)CC1,233.27,0.79,0,1,3,CN1CCN(c2cccc3[nH]c(=O)oc23)CC1,no match,no match,0.29411764705882354,0,0,0,CLEAR +JSDRRTOADPPCHY-HSQYWUDLSA-N,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O,438.52,0.58,0,9,4,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O,no match,no match,0.21875,0,0,0,CLEAR +ANCJYRJLOUSQBW-JJZGMWGRSA-N,N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2.O,427.84,0.81,0,3,2,N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2,no match,no match,0.21428571428571427,0,0,0,CLEAR +MKPLKVHSHYCHOC-AHTXBMBWSA-N,CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1,500.55,0.22,1,12,4,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O,no match,no match,0.17142857142857143,0,0,0,CLEAR +FTNWXGFYRHWUKG-UHFFFAOYSA-N,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.Cl,388.89,0.74,1,4,4,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,no match,no match,0.08333333333333333,0,0,0,CLEAR +WAOQONBSWFLFPE-VIFPVBQESA-N,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC,347.24,0.86,0,5,1,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC,no match,no match,0.22727272727272727,0,0,0,CLEAR +MQHIQUBXFFAOMK-UHFFFAOYSA-N,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O.Cl,473.99,0.49,0,5,4,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,no match,no match,0.2903225806451613,0,0,0,CLEAR +ITIHHRMYZPNGRC-QRPNPIFTSA-N,C[C@H]1CNCCc2ccc(Cl)cc21.Cl,232.15,0.67,0,0,4,C[C@H]1CNCCc2ccc(Cl)cc21,no match,no match,0.07692307692307693,0,0,0,CLEAR +OMPATGZMNFWVOH-UHFFFAOYSA-N,COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1,356.33,0.71,0,5,2,COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1,no match,no match,0.19230769230769232,0,0,0,CLEAR +WGEWUYACXPEFPO-AULYBMBSSA-N,CC(C)(C)S(=O)(=O)N[C@H]1CC[C@H](C(=O)Nc2ccc(C(F)(F)F)cn2)CC1,407.46,0.80,0,4,2,CC(C)(C)S(=O)(=O)N[C@H]1CC[C@H](C(=O)Nc2ccc(C(F)(F)F)cn2)CC1,no match,no match,0.2222222222222222,0,0,0,CLEAR +PWVXXGRKLHYWKM-LJQANCHMSA-N,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,382.53,0.71,0,6,4,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,no match,no match,0.14814814814814814,0,0,0,CLEAR +BWHLPLXXIDYSNW-UHFFFAOYSA-N,NC(CO)(CO)CO.O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O,376.41,0.86,0,3,4,NC(CO)(CO)CO.O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O,no match,no match,0.2962962962962963,0,0,0,CLEAR +NQDJXKOVJZTUJA-UHFFFAOYSA-N,Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,266.30,0.86,0,1,4,Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,no match,no match,0.25,0,0,0,CLEAR +BXDAOUXDMHXPDI-UHFFFAOYSA-N,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl.Cl,480.43,0.71,0,4,4,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,no match,no match,0.10714285714285714,0,0,0,CLEAR +UKPBEPCQTDRZSE-UHFFFAOYSA-N,CN1CCN(C(c2ccccc2)c2ccccc2)CC1.Cl,302.85,0.84,0,3,4,CN1CCN(C(c2ccccc2)c2ccccc2)CC1,no match,no match,0.1,0,0,0,CLEAR +KVCSJPATKXABRQ-UHFFFAOYSA-N,CCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1,369.51,0.85,0,6,2,CCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1,no match,no match,0.18518518518518517,0,0,0,CLEAR +BRUQQQPBMZOVGD-XFKAJCMBSA-N,COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314,315.37,0.84,0,1,4,COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314,no match,no match,0.21739130434782608,0,0,0,CLEAR +FJLGEFLZQAZZCD-VAWYXSNFSA-N,CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,411.47,0.50,0,8,4,CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,no match,no match,0.16666666666666666,0,0,0,CLEAR +ZCBZSCBNOOIHFP-UHFFFAOYSA-N,Cl.O.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1,467.42,0.71,0,4,4,O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1,no match,no match,0.17857142857142858,0,0,0,CLEAR +IBLNKMRFIPWSOY-FNORWQNLSA-N,CC(C)(C)C(O)/C=C/c1ccc2c(c1)OCO2,234.29,0.85,0,2,4,CC(C)(C)C(O)/C=C/c1ccc2c(c1)OCO2,no match,no match,0.17647058823529413,0,0,0,CLEAR +DBGIVFWFUFKIQN-UHFFFAOYSA-N,CCNC(C)Cc1cccc(C(F)(F)F)c1,231.26,0.84,0,4,4,CCNC(C)Cc1cccc(C(F)(F)F)c1,no match,no match,0.0625,0,0,0,CLEAR +SEBMTIQKRHYNIT-UHFFFAOYSA-N,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1,290.41,0.74,0,0,4,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1,no match,no match,0.09090909090909091,0,0,0,CLEAR +JBDGDEWWOUBZPM-XYPYZODXSA-N,Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1,378.11,0.71,0,3,3,Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1,no match,no match,0.16666666666666666,0,0,0,CLEAR +UDGASIIGNCBLSI-PMERELPUSA-N,N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)[C@](O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1,584.53,0.20,1,8,1,N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)[C@](O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1,no match,no match,0.18604651162790697,0,0,0,CLEAR +DORJQZDOULKINH-QNBGGDODSA-N,C[C@@H](N)COc1ccc(-c2cnc3ccc(N[C@H](C)c4cccc(F)c4)nn23)cc1.O=C(O)CCCCC(=O)O,551.62,0.48,0,7,1,C[C@@H](N)COc1ccc(-c2cnc3ccc(N[C@H](C)c4cccc(F)c4)nn23)cc1.O=C(O)CCCCC(=O)O,no match,no match,0.25,0,0,0,CLEAR +MASKQITXHVYVFL-UHFFFAOYSA-N,Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1,432.44,0.51,0,5,2,Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1,no match,no match,0.3125,0,0,0,CLEAR +HUNGUWOZPQBXGX-UHFFFAOYSA-N,O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1,431.54,0.56,0,9,4,O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1,no match,no match,0.1875,0,0,0,CLEAR +CDCHDCWJMGXXRH-UHFFFAOYSA-N,Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2,294.75,0.69,0,1,4,Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2,no match,no match,0.19047619047619047,0,0,0,CLEAR +OZGNYLLQHRPOBR-DHZHZOJOSA-N,CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12,287.41,0.64,0,5,4,CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12,no match,no match,0.045454545454545456,0,0,0,CLEAR +KXSAIQPPGSSNKX-ZETCQYMHSA-N,NS(=O)(=O)NC[C@H]1COc2cc(Cl)ccc2O1,278.72,0.83,0,3,2,NS(=O)(=O)NC[C@H]1COc2cc(Cl)ccc2O1,no match,no match,0.35294117647058826,0,0,0,CLEAR +IAYVUQJOKDFLAL-NHCUHLMSSA-N,O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2ccccc2Cl)O1,374.83,0.66,0,2,1,O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2ccccc2Cl)O1,no match,no match,0.14814814814814814,0,0,0,CLEAR +IHCDKJZZFOUARO-UHFFFAOYSA-M,CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1.O.[Na+],254.24,0.68,0,2,4,CC(=O)NS(=O)(=O)c1ccc(N)cc1,no match,no match,0.35714285714285715,0,0,0,CLEAR +XRNVABDYQLHODA-JCNLHEQBSA-N,CC(C)(O)[C@H]1CC[C@H](Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1,418.46,0.61,1,4,1,CC(C)(O)[C@H]1CC[C@H](Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1,no match,no match,0.16666666666666666,0,0,0,CLEAR +DBEPLOCGEIEOCV-WSBQPABSSA-N,CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,372.55,0.74,0,1,4,CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,no match,no match,0.14814814814814814,0,0,0,CLEAR +WPEWQEMJFLWMLV-UHFFFAOYSA-N,N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1,397.48,0.63,0,6,3,N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1,no match,no match,0.2,0,0,0,CLEAR +WJBLNOPPDWQMCH-MBPVOVBZSA-N,C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,339.44,0.81,0,2,4,C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,no match,no match,0.16,0,0,0,CLEAR +UHSKFQJFRQCDBE-UHFFFAOYSA-N,CCCN(CCC)CCc1cccc2c1CC(=O)N2,260.38,0.82,0,7,4,CCCN(CCC)CCc1cccc2c1CC(=O)N2,no match,no match,0.15789473684210525,0,0,0,CLEAR +ZZUFCTLCJUWOSV-UHFFFAOYSA-N,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,330.75,0.77,0,5,4,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,no match,no match,0.3333333333333333,0,0,0,CLEAR +MGGBYMDAPCCKCT-UHFFFAOYSA-N,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1,580.76,0.39,2,9,1,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1,no match,no match,0.2682926829268293,0,0,0,CLEAR +FELGMEQIXOGIFQ-UHFFFAOYSA-N,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,293.37,0.73,0,2,4,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,no match,no match,0.18181818181818182,0,0,0,CLEAR +YGKUEOZJFIXDGI-UHFFFAOYSA-N,CCCN1CCC(c2cccc(S(C)(=O)=O)c2)CC1,281.42,0.85,0,4,3,CCCN1CCC(c2cccc(S(C)(=O)=O)c2)CC1,no match,no match,0.15789473684210525,0,0,0,CLEAR +IHOXNOQMRZISPV-YJYMSZOUSA-N,COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1,368.43,0.51,0,7,2,COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1,no match,no match,0.2222222222222222,0,0,0,CLEAR +PEGQOIGYZLJMIB-UHFFFAOYSA-N,CCCCCc1cccc(CC(=O)O)c1,206.28,0.73,0,6,2,CCCCCc1cccc(CC(=O)O)c1,no match,no match,0.13333333333333333,0,0,0,CLEAR +STJMRWALKKWQGH-UHFFFAOYSA-N,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1,277.20,0.74,0,3,4,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1,no match,no match,0.17647058823529413,0,0,0,CLEAR +ZKLPARSLTMPFCP-UHFFFAOYSA-N,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,388.90,0.70,0,8,4,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,no match,no match,0.18518518518518517,0,0,0,CLEAR +HZQDCMWJEBCWBR-UUOKFMHZSA-N,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O,259.22,0.40,0,3,3,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O,no match,no match,0.5,0,0,0,CLEAR +QEMSVZNTSXPFJA-HNAYVOBHSA-N,C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1,327.42,0.81,0,4,2,C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1,no match,no match,0.16666666666666666,0,0,0,CLEAR +UCJZOKGUEJUNIO-IINYFYTJSA-N,C[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N,421.96,0.68,0,3,1,C[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N,no match,no match,0.2857142857142857,0,0,0,CLEAR +BZCALJIHZVNMGJ-HSZRJFAPSA-N,Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1,524.64,0.34,2,11,3,Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1,no match,no match,0.1891891891891892,0,0,0,CLEAR +SGNMBLPAWMQIHK-LYTYUWFYSA-N,CC(C)OC(=O)CCC/C=C\CC[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1,467.00,0.25,0,13,2,CC(C)OC(=O)CCC/C=C\CC[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1,no match,no match,0.1875,0,0,0,CLEAR +LFMPVTVPXHNXOT-HNNXBMFYSA-N,CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1,390.53,0.60,0,10,2,CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1,no match,no match,0.2857142857142857,0,0,0,CLEAR +JESCETIFNOFKEU-SJORKVTESA-N,NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1,314.36,0.89,0,5,3,NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1,no match,no match,0.17391304347826086,0,0,0,CLEAR +MJUVRTYWUMPBTR-MRXNPFEDSA-N,CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO,520.50,0.36,1,8,4,CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO,no match,no match,0.21621621621621623,0,0,0,CLEAR +WGOJWDWKHJHXSV-UHFFFAOYSA-N,CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2)C1,444.58,0.51,0,9,2,CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2)C1,no match,no match,0.15151515151515152,0,0,0,CLEAR +CTFFKFYWSOSIAA-UHFFFAOYSA-N,O=C(Nc1ccc(Br)cc1)c1cc(Br)ccc1O,371.03,0.83,0,2,4,O=C(Nc1ccc(Br)cc1)c1cc(Br)ccc1O,no match,no match,0.16666666666666666,0,0,0,CLEAR +BOJKULTULYSRAS-OTESTREVSA-N,C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,350.46,0.41,0,3,3,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,no match,no match,0.2,0,0,0,CLEAR +WBFUHHBPNXWNCC-UHFFFAOYSA-N,Cc1n[nH]c(C)c1CCCOc1cc(C(=O)O)ccc1F,292.31,0.80,0,6,3,Cc1n[nH]c(C)c1CCCOc1cc(C(=O)O)ccc1F,no match,no match,0.23809523809523808,0,0,0,CLEAR +RPYWXZCFYPVCNQ-RVDMUPIBSA-N,COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1,308.38,0.86,0,4,2,COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1,no match,no match,0.17391304347826086,0,0,0,CLEAR +JQSHBVHOMNKWFT-UHFFFAOYSA-N,c1cnc2cc3c(cc2n1)C1CNCC3C1,211.27,0.72,0,0,4,c1cnc2cc3c(cc2n1)C1CNCC3C1,no match,no match,0.1875,0,0,0,CLEAR +LEBVLXFERQHONN-INIZCTEOSA-N,CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C,288.44,0.89,0,5,4,CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C,no match,no match,0.14285714285714285,0,0,0,CLEAR +ZELFLGGRLLOERW-YECZQDJWSA-N,CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C.Cl,257.81,0.83,0,5,4,CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C,no match,no match,0.125,0,0,0,CLEAR +MFBCDACCJCDGBA-UHFFFAOYSA-N,CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1,459.59,0.45,1,7,4,CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1,no match,no match,0.14705882352941177,0,0,0,CLEAR +CLGCHUKGBICQTE-UHFFFAOYSA-N,Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cn2)c2c(N3CCC3)ncnn12,414.40,0.51,0,3,1,Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cn2)c2c(N3CCC3)ncnn12,no match,no match,0.26666666666666666,0,0,0,CLEAR 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match,0.375,0,0,0,CLEAR +UFLGIAIHIAPJJC-UHFFFAOYSA-N,CN(C)CCN(Cc1ccccc1)c1ccccn1,255.37,0.79,0,6,4,CN(C)CCN(Cc1ccccc1)c1ccccn1,no match,no match,0.15789473684210525,0,0,0,CLEAR +PWWDCRQZITYKDV-UHFFFAOYSA-N,c1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1,292.39,0.80,0,3,3,c1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1,no match,no match,0.18181818181818182,0,0,0,CLEAR diff --git a/data/other_dbs/dbfda-world-nibrfiltered.csv b/data/other_dbs/dbfda-world-nibrfiltered.csv new file mode 100644 index 0000000..bd00ae5 --- /dev/null +++ b/data/other_dbs/dbfda-world-nibrfiltered.csv @@ -0,0 +1,733 @@ +smiles,SubstructureMatches,Min_N_O_filter,Frac_N_O,Covalent,SpecialMol,SeverityScore,SeverityComment +NC[C@H](CC(=O)O)c1ccc(Cl)cc1,no match,no match,0.21428571428571427,0,0,0,CLEAR +CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1,no match,no match,0.10526315789473684,0,0,0,CLEAR +CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1,no match,no match,0.15,0,0,0,CLEAR +CC(C)(C)NC[C@@H](O)COc1cccc2c1CCC(=O)N2,no match,no 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+Nc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1,C[C@@H](O[C@H]1CC[C@@H](N(C)CC(=O)N2CCN(C)CC2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,1.0,1.0,1.0,0.0,1.0,0.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0 From 3706b66ae533a70d1c01bf933c5aa789e6f34760 Mon Sep 17 00:00:00 2001 From: Jose Jimenez-Luna Date: Thu, 1 Jun 2023 04:25:21 -0700 Subject: [PATCH 4/4] modified README --- data/README.md | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/data/README.md b/data/README.md index 2f1ab56..374dce0 100644 --- a/data/README.md +++ b/data/README.md @@ -1,8 +1,8 @@ This directory contains several datasets used throughout the study. In summary: * `production_public.csv` contains information in regards to the molecule pairs presented to the participants of the study during the production runs (a bit over 5000 pairs). The binary label indicates whether the `smiles_j` compound was chosen (1) or not (0). -* `pre_r{1, 2}.csv` contains responses for the first and second preliminary rounds of the study. Ratings from different participants are labeled on different columns. -* `fragment_scores.csv` contains ~8000 fragments extracted using [BRICS](https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cmdc.200800178) from the training data, their associated MolSkill scores as well as their frequency. This was used as part of the analyses for Figure 6 in the main manuscript. -* `smilesrnnhc_{best|worst}_target9_coef1.0.csv` contains de novo generated molecules using the SMILES RNN algorithm and hill climbing optimization as made available by the [GuacaMol](https://github.com/BenevolentAI/guacamol_baselines) baselines python package. Generated molecules were biased to have MolSkill scores close to either `-9` or `9` (for `best` and `worst` files, respectively). The default RNN model accompanied by `SquaredModifier` score modifier class with a coefficient of `1.0` were used for these analyses. -* `other_dbs/*.csv` contain data in regards to the analyses run for Figure 5 in the study. Specifically, NIBR-filtered compounds for ChEMBL, the FDA-approved DrugBank, and the GDB extracted sets are present here. +* `pre_r{1, 2}.csv` contains participant responses for the first and second preliminary rounds of the study. +* `fragment_scores.csv` contains ~8000 fragments extracted using [BRICS](https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cmdc.200800178) from the training data extracted from ChEMBL, their associated MolSkill scores as well as their frequency. This was used as part of the analyses for Figure 5 in the main manuscript. +* `smilesrnnhc_{best|worst}_target9_coef1.0.csv` contains de novo generated molecules using the SMILES RNN algorithm and hill climbing optimization as made available by the [GuacaMol](https://github.com/BenevolentAI/guacamol_baselines) baselines python package, and using ZINC250k as the baseline library. Generated molecules were biased to have MolSkill scores close to either `-9` or `9` (for `best` and `worst` files, respectively, as seen on Figure 6). The default RNN model accompanied by `SquaredModifier` score modifier class with a coefficient of `1.0` were used for these analyses. +* `other_dbs/*.csv` contain data in regards to the analyses run for Figure 4 in the study. Specifically, NIBR-filtered compounds for ChEMBL, the FDA-approved DrugBank, and the GDB extracted sets are present here. * `assets/chembl_population_mean_std.csv` contains population level statistics that are used during default model training/evaluation for normalization of the descriptors used. \ No newline at end of file