diff --git a/raw_data/draft_01362/draft_01362_gradient.tsv b/raw_data/draft_01362/draft_01362_gradient.tsv new file mode 100644 index 000000000..838feb7e6 --- /dev/null +++ b/raw_data/draft_01362/draft_01362_gradient.tsv @@ -0,0 +1,6 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.3 98 2 +1 0.3 98 2 +2 0.3 80 20 +16.5 0.3 2 98 +22 0.3 2 98 diff --git a/raw_data/draft_01362/draft_01362_info.tsv b/raw_data/draft_01362/draft_01362_info.tsv new file mode 100644 index 000000000..730538924 --- /dev/null +++ b/raw_data/draft_01362/draft_01362_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +draft_01362 10.1016/j.chroma.2015.11.014 Gudrun Nürenberg, Manoj Schulz, Uwe Kunkel, Thomas A. Ternes dataset_83 Submitted by Fangyuan Sun. diff --git a/raw_data/draft_01362/draft_01362_metadata.yaml b/raw_data/draft_01362/draft_01362_metadata.yaml new file mode 100644 index 000000000..d83f41f64 --- /dev/null +++ b/raw_data/draft_01362/draft_01362_metadata.yaml @@ -0,0 +1,30 @@ +column: + name: Agilent ZORBAX Eclipse Plus C18 + id: 2.1 + temperature: 40 + flowrate: 0.3 + usp.code: L1 + length: 150 + particle.size: '3.5' +eluent: + A: + h2o: + value: 100 + unit: '%' + acn: + value: 0 + unit: '%' + formic: + value: 0.1 + unit: '%' + B: + h2o: + value: 0 + unit: '%' + acn: + value: 100 + unit: '%' + formic: + value: 0.1 + unit: '%' +id: draft_01362 diff --git a/raw_data/draft_01362/draft_01362_rtdata.tsv b/raw_data/draft_01362/draft_01362_rtdata.tsv new file mode 100644 index 000000000..4b80f3081 --- /dev/null +++ b/raw_data/draft_01362/draft_01362_rtdata.tsv @@ -0,0 +1,668 @@ +rt comment id pubchem.cid pubchem.smiles.isomeric +2.357 draft_01362_00001 791 CCC(C)C(N)C(O)=O +6.9 draft_01362_00002 8143 CCCCCCCCN +7.622 draft_01362_00003 4754 CCOc1ccc(cc1)N=C(C)O +4.936 draft_01362_00004 2153 CN1C(=O)N(C)c2[nH]cnc2C1=O +5.509 draft_01362_00005 2519 Cn1cnc2N(C)C(=O)N(C)C(=O)c12 +5.242 draft_01362_00006 5429 Cn1cnc2N(C)C(=O)N=C(O)c12 +5.064 draft_01362_00007 4687 Cn1cnc2N=C(O)N(C)C(=O)c12 +5.696 draft_01362_00008 10742 COc1cc(cc(OC)c1O)C(O)=O +9.418 draft_01362_00009 5281654 COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 +10.093 draft_01362_00010 5280378 COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O +12.61 draft_01362_00011 3102 O=C(c1ccccc1)c2ccccc2 +5.62 draft_01362_00012 135 OC(=O)c1ccc(O)cc1 +7.56 draft_01362_00013 243 OC(=O)c1ccccc1 +7.886 draft_01362_00014 338 OC(=O)c1ccccc1O +2.078 draft_01362_00015 311 OC(=O)CC(O)(CC(O)=O)C(O)=O +5.22 draft_01362_00016 196 OC(=O)CCCCC(O)=O +2.079 draft_01362_00017 1175 Oc1[nH]c2nc(O)nc(O)c2n1 +11.048 draft_01362_00018 5281607 Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3 +5.732 draft_01362_00019 5281416 Oc1cc2OC(=O)C=Cc2cc1O +7.744 draft_01362_00020 5281708 Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O +9.18 draft_01362_00021 932 Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 +8.766 draft_01362_00022 4788 Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 +2.43 draft_01362_00023 1188 Oc1nc(O)c2nc[nH]c2n1 +1.218 draft_01362_00024 1639 N=C1NNC=N1 +1.291 draft_01362_00025 70807 O[S](=O)(=O)CCCN1CCOCC1 +1.3 draft_01362_00026 5987 N[S](O)(=O)=O +1.341 draft_01362_00027 5245486 CCN1[CH]N(C)C=C1 +1.521 draft_01362_00028 4091 CN(C)C(=N)NC(N)=N +2.062 draft_01362_00029 135402036 OC1C(O)C(OC1CO[P](O)(O)=O)n2cnc3c(O)ncnc23 +2.094 draft_01362_00030 4231851 Nc1ncnc2n(cnc12)C3OC(CO[P+]([O-])([O-])O[P+](O)([O-])OCC4OC(C(O)C4O)[n+]5cccc(c5)C(O)=N)C(O)C3O +2.11 draft_01362_00031 1054 Cc1ncc(CO)c(CO)c1O +2.12 draft_01362_00032 60172 Nc1ncnc2n(CCOC[P+](O)(O)[O-])cnc12 +2.138 draft_01362_00033 7261 Cc1ccc(N)cc1N +2.162 draft_01362_00034 104301 CC1(C)CC(O)CC(C)(C)N1CCO +2.173 draft_01362_00035 621 Nc1ncnc2n(cnc12)C3CC(O)C(CO[P](O)(O)=O)O3 +2.181 draft_01362_00036 4075 Nc1ccc(O)c(c1)C(O)=O +2.235 draft_01362_00037 135398740 OCC(CO)OCn1cnc2C(=NC(=N)Nc12)O +2.315 draft_01362_00038 135398734 CCN=C1NC(=NC(=N)N1)O +2.342 draft_01362_00039 70315 CN1C(=N)Nc2[nH]cnc2C1=O +2.36 draft_01362_00040 135398646 Cn1cnc2ncnc2c1N +2.378 draft_01362_00041 70975 Cn1cnc2c(O)nc(O)nc12 +2.43 draft_01362_00042 135403591 Cn1cnc2C(=NC(=N)Nc12)O +2.456 draft_01362_00043 18347899 OC(=O)C1OC(CS1)N2C=CC(=N)N=C2O +2.566 draft_01362_00044 1044 [nH]1cnc2cncnc12 +2.597 draft_01362_00045 135398748 OCC(CO)CCn1cnc2C(=NC(=N)Nc12)O +2.615 draft_01362_00046 4843 OC(=N)CN1CCCC1=O +2.689 draft_01362_00047 2723601 SC1=NC(=N)Nc2[nH]cnc12 +2.73 draft_01362_00048 4782 CNCC(O)c1cccc(O)c1 +2.771 draft_01362_00049 64987 CC(Cn1cnc2c(N)ncnc12)OC[P+](O)(O)[O-] +2.824 draft_01362_00050 13220 CC1(C)CC(=O)CC(C)(C)N1 +2.831 draft_01362_00051 15914 C[N+](C)(C)c1ccccc1 +2.85 draft_01362_00052 135398752 OC1=NC(=O)N=C2NNC=C12 +2.92 draft_01362_00053 135508007 OC(=O)COCn1cnc2C(=NC(=N)Nc12)O +2.941 draft_01362_00054 62986 CNC(NCC[S](=O)Cc1oc(CN(C)C)cc1)=C[N+]([O-])=O +3.086 draft_01362_00055 15295 O[P+](O)([O-])c1ccccc1 +3.105 draft_01362_00056 3877 OCC1OC(CS1)N2C=CC(=N)N=C2O +3.123 draft_01362_00057 143869441 OCCOCn1cnc2C(O)NC(=N)Nc12 +3.148 draft_01362_00058 135402034 OCC1OC(C(O)C1O)n2cnc3C(=NC(=N)Nc23)O +3.149 draft_01362_00059 135401907 Oc1ncnc2n[nH]cc12 +3.196 draft_01362_00060 191 Nc1ncnc2n(cnc12)C3OC(CO)C(O)C3O +3.214 draft_01362_00061 53855778 CC(C)NCC(O)COc1ccc(cc1)C(O)C(O)=N +3.227 draft_01362_00062 1135 Cc1cnc(O)nc1O +3.397 draft_01362_00063 636 Nc1ncnc2n(cnc12)C3CC(O)C(CO)O3 +3.47 draft_01362_00064 12793 O[P](O)(=O)Oc1ccccc1 +3.47 draft_01362_00065 6491 CC1(C)N=C(O)N=C1O +3.674 draft_01362_00066 785 Oc1ccc(O)cc1 +4.02 draft_01362_00067 1268107 Oc1nc(S)c2nc[nH]c2n1 +4.073 draft_01362_00068 7421 CN(C)c1cccc(O)c1 +4.09 draft_01362_00069 135402018 OCC1OC(CC1O)n2cnc3C(=NC(=N)Nc23)O +4.125 draft_01362_00070 36573 CC1=CC(=N[S](=O)(=O)O1)O +4.181 draft_01362_00071 135402019 OCC1OC(CC1O)n2cnc3c(O)ncnc23 +4.236 draft_01362_00072 17938176 CCCCN1[CH]C=CC=C1 +4.251 draft_01362_00073 1136 Cc1ncsc1CCO +4.267 draft_01362_00074 11009533 CCCC[N+]1(C)CCCC1 +4.291 draft_01362_00075 12877207 COC(O)=Nc1cccc(N)c1 +4.313 draft_01362_00076 135432358 OCC1OC(C(O)C1O)N2NC=C3C(=O)N=CN=C23 +4.346 draft_01362_00077 1189 OCC1OC(C(O)C1O)n2cnc3c(O)nc(O)nc23 +4.346 draft_01362_00078 13639 C1CN=C(N1)c2ccccc2 +4.412 draft_01362_00079 66172 CC1=CC(=N)NO1 +4.419 draft_01362_00080 7681 CN(C)Cc1ccccc1 +4.424 draft_01362_00081 28377678 COC(O)=Nc1cccc(N)c1C +4.437 draft_01362_00082 68374 Cn1cnc2nc(O)nc(O)c12 +4.455 draft_01362_00083 84786 CC(O)=Nc1cc(N)cc(c1)C(O)=O +4.459 draft_01362_00084 5964 C[N+](C)(C)Cc1ccccc1 +4.471 draft_01362_00085 161950 CC(O)=Nc1ccc(O)c(O)c1 +4.473 draft_01362_00086 2942 CN(C)NN=C1N=CN=C1C(N)=O +4.48 draft_01362_00087 5432 CC1=NC=C(CN(C=O)C(C)=C(CCO)SSC(CCO)=C(C)N(CC2=CN=C(C)NC2=N)C=O)C(=N)N1 +4.49 draft_01362_00088 2749 CC1=CC(=O)N(O)C(=C1)C2CCCCC2 +4.502 draft_01362_00089 1982 CO[P+]([O-])(SC)N=C(C)O +4.502 draft_01362_00090 70639 CN1C(=O)N=C(O)c2nc[nH]c12 +4.533 draft_01362_00091 1134 CC1=CN(C2CC(O)C(CO)O2)C(=O)N=C1O +4.546 draft_01362_00092 5403 CC(C)(C)NCC(O)c1cc(O)cc(O)c1 +4.565 draft_01362_00093 135783861 CN(C)c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2n1 +4.58 draft_01362_00094 4022661 CC(O)=Nc1ccc(OC2OC(C(O)C(O)C2O)C(O)=O)cc1 +4.583 draft_01362_00095 5253 CC(C)NCC(O)c1ccc(N[S](C)(=O)=O)cc1 +4.583 draft_01362_00096 500249 COC(=O)C1CCC(=N1)O +4.607 draft_01362_00097 222669 CCOC(=O)C1=CNC(=N)NC1=N +4.619 draft_01362_00098 5504 C1CN=C(Cc2ccccc2)N1 +4.619 draft_01362_00099 2249 CC(C)NCC(O)COc1ccc(CC(O)=N)cc1 +4.628 draft_01362_00100 312546 CC(C)(C)[P+](O)(O)[O-] +4.656 draft_01362_00101 4342487 CCCC[N+]1(C)CCCCC1 +4.656 draft_01362_00102 76789 COc1cc(N)nc(OC)n1 +4.656 draft_01362_00103 94721 OC(=O)c1c2ccccc2nc3ccccc13 +4.674 draft_01362_00104 14419064 CC1(C)CC(CC(C)(C)N1)N(CCCCCCN(C=O)C2CC(C)(C)NC(C)(C)C2)C=O +4.675 draft_01362_00105 7155 Cc1ccccc1NC(=N)NC(N)=N +4.69 draft_01362_00106 2083 CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 +4.692 draft_01362_00107 3417419 Nc1ccc(O)c(c1)[N+]([O-])=O +4.698 draft_01362_00108 9989939 CC(=C)C([O-])=NCCC[N+](C)(C)C +4.706 draft_01362_00109 2171 CC1(C)SC2C(N=C(O)C(N)c3ccc(O)cc3)C(=O)N2C1C(O)=O +4.71 draft_01362_00110 6009 CN(C)C1=C(C)N(C)N(c2ccccc2)C1=O +4.729 draft_01362_00111 1326 Cn1cnc2C(=O)N(C)C(=O)N(C)c12 +4.733 draft_01362_00112 2782664 CCCCN1C=CN(C)[C]1C +4.753 draft_01362_00113 2725073 NCC(O)COc1ccccc1 +4.769 draft_01362_00114 163116 CNCc1oc(CSCCNC(NC)=C[N+]([O-])=O)cc1 +4.77 draft_01362_00115 76839 CCCC[P+](O)(O)[O-] +4.783 draft_01362_00116 2151 CN1N(c2ccccc2)C(=O)C(=C1C)N +4.783 draft_01362_00117 10423570 COc1cc(CC2=CNC(=N)NC2=N)cc(OC)c1O +4.785 draft_01362_00118 149 CSCC1OC(C(O)C1O)n2cnc3c(N)ncnc23 +4.787 draft_01362_00119 13624 N=C1Nc2ccccc2N1 +4.802 draft_01362_00120 43309290 COCCOC(O)=Nc1cccc(N)c1 +4.808 draft_01362_00121 4173 Cc1ncc(n1CCO)[N+]([O-])=O +4.819 draft_01362_00122 10618 CNC1=C(C)N(C)N(C1=O)c2ccccc2 +4.823 draft_01362_00123 13035 CC1(C)CCCC(C)(C)N1 +4.832 draft_01362_00124 5039 CNC(NCCSCc1oc(CN(C)C)cc1)=C[N+]([O-])=O +4.84 draft_01362_00125 74603440 CNCC(CC(C)C)CC(O)=O +4.856 draft_01362_00126 5467 CCN(CC)CCN=C(O)c1cc(ccc1OC)[S](C)(=O)=O +4.863 draft_01362_00127 12731941 CCOC(=O)Nc1ccc(N)cc1 +4.875 draft_01362_00128 3928 CCCC1CC(N(C)C1)C(O)=NC(C(C)O)C2OC(SC)C(O)C(O)C2O +4.875 draft_01362_00129 3446 NCC1(CCCCC1)CC(O)=O +4.893 draft_01362_00130 10313 ON=C(O)c1ccccc1 +4.893 draft_01362_00131 62936 CC(C)NCC(O)COc1ccc(CC(O)=O)cc1 +4.91 draft_01362_00132 86863 OC(=O)C(C1CCCCN1)c2ccccc2 +4.911 draft_01362_00133 4915 CNNCc1ccc(cc1)C(=O)NC(C)C +4.912 draft_01362_00134 70976 CSC1=NC(=N)Nc2[nH]cnc12 +4.93 draft_01362_00135 18674614 CN1[CH]N(Cc2ccccc2)C=C1 +4.958 draft_01362_00136 5355 CCN1CCCC1CN=C(O)c2cc(ccc2OC)[S](N)(=O)=O +4.966 draft_01362_00137 1150 NCCc1c[nH]c2ccccc12 +4.966 draft_01362_00138 21453 COc1ccc(CC2=CNC(=N)NC2=N)cc1OC +4.966 draft_01362_00139 10541 CO[P+]([O-])(OC)OC +4.984 draft_01362_00140 4112 CN(CC1=NC2=C(N)NC(=N)N=C2N=C1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O +5.021 draft_01362_00141 3913 C1CN2CC(N=C2S1)c3ccccc3 +5.021 draft_01362_00142 12849769 COc1cc(CC2=CNC(=N)NC2=N)cc(O)c1OC +5.022 draft_01362_00143 1983 CC(O)=Nc1ccc(O)cc1 +5.039 draft_01362_00144 33919 O[S](=O)(=O)c1ccc2nc([nH]c2c1)c3ccccc3 +5.039 draft_01362_00145 81312 O[P+](O)([O-])Cc1ccccc1 +5.057 draft_01362_00146 81295 CN1C(=O)N=C(O)C1(C)C +5.057 draft_01362_00147 5149725 COc1ccc2CC3C4C=CC(=O)C5Oc1c2C45CCN3C +5.057 draft_01362_00148 114962 COCC(O)c1ccc(OCC(O)CNC(C)C)cc1 +5.069 draft_01362_00149 7533 O[S](=O)(=O)NC1CCCCC1 +5.075 draft_01362_00150 25429 COC(O)=Nc1[nH]c2ccccc2n1 +5.082 draft_01362_00151 20120699 CCOC(O)=Nc1cccc(N)c1C +5.094 draft_01362_00152 17208 CC[N+](CC)(CC)Cc1ccccc1 +5.094 draft_01362_00153 1971 OCC1CC(C=C1)N2C=NC3=C(NC4CC4)NC(=N)N=C23 +5.112 draft_01362_00154 162181 CC(C)NCC(O)COc1ccc(CCO)cc1 +5.112 draft_01362_00155 5578 COc1cc(CC2=CNC(=N)NC2=N)cc(OC)c1OC +5.13 draft_01362_00156 4411 CC(C)(C)NCC(O)COc1cccc2CC(O)C(O)Cc12 +5.137 draft_01362_00157 59708 CCC(N1CCCC1=O)C(O)=N +5.148 draft_01362_00158 2130 NC12CC3CC(CC(C3)C1)C2 +5.148 draft_01362_00159 4828 CC(C)NCC(O)COc1cccc2[nH]ccc12 +5.148 draft_01362_00160 79061 CC[P+]([O-])(CC)CC +5.155 draft_01362_00161 247635 [nH]1c2ccccc2nc1c3cccnc3 +5.162 draft_01362_00162 11206111 CC(N)c1sc2ccccc2n1 +5.162 draft_01362_00163 13414 Cc1ccc2nc(C)ccc2c1 +5.167 draft_01362_00164 4715169 CC(C)CC(CN)CC(O)=O +5.185 draft_01362_00165 3937 NCCCCC(NC(CCc1ccccc1)C(O)=O)C(=O)N2CCCC2C(O)=O +5.194 draft_01362_00166 76460731 OC(=O)C1CC(C=C1)N2C=NC3=C(NC4CC4)NC(=N)N=C23 +5.195 draft_01362_00167 5143 OC1=N[S](=O)(=O)c2ccccc12 +5.203 draft_01362_00168 5430 [nH]1c2ccccc2nc1c3cscn3 +5.203 draft_01362_00169 5546 NC1=C2N=C(C(=N)N=C2NC(=N)N1)c3ccccc3 +5.221 draft_01362_00170 49351 CC(O)=Nc1cc(cc(c1)C(O)=O)N=C(C)O +5.24 draft_01362_00171 5215 Nc1ccc(cc1)[S](=O)(=O)Nc2ncccn2 +5.24 draft_01362_00172 75771 On1nnc2ccccc12 +5.24 draft_01362_00173 216326 Nc1cccc2C(=O)N(Cc12)C3CCC(=NC3=O)O +5.276 draft_01362_00174 126969200 CN(C)[C@@H]1[C@H]2[C@@H](O)[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=C(C(O)=N)C1=O)O +5.276 draft_01362_00175 759421 Nc1cccc2nc([nH]c12)c3ccccc3 +5.337 draft_01362_00176 135399369 Oc1cccc2nn[nH]c12 +5.349 draft_01362_00177 4615046 CC[N+](CC)(CC=C)Cc1ccccc1 +5.349 draft_01362_00178 24415 CCNCC(O)=Nc1c(C)cccc1C +5.367 draft_01362_00179 5340 Nc1ccc(cc1)[S](=O)(=O)Nc2sccn2 +5.367 draft_01362_00180 2174 CC1(C)SC2C(N=C(O)C(N)c3ccccc3)C(=O)N2C1C(O)=O +5.367 draft_01362_00181 125017 CN(C)CC(c1ccc(O)cc1)C2(O)CCCCC2 +5.367 draft_01362_00182 2265 Cn1cnc(c1Sc2ncnc3[nH]cnc23)[N+]([O-])=O +5.367 draft_01362_00183 521301 COc1ccc2CC3N(C)CCC45C(Oc1c24)C(=O)C=CC35O +5.386 draft_01362_00184 64048 Oc1nc(O)c2ccccc2n1 +5.386 draft_01362_00185 130829 CN(C)CC1CCCCC1(O)c2cccc(O)c2 +5.399 draft_01362_00186 6101 Cc1ccc(cc1)[S](O)(=O)=O +5.404 draft_01362_00187 198059 C[N+](C)(C)Cc1ccc(C=C)cc1 +5.422 draft_01362_00188 10377584 CCNCC(O)COc1ccc(CCOC)cc1 +5.43 draft_01362_00189 135956782 COc1cc(CC2=C(N)NC(=N)N=C2O)cc(OC)c1OC +5.459 draft_01362_00190 4205 CN1CCN2C(C1)c3ccccc3Cc4cccnc24 +5.46 draft_01362_00191 54685734 CN(C)C1C2CC3C(=C(O)c4c(O)cccc4C3(C)O)C(=O)C2(O)C(=C(C(O)=N)C1=O)O +5.477 draft_01362_00192 4649 Nc1ccc(C(O)=O)c(O)c1 +5.513 draft_01362_00193 5478 CC(C)(C)NCC(O)COc1nsnc1N2CCOCC2 +5.55 draft_01362_00194 5336 Nc1ccc(cc1)[S](=O)(=O)Nc2ccccn2 +5.568 draft_01362_00195 2159 CCN1CCCC1CN=C(O)c2cc(c(N)cc2OC)[S](=O)(=O)CC +5.586 draft_01362_00196 54675779 CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=C(C(O)=N)C1=O)O +5.586 draft_01362_00197 65743 CN1N(c2ccccc2)C(=O)C(=C1C)N=C(C)O +5.588 draft_01362_00198 351727 COC12C3NC3CN1C4=C(C2COC(O)=N)C(=O)C(=C(C)C4=O)N +5.59 draft_01362_00199 19266 CC(O)=Nc1ccc(cc1)C(O)=O +5.619 draft_01362_00200 70650729 CCN1CCCC1CN=C(O)c2cc(c(N)cc2O)[S](=O)(=O)CC +5.619 draft_01362_00201 102544 NC(Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O +5.623 draft_01362_00202 2998624 C1CNCC(C1)c2sc3ccccc3n2 +5.623 draft_01362_00203 72666 CN1N(c2ccccc2)C(=O)C(=C1C)N=CO +5.641 draft_01362_00204 41049 CCC1(CCCCN(C)C1)c2cccc(O)c2 +5.641 draft_01362_00205 2340 CN1C2CCC1C(C(C2)OC(=O)c3ccccc3)C(O)=O +5.641 draft_01362_00206 2331 OC(=N)c1ccccc1 +5.65 draft_01362_00207 4631786 CCC(CC)OC1C=C(CC(N)C1N=C(C)O)C(O)=O +5.659 draft_01362_00208 3451347 CNCC(c1ccc(O)cc1)C2(O)CCCCC2 +5.666 draft_01362_00209 237358 CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O +5.683 draft_01362_00210 12124 CC(O)=Nc1cccc(O)c1 +5.696 draft_01362_00211 5395 CC1(C)CC(O)CC(C)(C)N1[O] +5.699 draft_01362_00212 10464751 CCC(N1CCCC1=O)C(O)=O +5.732 draft_01362_00213 18513318 CCCCCCN1[CH]N(C)C=C1 +5.75 draft_01362_00214 97987749 COc1ccc2nc([nH]c2c1)SCc3ncc(C(O)=O)c(OC)c3C +5.761 draft_01362_00215 2242 COC(=O)C(Cc1ccccc1)N=C(O)C(N)CC(O)=O +5.769 draft_01362_00216 5325 Cc1ccnc(N[S](=O)(=O)c2ccc(N)cc2)n1 +5.769 draft_01362_00217 3676 CCN(CC)CC(O)=Nc1c(C)cccc1C +5.771 draft_01362_00218 5266 COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(C(C)O2)N(C)C)C(C)CC(CC=O)C1OC3OC(C)C(OC4CC(C)(O)C(O)C(C)O4)C(C3O)N(C)C +5.776 draft_01362_00219 9215 c1ccc2nc3ccccc3cc2c1 +5.823 draft_01362_00220 135403805 COC(=O)N=NC=C1C=[N+]([O-])c2ccccc2N1O +5.824 draft_01362_00221 14475217 CC(C)N=C(O)N[S](=O)(=O)C1=CNC=CC1=Nc2cccc(CO)c2 +5.842 draft_01362_00222 55287 CC(NC(CCc1ccccc1)C(O)=O)C(=O)C2CCCN2C(O)=O +5.86 draft_01362_00223 13734023 COc1cc(cc(OC)c1OC)C(=O)C2=CNC(=N)NC2=N +5.876 draft_01362_00224 7220 [nH]1nnc2ccccc12 +5.896 draft_01362_00225 264260 OCC(O)=Nc1ccccc1 +5.902 draft_01362_00226 5726 CC1=CN(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)N=C1O +5.903 draft_01362_00227 12855 [nH]1c2ccccc2nc1c3ccccc3 +5.915 draft_01362_00228 65130 NC(=N)c1ccc(OCCCCCCOc2ccc(cc2)C(N)=N)cc1 +5.965 draft_01362_00229 1978 CCCC(O)=Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O +5.969 draft_01362_00230 124335 CN(C)[P](On1nnc2ccccc12)(N(C)C)N(C)C +5.969 draft_01362_00231 3918 CN1CCC23CCCCC2C1Cc4ccc(O)cc34 +5.981 draft_01362_00232 135495928 CCN=C1N=C(O)NC(=N1)NC(C)(C)C +5.997 draft_01362_00233 7656 C(NCc1ccccc1)c2ccccc2 +6.061 draft_01362_00234 725982 Cc1ccc(cc1)c2[nH]c3ccccc3n2 +6.079 draft_01362_00235 5077 CCN(C)C(=O)Oc1cccc(c1)C(C)N(C)C +6.115 draft_01362_00236 5327 Cc1cc(C)nc(N[S](=O)(=O)c2ccc(N)cc2)n1 +6.124 draft_01362_00237 135413636 Cc1nnc(c(O)n1)c2ccccc2 +6.134 draft_01362_00238 101570 C[N+](C)(Cc1ccccc1)Cc2ccccc2 +6.152 draft_01362_00239 5291 CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3 +6.17 draft_01362_00240 54055259 COc1ccc2nc([nH]c2c1)SCC3=C(C)C(=O)C(=CN3)C +6.207 draft_01362_00241 416172 COc1ccc2CC3C4C=CC(OC(C)=O)C5Oc1c2C45CCN3C +6.207 draft_01362_00242 5523 COc1cccc(c1)C2(O)CCCCC2CN(C)C +6.225 draft_01362_00243 18075 O=C1C=CC=CC1=C2Nc3ccccc3N2 +6.225 draft_01362_00244 4509 OC1=NC(=O)N(C1)N=Cc2oc(cc2)[N+]([O-])=O +6.225 draft_01362_00245 759420 COc1ccccc1c2[nH]c3ccccc3n2 +6.233 draft_01362_00246 17520 Oc1nsc2ccccc12 +6.246 draft_01362_00247 198555 CNCC1CCCCC1(O)c2cccc(OC)c2 +6.249 draft_01362_00248 2269 CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC3OC(C)CC(C3O)N(C)C)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O +6.261 draft_01362_00249 2206 CN1N(C(=O)C=C1C)c2ccccc2 +6.316 draft_01362_00250 9795857 COc1ccc(cc1)C(CN)C2(O)CCCCC2 +6.334 draft_01362_00251 22016064 COc1cccc(c1)C2(O)CCCCC2C[N+](C)(C)[O-] +6.353 draft_01362_00252 4909 CCC1(C(=NCN=C1O)O)c2ccccc2 +6.425 draft_01362_00253 57782 CC(O)CCCCN1C(=O)N(C)c2ncn(C)c2C1=O +6.444 draft_01362_00254 3501942 CNCC(c1ccc(OC)cc1)C2(O)CCCCC2 +6.462 draft_01362_00255 4594 COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C +6.48 draft_01362_00256 586744 CN1C(C)(C)CC(CC1(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(C)(C)N(C)C(C)(C)C2 +6.499 draft_01362_00257 54681536 CC1C2C(O)C3C(N(C)C)C(=O)C(=C(O)C3(O)C(=O)C2=C(O)c4c(O)cccc14)C(O)=N +6.5 draft_01362_00258 30647 O[S](=O)(=O)c1sc2ccccc2n1 +6.508 draft_01362_00259 5827 COc1ccc(cc1)N=C(C)O +6.517 draft_01362_00260 242786 CN(C)c1ccc(cc1)c2[nH]c3ccccc3n2 +6.532 draft_01362_00261 2663 CCN(CC)C(O)=Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(C)=O +6.572 draft_01362_00262 164282 CC1(C)CC(CC(C)(C)N1)OC(=O)CCCCCCCCC(=O)OC2CC(C)(C)NC(C)(C)C2 +6.579 draft_01362_00263 40854 COC(O)=Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 +6.608 draft_01362_00264 223943 CC(O)C(O)=Nc1ccccc1 +6.626 draft_01362_00265 5656 COc1ccc(cc1)C(CN(C)C)C2(O)CCCCC2 +6.644 draft_01362_00266 15723 OC(C1CCNCC1)(c2ccccc2)c3ccccc3 +6.653 draft_01362_00267 4054 CC12CC3CC(C)(C1)CC(N)(C3)C2 +6.663 draft_01362_00268 4622 CCCOc1ccc2nc([nH]c2c1)N=C(O)OC +6.663 draft_01362_00269 83852 OC1C(O)c2ccccc2N(C(O)=N)c3ccccc13 +6.742 draft_01362_00270 904 CC(O)=Nc1ccccc1 +6.754 draft_01362_00271 61356 [O-]C(=O)CC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 +6.763 draft_01362_00272 229639 CC(O)C(=O)N(C)c1ccccc1 +6.763 draft_01362_00273 86290104 COCCN(C(=O)C[S](O)(=O)=O)c1c(C)cccc1C +6.772 draft_01362_00274 114821 Cc1onc(N[S](=O)(=O)c2ccc(NO)cc2)c1 +6.772 draft_01362_00275 4740 Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12 +6.783 draft_01362_00276 38854 CC1=NN=C(c2ccccc2)C(=O)N1N +6.827 draft_01362_00277 98889 CN1N(c2ccccc2)C(=O)C(=C1C)O +6.855 draft_01362_00278 2630 CCN1CCN(C(O)=NC(C(O)=NC2C3SCC(=C(N3C2=O)C(O)=O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O +6.882 draft_01362_00279 71739 CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12 +6.955 draft_01362_00280 9015 COc1ccc(O)cc1 +6.973 draft_01362_00281 155712 CCN(CC)C(=O)c1cccc(CO)c1 +7.021 draft_01362_00282 8705 Cc1ccc2nn[nH]c2c1 +7.036 draft_01362_00283 6426850 COCC(C)N(C(=O)C[S](O)(=O)=O)c1c(C)scc1C +7.046 draft_01362_00284 4209 COC1=C(C)C(=O)C2=C(C(COC(O)=N)C3(OC)C4NC4CN23)C1=O +7.064 draft_01362_00285 31703 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO +7.064 draft_01362_00286 2369 CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 +7.067 draft_01362_00287 5326566 Cc1cc2nc3nc(O)nc(O)c3nc2cc1C +7.077 draft_01362_00288 3540259 CCN(Cc1cccc(c1)[S](O)(=O)=O)c2ccc(cc2)C(=C3C=CC(C=C3)=[N+](CC)Cc4cccc(c4)[S](O)(=O)=O)c5ccccc5[S]([O-])(=O)=O +7.083 draft_01362_00289 17134 COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC +7.09 draft_01362_00290 8420 O[S](=O)(=O)c1ccc2ccccc2c1 +7.099 draft_01362_00291 11470 CC(=O)c1ccc(cc1)C(O)=O +7.101 draft_01362_00292 12696 CC(C)(C)[PH+]([O-])C(C)(C)C +7.101 draft_01362_00293 494065 OCC[P](c1ccccc1)(c2ccccc2)c3ccccc3 +7.137 draft_01362_00294 19667 C[N+](C)(CCOc1ccccc1)Cc2ccccc2 +7.19 draft_01362_00295 114709 OC1Cc2ccccc2N(C(O)=N)c3ccccc13 +7.192 draft_01362_00296 74506 C[P](c1ccccc1)(c2ccccc2)c3ccccc3 +7.192 draft_01362_00297 129743104 [O-]C(=O)CCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 +7.24 draft_01362_00298 15567 O[P+]([O-])(c1ccccc1)c2ccccc2 +7.242 draft_01362_00299 9417 OCCN1CCN(CCCN2c3ccccc3C=Cc4ccccc24)CC1 +7.246 draft_01362_00300 76559643 COc1ccc(cc1)C(C[N+](C)(C)[O-])C2(O)CCCCC2 +7.246 draft_01362_00301 5329 Cc1onc(N[S](=O)(=O)c2ccc(N)cc2)c1 +7.265 draft_01362_00302 17732 Oc1ccc(cc1)C2(N=C(O)N=C2O)c3ccccc3 +7.28 draft_01362_00303 196995 CC(=O)C[P](c1ccccc1)(c2ccccc2)c3ccccc3 +7.283 draft_01362_00304 135398744 CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)[S](=O)(=O)N4CCN(C)CC4 +7.301 draft_01362_00305 4463 Cc1ccnc2N(C3CC3)c4ncccc4C(=Nc12)O +7.352 draft_01362_00306 72085 CC1(C)OCC2OC3(OC(C)(C)OC3C2O1)C(O)=O +7.356 draft_01362_00307 4946 CC(C)NCC(O)COc1cccc2ccccc12 +7.356 draft_01362_00308 158781 CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O +7.356 draft_01362_00309 155713 CCN(CC)C(=O)c1cccc(c1)C(O)=O +7.356 draft_01362_00310 54677971 CN1C(=C(O)c2sccc2[S]1(=O)=O)C(O)=Nc3ccccn3 +7.374 draft_01362_00311 7135 COc1ccccc1N=C(C)O +7.392 draft_01362_00312 73728 CC[P](c1ccccc1)(c2ccccc2)c3ccccc3 +7.392 draft_01362_00313 4928 COC1=NC(NC(N1)=NC(C)C)=NC(C)C +7.402 draft_01362_00314 279581 OC1=NC(=O)C2(CCCCC2)C1 +7.406 draft_01362_00315 6535 CCO[P+]([O-])(OCC)OCC +7.411 draft_01362_00316 853560 N[P+]([O-])(c1ccccc1)c2ccccc2 +7.411 draft_01362_00317 5596 OC(C(=O)OC1CC2CCC(C1)[N+]23CCCC3)(c4ccccc4)c5ccccc5 +7.411 draft_01362_00318 65280 CC(O)=Nc1ccc(cc1)[S](=O)(=O)Nc2cc(C)on2 +7.429 draft_01362_00319 4636 Cc1cc(c(O)c(C)c1CC2=NCCN2)C(C)(C)C +7.429 draft_01362_00320 3152 COc1cc2CC(CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC +7.429 draft_01362_00321 176870 COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC +7.447 draft_01362_00322 3158 CN(C)CCC=C1c2ccccc2COc3ccccc13 +7.447 draft_01362_00323 188543 CN(CC=CC#CC(C)(C)C(O)=O)Cc1cccc2ccccc12 +7.465 draft_01362_00324 22610356 CCCCCC[N+](C)(C)Cc1ccccc1 +7.476 draft_01362_00325 19988 COc1cc(O)c(cc1[S](O)(=O)=O)C(=O)c2ccccc2 +7.476 draft_01362_00326 129274 OC(=N)N1c2ccccc2C=Cc3cc(O)ccc13 +7.492 draft_01362_00327 41867 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO +7.493 draft_01362_00328 260003 OC(=O)CC1(CCCCC1)C(O)=O +7.502 draft_01362_00329 2723799 COC[P](c1ccccc1)(c2ccccc2)c3ccccc3 +7.538 draft_01362_00330 21321822 CCCCCCCCN1[CH]N(C)C=C1 +7.557 draft_01362_00331 15555156 OCc1coc(n1)c2ccccc2 +7.557 draft_01362_00332 5344 Cc1noc(N[S](=O)(=O)c2ccc(N)cc2)c1C +7.557 draft_01362_00333 40791 CNCCOC(c1ccccc1)c2ccccc2 +7.575 draft_01362_00334 24984926 CC[N+](CC)(CC([O-])=Nc1c(C)cccc1C)Cc2ccccc2 +7.587 draft_01362_00335 7456 COC(=O)c1ccc(O)cc1 +7.593 draft_01362_00336 2555 OC(=N)N1c2ccccc2C3OC3c4ccccc14 +7.593 draft_01362_00337 47457 OC1=NCC2(CCCCC2)C1 +7.633 draft_01362_00338 41781 CC(C)N=C(O)N[S](=O)(=O)C1=CNC=CC1=Nc2cccc(C)c2 +7.633 draft_01362_00339 8357 COc1cc(cc(OC)c1OC)C(O)=O +7.666 draft_01362_00340 3108 OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO +7.696 draft_01362_00341 5151398 CCN=C(O)NC1CCCCC1 +7.709 draft_01362_00342 7684 CC(O)=Nc1ccc(C)cc1 +7.721 draft_01362_00343 2723784 CC(C)[P](c1ccccc1)(c2ccccc2)c3ccccc3 +7.721 draft_01362_00344 3100 CN(C)CCOC(c1ccccc1)c2ccccc2 +7.721 draft_01362_00345 494138 COC(=O)C[P](c1ccccc1)(c2ccccc2)c3ccccc3 +7.75 draft_01362_00346 36879 CSC(C)C(C)=NOC(O)=NC +7.776 draft_01362_00347 13625 Oc1sc2ccccc2n1 +7.786 draft_01362_00348 2723932 C1CC1[P](c2ccccc2)(c3ccccc3)c4ccccc4 +7.849 draft_01362_00349 5038 CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N2C3CCCC3CC2C(O)=O +7.852 draft_01362_00350 3255 CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC3OC(C)CC(C3O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O +7.88 draft_01362_00351 88068 COC(=O)c1cccc(O)c1 +7.917 draft_01362_00352 135290 OC(=N)N1c2ccccc2C=Cc3ccc(O)cc13 +7.928 draft_01362_00353 2724215 C#CC[P](c1ccccc1)(c2ccccc2)c3ccccc3 +7.958 draft_01362_00354 32485 CCc1cccc(C)c1N +7.976 draft_01362_00355 2724169 C1COC(CC[P](c2ccccc2)(c3ccccc3)c4ccccc4)OC1 +7.995 draft_01362_00356 4927 CC(CN1c2ccccc2Sc3ccccc13)N(C)C +8 draft_01362_00357 73732 CCOC(=O)C[P](c1ccccc1)(c2ccccc2)c3ccccc3 +8.012 draft_01362_00358 77849 Cc1cc2[nH]nnc2cc1C +8.013 draft_01362_00359 7881 CCCCO[P](O)(=O)OCCCC +8.027 draft_01362_00360 19388302 OC(=O)c1ccc(cc1)c2ccccc2c3n[nH]nn3 +8.086 draft_01362_00361 87674 CCOC(=O)C(C)[P](c1ccccc1)(c2ccccc2)c3ccccc3 +8.09 draft_01362_00362 5323 COc1cc(N[S](=O)(=O)c2ccc(N)cc2)nc(OC)n1 +8.14 draft_01362_00363 13282 O[P](=O)(Oc1ccccc1)Oc2ccccc2 +8.159 draft_01362_00364 76845 Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 +8.178 draft_01362_00365 5062352 CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(C2O)N(C)C)C(CC=O)CC(C)C(=O)C=CC(=CC1COC4OC(C)C(O)C(OC)C4OC)C +8.2 draft_01362_00366 21902176 COCCCOc1cc(CC(CC(N)C(O)CC(C(C)C)C(O)=NCC(C)(C)C(O)=N)C(C)C)ccc1OC +8.208 draft_01362_00367 86290064 COCC(C)N(C(=O)C(O)=O)c1c(C)scc1C +8.21 draft_01362_00368 10443535 CC(C(O)=O)c1ccc(CC(C)(C)O)cc1 +8.232 draft_01362_00369 110678 CC(C)(c1ccc(OCC(O)CO)cc1)c2ccc(OCC(O)CO)cc2 +8.247 draft_01362_00370 6426849 CCc1cccc(C)c1N(C(C)COC)C(=O)C[S](O)(=O)=O +8.264 draft_01362_00371 712377 Sc1oc2ccccc2n1 +8.303 draft_01362_00372 3630851 COC(=O)CCCC[P](c1ccccc1)(c2ccccc2)c3ccccc3 +8.323 draft_01362_00373 3640 CC12CCC(=O)C=C1CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C23 +8.323 draft_01362_00374 5128037 COCCOC(O)=Nc1ccc(C)c(c1)N=C(O)OCCOC +8.341 draft_01362_00375 4691582 C(c1ccccn1)[P](c2ccccc2)(c3ccccc3)c4ccccc4 +8.341 draft_01362_00376 157881 COC(=O)CCCCCCCCC(=O)OC1CC(C)(C)N(C)C(C)(C)C1 +8.341 draft_01362_00377 93103 CCN=C(O)c1cccc(C)c1 +8.373 draft_01362_00378 8571 Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O +8.396 draft_01362_00379 521440 CC12CCC(=O)C=C1CCC3C4CCC(O)(C(=O)CO)C4(C)CC(=O)C23 +8.404 draft_01362_00380 2086 CSC(C)(C)C=NOC(O)=NC +8.432 draft_01362_00381 4894 CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO +8.432 draft_01362_00382 122252 CNCCC(Oc1cccc2ccccc12)c3sccc3 +8.432 draft_01362_00383 4345423 Nc1ccccc1C[P](c2ccccc2)(c3ccccc3)c4ccccc4 +8.469 draft_01362_00384 4900 CC12CC(=O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO +8.469 draft_01362_00385 17451 COC(O)=Nc1ccccc1 +8.483 draft_01362_00386 10444113 CC(Cc1ccc(cc1)C(C)C(O)=O)C(O)=O +8.5 draft_01362_00387 162920 CC(C(O)=O)c1ccc2cc(O)ccc2c1 +8.5 draft_01362_00388 2015 O=C1c2ccccc2Nc3ccccc13 +8.524 draft_01362_00389 21126562 [O]N([O-])c1ccc(C[P+](c2ccccc2)(c3ccccc3)c4ccccc4)cc1 +8.542 draft_01362_00390 2520 COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC +8.542 draft_01362_00391 7470 Cc1ccc(cc1)C(O)=O +8.546 draft_01362_00392 2082 CCCSc1ccc2nc([nH]c2c1)N=C(O)OC +8.59 draft_01362_00393 7418 Cc1cccc(c1)C(O)=O +8.6 draft_01362_00394 5052 COC1C(CC2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC2C1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6 +8.633 draft_01362_00395 164912 c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)c4ccccc4 +8.636 draft_01362_00396 4889 CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(O)=O)C12 +8.651 draft_01362_00397 13263 CCN=C1NC(NC(=N1)SC)=NC(C)C +8.67 draft_01362_00398 611697 CC12CCC3C(CCc4cc(O)ccc34)C1CC(O)C2=O +8.67 draft_01362_00399 78203 COC[P+]([O-])(c1ccccc1)c2ccccc2 +8.672 draft_01362_00400 4030 COC(O)=Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 +8.7 draft_01362_00401 3348 CC(C)(C(O)=O)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4 +8.706 draft_01362_00402 70672 C(c1ccccc1)[P](c2ccccc2)(c3ccccc3)c4ccccc4 +8.708 draft_01362_00403 2160 CN(C)CCC=C1c2ccccc2CCc3ccccc13 +8.761 draft_01362_00404 22074237 CCCC[P](CCCC)(CCCC)CC1OCCO1 +8.779 draft_01362_00405 7222 s1cnc2ccccc12 +8.816 draft_01362_00406 3560758 OC(=O)c1cccc2C(=O)c3ccccc3Nc12 +8.816 draft_01362_00407 74423 CC[P+]([O-])(c1ccccc1)c2ccccc2 +8.816 draft_01362_00408 101593708 CCN=C1N=C(NC(=N1)[S](C)=O)NC(C)(C)C +8.832 draft_01362_00409 36339 CCOC(=O)c1cncn1C(C)c2ccccc2 +8.834 draft_01362_00410 2733854 CC(C)(C)OC(=O)C[P](c1ccccc1)(c2ccccc2)c3ccccc3 +8.834 draft_01362_00411 8434 CCOC(=O)c1ccc(O)cc1 +8.85 draft_01362_00412 2794932 CC(=O)OCCCC[P](c1ccccc1)(c2ccccc2)c3ccccc3 +8.852 draft_01362_00413 159629 CCCC[P](c1ccccc1)(c2ccccc2)c3ccccc3 +8.861 draft_01362_00414 4663848 CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC3OC(C)CC(C3O)N(C)C)C(C)(CC(C)C(=O)C(C)C(O)C1(C)O)OC +8.861 draft_01362_00415 65999 CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C +8.87 draft_01362_00416 7479 CN(C)c1ccc(C=O)cc1 +8.87 draft_01362_00417 2554 OC(=N)N1c2ccccc2C=Cc3ccccc13 +8.874 draft_01362_00418 3804 COC1C(CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC(C)C)C(C)O3)C(C2O)N(C)C)OC(C)=O +8.957 draft_01362_00419 69297 ON(Cc1ccccc1)Cc2ccccc2 +8.999 draft_01362_00420 270655 CC(C)C(N=C(O)OC(C)(C)C)C(O)=O +9.016 draft_01362_00421 4159 CC1CC2C3CCC(O)(C(=O)CO)C3(C)CC(O)C2C4(C)C=CC(=O)C=C14 +9.016 draft_01362_00422 16559 OC1=NC2=C(CCC2)C(=O)N1C3CCCCC3 +9.017 draft_01362_00423 494184 CC(C)=CC[P](c1ccccc1)(c2ccccc2)c3ccccc3 +9.034 draft_01362_00424 13741 CCCCCCCC[N+](C)(C)Cc1ccccc1 +9.034 draft_01362_00425 12462 COc1cccc(OC)c1OC +9.053 draft_01362_00426 74189 O[P](=O)(OCc1ccccc1)OCc2ccccc2 +9.082 draft_01362_00427 591790 C1CCC(CC1)N=C2Nc3ccccc3S2 +9.12 draft_01362_00428 697993 Sc1sc2ccccc2n1 +9.126 draft_01362_00429 124611 CCCC[N+](CCCC)(CCCC)Cc1ccccc1 +9.176 draft_01362_00430 1775 OC1=NC(c2ccccc2)(c3ccccc3)C(=N1)O +9.189 draft_01362_00431 13101 CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1 +9.196 draft_01362_00432 6372861 O=C(C[P](c1ccccc1)(c2ccccc2)c3ccccc3)OCc4ccccc4 +9.209 draft_01362_00433 1493 Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O +9.217 draft_01362_00434 5339 OC(=O)C1=CC(C=CC1=O)=NNc2ccc(cc2)[S](=O)(=O)Nc3ccccn3 +9.235 draft_01362_00435 19099 OC(=N)N1c2ccccc2CCc3ccccc13 +9.29 draft_01362_00436 58705182 CN(C)[C]1C=CC(C=C1)=C(c2ccccc2)c3ccc(cc3)N(C)C +9.296 draft_01362_00437 3016976 CCOC(=C)[P](c1ccccc1)(c2ccccc2)c3ccccc3 +9.314 draft_01362_00438 2759380 CC(C)CC[P](c1ccccc1)(c2ccccc2)c3ccccc3 +9.345 draft_01362_00439 3749 CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 +9.363 draft_01362_00440 77901 C1CN(CCO1)c2sc3ccccc3n2 +9.381 draft_01362_00441 4659568 CCN(CC)C(=O)C(=Cc1cc(O)c(O)c(c1)[N+]([O-])=O)C#N +9.396 draft_01362_00442 70837 Oc1ccc(c(O)c1O)C(=O)c2ccccc2 +9.454 draft_01362_00443 2724471 CCOc1ccc(C[P](c2ccccc2)(c3ccccc3)c4ccccc4)cc1 +9.472 draft_01362_00444 13583 CCCCCCCCCCCCN +9.472 draft_01362_00445 5452 CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1 +9.472 draft_01362_00446 4944 CN=C(O)Oc1ccccc1OC(C)C +9.499 draft_01362_00447 3826 OC(=O)C1CCn2c1ccc2C(=O)c3ccccc3 +9.527 draft_01362_00448 16850 Oc1ccc2c(Oc3cc(O)ccc3C24OC(=O)c5ccccc45)c1 +9.527 draft_01362_00449 91695 CC(CN1CC(C)OC(C)C1)Cc2ccc(cc2)C(C)(C)C +9.527 draft_01362_00450 54676228 CN1C(=C(O)c2ccccc2[S]1(=O)=O)C(O)=Nc3ccccn3 +9.527 draft_01362_00451 4929 CSC1=NC(NC(N1)=NC(C)C)=NC(C)C +9.545 draft_01362_00452 3778 CC(C)C1=C(C)N(C)N(c2ccccc2)C1=O +9.545 draft_01362_00453 79683 CCOC(O)=N[S](=O)(=O)c1ccc(C)cc1 +9.588 draft_01362_00454 8885 CCCCCCCCO[S](O)(=O)=O +9.655 draft_01362_00455 23661 O=C1CC2(CCCCC2)CO1 +9.655 draft_01362_00456 75312 CCCC[P](CCCC)(CCCC)CCCC +9.655 draft_01362_00457 5402 CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12 +9.673 draft_01362_00458 13450 CCN=C1N=C(NC(=N1)SC)NC(C)(C)C +9.728 draft_01362_00459 6379708 C(COCc1ccccc1)C[P](c2ccccc2)(c3ccccc3)c4ccccc4 +9.746 draft_01362_00460 2566 CN=C(O)Oc1cccc2CC(C)(C)Oc12 +9.783 draft_01362_00461 29216 CN=C(O)N(C)c1sc2ccccc2n1 +9.801 draft_01362_00462 4687521 CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c5ccc6OCOc6c5)C1=O +9.802 draft_01362_00463 18391 CSc1ccc(O)cc1C +9.91 draft_01362_00464 330433 CCOCCOC(O)=Nc1ccc(C)c(c1)N=C(O)OCCOCC +9.915 draft_01362_00465 15842092 CCc1cccc(C)c1N(C(C)COC)C(=O)C(O)=O +9.947 draft_01362_00466 3334 COC(O)=Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 +9.956 draft_01362_00467 155886663 CC12CC=C3C(CCc4cc(O)ccc34)C1CCC2(O)CC#N +9.974 draft_01362_00468 76415573 CCC(CC)COC(=O)C(C)N[P+]([O-])(OCC1OC(C#N)(C(O)C1O)c2ccc3n2ncnc3N)Oc4ccccc4 +9.974 draft_01362_00469 67215 CN(C)c1ccc(cc1)C(c2ccccc2)c3ccc(cc3)N(C)C +9.978 draft_01362_00470 9685 CC12CCC3C(CCc4cc(O)c(O)cc34)C1CCC2=O +10.001 draft_01362_00471 2541 CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 +10.025 draft_01362_00472 11409499 COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(O)=Nc2nc(OC)cc(OC)n2 +10.034 draft_01362_00473 31208 Oc1ccc(Nc2ccccc2)cc1 +10.045 draft_01362_00474 65820 CC(C)(C(O)=O)c1ccc(cc1)C(=O)CCCN2CCC(CC2)OC(c3ccccc3)c4ccccc4 +10.056 draft_01362_00475 343975 CCOC(O)=Nc1ccc(C)c(c1)N=C(O)OCC +10.084 draft_01362_00476 9016 COc1ccc(OC)cc1 +10.147 draft_01362_00477 6129 CN=C(O)Oc1cccc2ccccc12 +10.17 draft_01362_00478 42586 COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C +10.17 draft_01362_00479 107970 CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 +10.202 draft_01362_00480 91590 CSC1=NC(=NC2CC2)N=C(N1)NC(C)(C)C +10.239 draft_01362_00481 11499530 CC(C)C(=O)c1ccc(cc1)C(C)C(O)=O +10.257 draft_01362_00482 36679 CC(C)c1ccc(NC(=O)N(C)C)cc1 +10.259 draft_01362_00483 544877 OC(NC1CCCCC1)=NCc2ccccc2 +10.293 draft_01362_00484 220502 CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C +10.348 draft_01362_00485 4547 CCOc1cc(CC(O)=NC(CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O +10.366 draft_01362_00486 13763 CCCCCCCCCC[N+](C)(C)Cc1ccccc1 +10.391 draft_01362_00487 4487554 CCC1CCCC(OC2CCC(C(C)O2)N(C)C)C(C)C(=O)C3=CC4C5CC(CC5C=CC4C3CC(=O)O1)OC6OC(C)C(OC)C(OC)C6OC +10.403 draft_01362_00488 549976 CC1(C)CCCC(C)(C)N1[O] +10.403 draft_01362_00489 450 CC12CCC3C(CCc4cc(O)ccc34)C1CCC2O +10.421 draft_01362_00490 220503 CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2O +10.421 draft_01362_00491 4284 CCN(CC)C(=O)c1cccc(C)c1 +10.439 draft_01362_00492 32518 CCCCCCCCCCCCCN1CC(C)OC(C)C1 +10.458 draft_01362_00493 13097 [O-][P+](c1ccccc1)(c2ccccc2)c3ccccc3 +10.549 draft_01362_00494 624988 COc1ccc2C3CCC4(C)C(CCC4=O)C3CCc2c1 +10.616 draft_01362_00495 23568 CCOc1ccc2ccccc2c1C(O)=NC3C4SC(C)(C)C(N4C3=O)C(O)=O +10.686 draft_01362_00496 87895 CCOC(=O)c1ccc(O)c(c1)[N+]([O-])=O +10.768 draft_01362_00497 4614670 CCOCCOC(=O)Nc1ccc(C)cc1 +10.768 draft_01362_00498 4891 O=C1CN(CC2N1CCc3ccccc23)C(=O)C4CCCCC4 +10.786 draft_01362_00499 14373162 CCC(C)(C)C(=O)OC1CC(CO)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C12 +10.796 draft_01362_00500 10168 OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 +10.822 draft_01362_00501 76293 [O-][P+](Cc1ccccc1)(c2ccccc2)c3ccccc3 +10.83 draft_01362_00502 86367 Cc1cc(nc(Nc2ccccc2)n1)C3CC3 +10.873 draft_01362_00503 10546 CCCO[P+]([O-])(OCCC)OCCC +10.877 draft_01362_00504 3825 CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2 +10.896 draft_01362_00505 4485 COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+]([O-])=O)C(=O)OC)C +10.896 draft_01362_00506 4161438 CCCCCCCCCCC(C(=O)c1ccc(OC)c(OC)c1)[N+](C)(C)C +10.907 draft_01362_00507 1302 COc1ccc2cc(ccc2c1)C(C)C(O)=O +10.968 draft_01362_00508 5408 CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2O +10.97 draft_01362_00509 8572 Oc1ccc(c(O)c1)C(=O)c2ccccc2 +10.987 draft_01362_00510 100478 COC(=O)C(=Cc1ccc(OC)cc1)C(=O)OC +11.026 draft_01362_00511 3509937 Cc1ccccc1NC(O)=NC2CCCCC2 +11.041 draft_01362_00512 2462 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(O1)C(=O)CO +11.062 draft_01362_00513 69232 Cc1ccccc1NC(O)=Nc2ccccc2C +11.066 draft_01362_00514 13254 Oc1ccc(Oc2ccccc2)cc1 +11.112 draft_01362_00515 699 CC12CCC3C(CCc4cc(O[S](O)(=O)=O)ccc34)C1CCC2=O +11.114 draft_01362_00516 4659569 Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O +11.114 draft_01362_00517 13138 CCCC[P+]([O-])(CCCC)CCCC +11.133 draft_01362_00518 4537 CC12CCC3C(CCC4=C3CCC(=O)C4)C1CCC2(O)C#C +11.224 draft_01362_00519 698 CC12CCC3C(CCc4cc(O)ccc34)C1CCC2=O +11.242 draft_01362_00520 4595868 CCCCCCCCCCC(C(=O)OC)[N+](C)(C)Cc1ccccc1 +11.279 draft_01362_00521 5011424 CCCCCCCCCCC(C(=O)c1ccc(OC)cc1)[N+](C)(C)C +11.443 draft_01362_00522 5650 CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)C(C(C)C)C(O)=O +11.461 draft_01362_00523 2335 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 +11.57 draft_01362_00524 4160 CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C +11.589 draft_01362_00525 76 CC12CCC3C(CC=C4CC(O)CCC34C)C1CCC2=O +11.589 draft_01362_00526 8754 CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 +11.644 draft_01362_00527 99393 [O-][P+](Cc1ccccc1)(Cc2ccccc2)Cc3ccccc3 +11.662 draft_01362_00528 3288 CC12CCC(=O)C=C1CCC3C2CCC4(C)C3CCC4(O)C#C +11.716 draft_01362_00529 3346292 CCCCCCCCCCC(C(=O)OCC)[N+](C)(C)Cc1ccccc1 +11.753 draft_01362_00530 8569 COc1ccc(c(O)c1)C(=O)c2ccccc2O +11.765 draft_01362_00531 53395233 COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(N=C(O)C(=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C)c5n6ccc(C)cc6nc5c4c3C2=O +11.775 draft_01362_00532 62907 CCN=C(O)C1CC(C)CCC1C(C)C +11.788 draft_01362_00533 3342 CC(C(O)=O)c1cccc(Oc2ccccc2)c1 +11.808 draft_01362_00534 521928 CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C +11.855 draft_01362_00535 33528 CCCCCCCCN1SC=CC1=O +11.936 draft_01362_00536 6914821 CC(C)OC(O)=NC(C(C)C)C(O)=NC(C)c1ccc(C)cc1 +12.027 draft_01362_00537 3149 CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 +12.063 draft_01362_00538 4542 CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C +12.118 draft_01362_00539 104865 COc1ccccc1Oc2c(N[S](=O)(=O)c3ccc(cc3)C(C)(C)C)nc(nc2OCCO)c4ncccn4 +12.209 draft_01362_00540 11989 CSc1sc2ccccc2n1 +12.265 draft_01362_00541 152326 c1ccc(cc1)[P](N=[P](c2ccccc2)(c3ccccc3)c4ccccc4)(c5ccccc5)c6ccccc6 +12.282 draft_01362_00542 14843 Cc1cc(OCCOCC[N+](C)(C)Cc2ccccc2)ccc1C(C)(C)CC(C)(C)C +12.373 draft_01362_00543 4507 CCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+]([O-])=O)C(=O)OC)C +12.4 draft_01362_00544 31362 CC(C)CC(C)(O)C#CC(C)(O)CC(C)C +12.417 draft_01362_00545 30692 N#CSCSc1sc2ccccc2n1 +12.497 draft_01362_00546 8981 CC1=CC(C)(C)Nc2ccccc12 +12.524 draft_01362_00547 541103 CC1CC2C(CCC3(C)C2CCC3(O)C(C)=O)C4(C)CCC(=O)C=C14 +12.596 draft_01362_00548 27189 CCN(CC)C(=O)C(C)Oc1cccc2ccccc12 +12.61 draft_01362_00549 10251 O=C1CC(Oc2ccccc12)c3ccccc3 +12.658 draft_01362_00550 3045266 CCCCCCCCCCCCCC(=O)OCC(O)CO[P+]([O-])([O-])OCC[N+](C)(C)C +12.676 draft_01362_00551 5076 CC(C)C(N=C(O)N(C)Cc1csc(n1)C(C)C)C(O)=NC(CC(O)C(Cc2ccccc2)N=C(O)OCc3scnc3)Cc4ccccc4 +12.683 draft_01362_00552 8570 COc1ccc(c(O)c1)C(=O)c2ccc(OC)cc2O +12.702 draft_01362_00553 5072621 CCCCCCCCCCCCOCC[N+](C)(C)Cc1ccccc1 +12.775 draft_01362_00554 8756 CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 +12.828 draft_01362_00555 43467 CC(C)O[P+]([O-])(Oc1ccccc1)Oc2ccccc2 +12.85 draft_01362_00556 3672 CC(C)Cc1ccc(cc1)C(C)C(O)=O +12.884 draft_01362_00557 139033776 CCC(CCC(C)O)COC(=O)c1ccccc1O +12.939 draft_01362_00558 4004 CCOC(=O)CC(S[P](=S)(OC)OC)C(=O)OCC +12.994 draft_01362_00559 14178862 CCCCCCCCCCCCCCCCN1[CH]C=CC=C1 +13.03 draft_01362_00560 8348 Oc1ccccc1C(=O)c2ccccc2 +13.067 draft_01362_00561 51605 CCOC(O)=NCCOc1ccc(Oc2ccccc2)cc1 +13.085 draft_01362_00562 135449328 COCC(O)=Nc1cc(Sc2ccccc2)ccc1N=C(N=C(O)OC)N=C(O)OC +13.103 draft_01362_00563 4781 CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 +13.113 draft_01362_00564 7108 N1c2ccccc2Sc3ccccc13 +13.184 draft_01362_00565 54455346 CNC(=O)C(=NOC)c1ccccc1COc2cc(C)ccc2C +13.267 draft_01362_00566 3271 CC12CCC3C(CCc4cc(OCc5ccccc5)ccc34)C1CC(O)C2O +13.504 draft_01362_00567 4632 COc1ccc(c(O)c1)C(=O)c2ccccc2 +13.596 draft_01362_00568 4583936 CCCCCCCCCCC(C(=O)OCCCCCC)[N+](C)(C)Cc1ccccc1 +13.596 draft_01362_00569 243274 CCOC(=O)C(C#N)=C(c1ccccc1)c2ccccc2 +13.705 draft_01362_00570 9837816 OC(=O)C(C#N)=C(c1ccccc1)c2ccccc2 +13.723 draft_01362_00571 4042 CC1CC2C(CCC3(C)C2CCC3(OC(C)=O)C(C)=O)C4(C)CCC(=O)C=C14 +13.742 draft_01362_00572 75993 CCSc1sc2ccccc2n1 +13.796 draft_01362_00573 4920 CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C +13.815 draft_01362_00574 139593917 CCC(CCC(C)O)COC(=O)C(C#N)=C(c1ccccc1)c2ccccc2 +13.833 draft_01362_00575 7231 C1CN(CCO1)SSc2sc3ccccc3n2 +13.85 draft_01362_00576 219958 CC(C)(c1ccc(O)c(c1)[N+]([O-])=O)c2ccc(O)c(c2)[N+]([O-])=O +13.854 draft_01362_00577 14994 CC(C)(C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O +13.862 draft_01362_00578 31357 CCCCO[P+]([O-])(OCCCC)OCCCC +13.869 draft_01362_00579 31203 CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 +14.015 draft_01362_00580 31355 CC(C)CO[P+]([O-])(OCC(C)C)OCC(C)C +14.07 draft_01362_00581 8289 [O-][P+](Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3 +14.088 draft_01362_00582 166480 Cc1cc(C)c(c(C)c1)C(=O)[P+]([O-])(c2ccccc2)c3ccccc3 +14.103 draft_01362_00583 4168643 OC(=NC1CCCCC1)N(Cc2ccccc2)Cc3ccccc3 +14.107 draft_01362_00584 991 CCO[P+]([S-])(OCC)Oc1ccc(cc1)[N+]([O-])=O +14.18 draft_01362_00585 4760 O=C1C(c2ccccc2)C(=O)c3ccccc13 +14.45 draft_01362_00586 157898 CC(CC(C)(C)C)C[P+](O)([O-])CC(C)CC(C)(C)C +14.508 draft_01362_00587 19758 [S-][P+](c1ccccc1)(c2ccccc2)c3ccccc3 +14.526 draft_01362_00588 3017 CCO[P+]([S-])(OCC)Oc1cc(C)nc(n1)C(C)C +14.542 draft_01362_00589 15089684 O=C1OCCOC(=O)c2ccc(cc2)C(=O)OCCOC(=O)c3ccc(cc3)C(=O)OCCOC(=O)c4ccc1cc4 +14.544 draft_01362_00590 4080 COc1ccc2C3CCC4(C)C(CCC4(O)C#C)C3CCc2c1 +14.544 draft_01362_00591 6319 N(c1ccccc1)c2ccc(Nc3ccccc3)cc2 +14.611 draft_01362_00592 16217941 CCOC(=O)c1cccc(c1)N2CCN(CC2)C(=O)OC(C)(C)C +14.631 draft_01362_00593 6540 CCCCOCCO[P+]([O-])(OCCOCCCC)OCCOCCCC +14.718 draft_01362_00594 24228 Oc1cc2ccccc2nc1C3C(=O)c4ccccc4C3=O +14.861 draft_01362_00595 9839306 CC(C)=CC1C(C(=O)OC2CC(=O)C(=C2C)CC#C)C1(C)C +14.891 draft_01362_00596 183729 CCCCCCCCCCCCCC[P](CCCC)(CCCC)CCCC +14.914 draft_01362_00597 8778 CCCCCCCCCCCCO[S](O)(=O)=O +14.942 draft_01362_00598 86554 CCCCCCCCCCCCCCCC(=O)OCC(O)CO[P+]([O-])([O-])OCC[N+](C)(C)C +14.946 draft_01362_00599 31205 CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 +15.201 draft_01362_00600 17113 Cc1ccc(O)c(c1)n2nc3ccccc3n2 +15.246 draft_01362_00601 11365502 CCCCCCCCCCCCCCCC(=O)OCC(CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)=O +15.402 draft_01362_00602 90303 CCOc1ccccc1NC(=O)C(=O)Nc2ccccc2CC +15.438 draft_01362_00603 4677798 CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C12 +15.467 draft_01362_00604 62020 CCCN(CCC)C(=O)SCc1ccccc1 +15.53 draft_01362_00605 5510 CN(C(=S)Oc1ccc2ccccc2c1)c3cccc(C)c3 +15.788 draft_01362_00606 34148 CC(C)c1ccccc1O[P+]([O-])(Oc2ccccc2)Oc3ccccc3 +15.87 draft_01362_00607 93311 [O-][P+](Oc1ccccc1)(Oc2ccccc2)Oc3cccc(O[P+]([O-])(Oc4ccccc4)Oc5ccccc5)c3 +15.924 draft_01362_00608 6529 Cc1ccc(O[P+]([O-])(Oc2ccc(C)cc2)Oc3ccc(C)cc3)cc1 +15.985 draft_01362_00609 14425 CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 +16.04 draft_01362_00610 84717 CCCCCCCCCCCCCCCC[P](CCCC)(CCCC)CCCC +16.132 draft_01362_00611 11442 CC(C)=CC1C(C(=O)OC2CC(=O)C(=C2C)CC=C)C1(C)C +16.132 draft_01362_00612 135503327 CCC[C](NOCC)=[C]1C(=O)C[CH](CC(C)SCC)CC1=O +16.157 draft_01362_00613 4868768 CCC(C)C1OC2(CC3CC(CC=C(C)C(OC4CC(OC)C(OC5CC(OC)C(N=C(C)O)C(C)O5)C(C)O4)C(C)C=CC=C6COC7C(O)C(=CC(C(=O)O3)C67O)C)O2)C=CC1C +16.198 draft_01362_00614 38479 CCC(CC)Nc1c(cc(C)c(C)c1[N+]([O-])=O)[N+]([O-])=O +16.405 draft_01362_00615 2785208 CCCCCCCC[P](CCCCCCCC)(CCCCCCCC)CCCCCCCC +16.989 draft_01362_00616 14716 CCCCC(CC)CO[P+]([O-])(Oc1ccccc1)Oc2ccccc2 +17.125 draft_01362_00617 11181837 CCCCCCCCCCCCCC[P](CCCCCC)(CCCCCC)CCCCCC +17.429 draft_01362_00618 34149 CC(C)c1ccccc1O[P+]([O-])(Oc2ccccc2)Oc3ccccc3C(C)C +17.591 draft_01362_00619 82146 Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C +17.664 draft_01362_00620 22571 CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c2ccccc2 +17.714 draft_01362_00621 9874825 CC(C)(c1ccc(O[P+]([O-])(Oc2ccccc2)Oc3ccccc3)cc1)c4ccc(O[P+]([O-])(Oc5ccccc5)Oc6ccccc6)cc4 +18.102 draft_01362_00622 6786 CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC +18.874 draft_01362_00623 75628 CC(C)c1ccc(O[P+]([O-])(Oc2ccc(cc2)C(C)C)Oc3ccc(cc3)C(C)C)cc1 +19.014 draft_01362_00624 15797 CCCCCCCCOc1ccc(c(O)c1)C(=O)c2ccccc2 +19.562 draft_01362_00625 62485 CC(C)(C)CC(C)(C)c1ccc(O)c(c1)n2nc3ccccc3n2 +20.39 draft_01362_00626 4243 CCC1(CCC(O1)C2(C)CCC3(CC(O)C(C)C(O3)C(C)C(OC)C(C)C(O)=O)O2)C4OC(CC4C)C5OC(O)(CO)C(C)CC5C +21.24 draft_01362_00627 4490 COC1CC(CC2CCC(C)C(O2)C(C)C(O)=O)OC3(OC(C)(CC3C)C4CCC(C)(O4)C5OC(CC5C)C6OC(O)(CO)C(C)CC6C)C1C +2.614 draft_01362_00628 1153 NC(Cc1ccc(O)cc1)C(O)=O +12.775 draft_01362_00629 2681 CCCCCCCCCCCCCCCC[N+](C)(C)C +10.759 draft_01362_00630 4277 C1CCC(CC1)NC(=O)NC2CCCCC2 +2.284 draft_01362_00631 5413 CC[N+](CC)(CC)CC +10.768 draft_01362_00632 7595 C1=CC=C(C=C1)NC(=O)NC2=CC=CC=C2 +10.001 draft_01362_00633 8153 CCCCCCCCCCCC[N+](C)(C)C +13.997 draft_01362_00634 8156 CCCCCCCCCCCCCCCCCC[N+](C)(C)C +11.365 draft_01362_00635 8211 CCCCCCCCCCCCCCN(C)C +6.006 draft_01362_00636 8925 COCCOCCOCCOCCOC +5.568 draft_01362_00637 9559 CCC[N+](CCC)(CCC)CCC +4.39 draft_01362_00638 13387 CN1CCCC1=O +11.497 draft_01362_00639 14251 CCCCCCCCCCCCCC[N+](C)(C)C +18.376 draft_01362_00640 15744 CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC +8.907 draft_01362_00641 16028 CCCC[N+](CCCC)(CCCC)CCCC +13.395 draft_01362_00642 16958 CCCCCCCCCC[N+](C)(C)CCCCCCCCCC +11.279 draft_01362_00643 17249 CCCCC[N+](CCCCC)(CCCCC)CCCCC +1.307 draft_01362_00644 18206 C[N+](C)(C)CC1CO1 +15.329 draft_01362_00645 18670 CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC +15.717 draft_01362_00646 23768 CCCCCCCCCCCCCCCCCCCC[N+](C)(C)C +16.898 draft_01362_00647 24953 CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC +13.577 draft_01362_00648 26690 CCCCCCCCCC(=O)N(C)C +13.03 draft_01362_00649 31281 CCCCCCCCCCCCCCCC[N+](C)(C)CC +7.009 draft_01362_00650 36209 CCCC[N+](C)(CCCC)CCCC +12.371 draft_01362_00651 61907 CCCCCCCCCC[N+](C)(C)CCCCCCCC +11.669 draft_01362_00652 62582 CCCCCCCC[N+](C)(C)CCCCCCCC +8.07 draft_01362_00653 65618 C[N+](C)(CCOC(C1=CC=CC=C1)C2=CC=CC=C2)[O-] +13.103 draft_01362_00654 75057 CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC +14.727 draft_01362_00655 77072 CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC +13.666 draft_01362_00656 82639 CCCCCCCCC=CCCCCCCCC[N+](C)(C)C +5.221 draft_01362_00657 83681 CC(C)(C)P(C(C)(C)C)C(C)(C)C +8.074 draft_01362_00658 548198 CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O +16.186 draft_01362_00659 2734118 CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC +12.596 draft_01362_00660 3033871 CCCCCCCCN1CCCC1=O +9.57 draft_01362_00661 3528502 CCCCC[N+](CCCC)(CCCC)CCCC +8.031 draft_01362_00662 6327869 C1=CC=C(C=C1)[P+](=O)C2=CC=CC=C2 +7.137 draft_01362_00663 11440922 C1=CC=C(C=C1)[P+](CCCCS(=O)(=O)[O-])(C2=CC=CC=C2)C3=CC=CC=C3 +7.21 draft_01362_00664 135056365 C1=CC=C(C=C1)[P+](CCCCC(=O)[O-])(C2=CC=CC=C2)C3=CC=CC=C3 +8.074 draft_01362_00665 5280343 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O +2.065 draft_01362_00666 187 CC(=O)OCC[N+](C)(C)C +8.323 draft_01362_00667 34312 C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N