Molecular Datasets
Collection
Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 100 items • Updated
Datasets:
name stringlengths 4 8 | energy stringlengths 14 19 | ip stringlengths 13 19 | ea stringlengths 13 23 | chi stringlengths 13 18 | smiles stringlengths 29 292 | source_smiles_variants stringlengths 33 296 | SMILES_original stringlengths 29 292 | SMILES_canonical stringlengths 29 292 | structure_key stringlengths 33 296 | structure_status stringclasses 1
value | wildcard_atom_count stringclasses 1
value | source_dataset stringclasses 1
value | source_table stringclasses 1
value | source_row_first int64 1 75.1k | observation_count int64 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mol5717 | -39620.6882268691 | 6.279740440385305 | 1.8951440591305166 | 4.087442249757911 | CC(C)NC(=O)CN1CCN(C(=O)c2ccc3oc(CCCc4ccccc4)nc3c2)CC1 | ["CC(C)NC(=O)CN1CCN(C(=O)c2ccc3oc(CCCc4ccccc4)nc3c2)CC1"] | CC(C)NC(=O)CN1CCN(C(=O)c2ccc3oc(CCCc4ccccc4)nc3c2)CC1 | CC(C)NC(=O)CN1CCN(C(=O)c2ccc3oc(CCCc4ccccc4)nc3c2)CC1 | ["CC(C)NC(=O)CN1CCN(C(=O)c2ccc3oc(CCCc4ccccc4)nc3c2)CC1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,015 | 1 |
mol5721 | -42526.910815348616 | 7.20322563088867 | 2.988304321818352 | 5.095764976353512 | CC(C)NC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1 | ["CC(C)NC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1"] | CC(C)NC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1 | CC(C)NC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1 | ["CC(C)NC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,056 | 1 |
mol57221 | -46802.1010058554 | 4.331252249340475 | 2.79221852549733 | 3.561735387418903 | Cc1cc(C)c(NC(=O)CSc2nc(COc3ccccc3)nc3ccccc23)c(C)c1 | ["Cc1cc(C)c(NC(=O)CSc2nc(COc3ccccc3)nc3ccccc23)c(C)c1"] | Cc1cc(C)c(NC(=O)CSc2nc(COc3ccccc3)nc3ccccc23)c(C)c1 | Cc1cc(C)c(NC(=O)CSc2nc(COc3ccccc3)nc3ccccc23)c(C)c1 | ["Cc1cc(C)c(NC(=O)CSc2nc(COc3ccccc3)nc3ccccc23)c(C)c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,069 | 1 |
mol57227 | -60308.49947961089 | 4.6298058694332065 | 3.0215803984132545 | 3.8256931339232314 | Cc1cc(C)c(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)c(C)c1 | ["Cc1cc(C)c(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)c(C)c1"] | Cc1cc(C)c(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)c(C)c1 | Cc1cc(C)c(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)c(C)c1 | ["Cc1cc(C)c(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)c(C)c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,075 | 1 |
mol57231 | -60114.80020712113 | 5.602028930304179 | 2.4755732502726797 | 4.0388010902884295 | Cc1cc(C)c(NC(=O)CSc2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2N)c(C)c1 | ["Cc1cc(C)c(NC(=O)CSc2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2N)c(C)c1"] | Cc1cc(C)c(NC(=O)CSc2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2N)c(C)c1 | Cc1cc(C)c(NC(=O)CSc2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2N)c(C)c1 | ["Cc1cc(C)c(NC(=O)CSc2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2N)c(C)c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,080 | 1 |
mol57253 | -31990.051206107953 | 4.210703555986792 | 0.9922431381452419 | 2.601473347066017 | Cc1cc(C)c(OCC(=O)OCC(=O)NC2CCCCCCC2)c(C)c1 | ["Cc1cc(C)c(OCC(=O)OCC(=O)NC2CCCCCCC2)c(C)c1"] | Cc1cc(C)c(OCC(=O)OCC(=O)NC2CCCCCCC2)c(C)c1 | Cc1cc(C)c(OCC(=O)OCC(=O)NC2CCCCCCC2)c(C)c1 | ["Cc1cc(C)c(OCC(=O)OCC(=O)NC2CCCCCCC2)c(C)c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,103 | 1 |
mol57255 | -44255.979194142 | 4.8527323707794565 | 2.2352895509162294 | 3.5440109608478427 | Cc1cc(C)c(OCCNC(=O)c2ccccc2Sc2ccccc2C#N)c(C)c1 | ["Cc1cc(C)c(OCCNC(=O)c2ccccc2Sc2ccccc2C#N)c(C)c1"] | Cc1cc(C)c(OCCNC(=O)c2ccccc2Sc2ccccc2C#N)c(C)c1 | Cc1cc(C)c(OCCNC(=O)c2ccccc2Sc2ccccc2C#N)c(C)c1 | ["Cc1cc(C)c(OCCNC(=O)c2ccccc2Sc2ccccc2C#N)c(C)c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,104 | 1 |
mol5726 | -34904.06916987122 | 6.227510361995722 | 2.4110854208917445 | 4.319297891443734 | CC(C)NC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O | ["CC(C)NC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O"] | CC(C)NC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O | CC(C)NC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O | ["CC(C)NC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,109 | 1 |
mol57267 | -50334.04604987386 | 9.134859895025588 | 0.04314424621771489 | 4.589002070621652 | Cc1cc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccncc2)c(C)c1 | ["Cc1cc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccncc2)c(C)c1"] | Cc1cc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccncc2)c(C)c1 | Cc1cc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccncc2)c(C)c1 | ["Cc1cc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccncc2)c(C)c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,117 | 1 |
mol57288 | -50531.83510401199 | 6.133312829870875 | 1.629179979581278 | 3.8812464047260766 | Cc1cc(C)c(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCc3ccc4c(c3)OCO4)CC2)c(C)c1 | ["Cc1cc(C)c(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCc3ccc4c(c3)OCO4)CC2)c(C)c1"] | Cc1cc(C)c(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCc3ccc4c(c3)OCO4)CC2)c(C)c1 | Cc1cc(C)c(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCc3ccc4c(c3)OCO4)CC2)c(C)c1 | ["Cc1cc(C)c(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCc3ccc4c(c3)OCO4)CC2)c(C)c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,140 | 1 |
mol57289 | -45834.35658575243 | 5.487998472484629 | 2.4009056770089114 | 3.94445207474677 | Cc1cc(C)c(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCc3ccccn3)CC2)c(C)c1 | ["Cc1cc(C)c(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCc3ccccn3)CC2)c(C)c1"] | Cc1cc(C)c(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCc3ccccn3)CC2)c(C)c1 | Cc1cc(C)c(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCc3ccccn3)CC2)c(C)c1 | ["Cc1cc(C)c(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCc3ccccn3)CC2)c(C)c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,141 | 1 |
mol57301 | -45768.27089011247 | 5.3484319291748825 | 1.2763148265505466 | 3.312373377862715 | Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NC[C@@H]3CCCO3)cc2c1 | ["Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NC[C@@H]3CCCO3)cc2c1"] | Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NC[C@@H]3CCCO3)cc2c1 | Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NC[C@@H]3CCCO3)cc2c1 | ["Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NC[C@@H]3CCCO3)cc2c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,156 | 1 |
mol57311 | -45154.814547463946 | 5.668716360147442 | 2.230747960534797 | 3.9497321603411204 | Cc1cc(C)c2cc(C#N)c(NCCNC(=S)NCCCN3CCOCC3)nc2c1 | ["Cc1cc(C)c2cc(C#N)c(NCCNC(=S)NCCCN3CCOCC3)nc2c1"] | Cc1cc(C)c2cc(C#N)c(NCCNC(=S)NCCCN3CCOCC3)nc2c1 | Cc1cc(C)c2cc(C#N)c(NCCNC(=S)NCCCN3CCOCC3)nc2c1 | ["Cc1cc(C)c2cc(C#N)c(NCCNC(=S)NCCCN3CCOCC3)nc2c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,167 | 1 |
mol57319 | -40041.86618829725 | 4.553802876027997 | 2.344030503920538 | 3.4489166899742676 | Cc1cc(C)c2cc(CN(CCO)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1 | ["Cc1cc(C)c2cc(CN(CCO)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1"] | Cc1cc(C)c2cc(CN(CCO)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1 | Cc1cc(C)c2cc(CN(CCO)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1 | ["Cc1cc(C)c2cc(CN(CCO)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,175 | 1 |
mol5732 | -42147.26120992736 | 6.918675244187323 | -0.09394241846925931 | 3.4123664128590323 | CC(C)NC(=O)CSc1nc2ccccc2n1CC(=O)N(C(C)C)C(C)C | ["CC(C)NC(=O)CSc1nc2ccccc2n1CC(=O)N(C(C)C)C(C)C"] | CC(C)NC(=O)CSc1nc2ccccc2n1CC(=O)N(C(C)C)C(C)C | CC(C)NC(=O)CSc1nc2ccccc2n1CC(=O)N(C(C)C)C(C)C | ["CC(C)NC(=O)CSc1nc2ccccc2n1CC(=O)N(C(C)C)C(C)C"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,176 | 1 |
mol57328 | -54883.64527200096 | 4.603715767910476 | 2.93601243076592 | 3.7698640993381978 | Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c2c1 | ["Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c2c1"] | Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c2c1 | Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c2c1 | ["Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c2c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,185 | 1 |
mol5734 | -60660.09090391352 | 5.542306089488926 | 0.6791913770321159 | 3.110748733260521 | CC(C)NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C[C@@H]1CCCO1 | ["CC(C)NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C[C@@H]1CCCO1"] | CC(C)NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C[C@@H]1CCCO1 | CC(C)NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C[C@@H]1CCCO1 | ["CC(C)NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C[C@@H]1CCCO1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,196 | 1 |
mol57365 | -38487.87668492582 | 7.280947508682883 | 0.18630663802056002 | 3.733627073351721 | Cc1cc(C)cc(C(=O)N[C@@H](CC(N)=O)c2ccc(NC3CCCC3)c([N+](=O)[O-])c2)c1 | ["Cc1cc(C)cc(C(=O)N[C@@H](CC(N)=O)c2ccc(NC3CCCC3)c([N+](=O)[O-])c2)c1"] | Cc1cc(C)cc(C(=O)N[C@@H](CC(N)=O)c2ccc(NC3CCCC3)c([N+](=O)[O-])c2)c1 | Cc1cc(C)cc(C(=O)N[C@@H](CC(N)=O)c2ccc(NC3CCCC3)c([N+](=O)[O-])c2)c1 | ["Cc1cc(C)cc(C(=O)N[C@@H](CC(N)=O)c2ccc(NC3CCCC3)c([N+](=O)[O-])c2)c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,221 | 1 |
mol57370 | -37416.09695602322 | 5.915100217585431 | 2.202380685114837 | 4.058740451350134 | Cc1cc(C)cc(C(=O)N[C@@H](CC(N)=O)c2ccc(NCC3CC3)c([N+](=O)[O-])c2)c1 | ["Cc1cc(C)cc(C(=O)N[C@@H](CC(N)=O)c2ccc(NCC3CC3)c([N+](=O)[O-])c2)c1"] | Cc1cc(C)cc(C(=O)N[C@@H](CC(N)=O)c2ccc(NCC3CC3)c([N+](=O)[O-])c2)c1 | Cc1cc(C)cc(C(=O)N[C@@H](CC(N)=O)c2ccc(NCC3CC3)c([N+](=O)[O-])c2)c1 | ["Cc1cc(C)cc(C(=O)N[C@@H](CC(N)=O)c2ccc(NCC3CC3)c([N+](=O)[O-])c2)c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,227 | 1 |
mol57386 | -52822.03204194022 | 5.666628611600925 | 2.19079796432689 | 3.9287132879639075 | Cc1cc(C)cc(C(=O)Nc2nnc(SCC(=O)NC[C@@H]3CCCO3)s2)c1 | ["Cc1cc(C)cc(C(=O)Nc2nnc(SCC(=O)NC[C@@H]3CCCO3)s2)c1"] | Cc1cc(C)cc(C(=O)Nc2nnc(SCC(=O)NC[C@@H]3CCCO3)s2)c1 | Cc1cc(C)cc(C(=O)Nc2nnc(SCC(=O)NC[C@@H]3CCCO3)s2)c1 | ["Cc1cc(C)cc(C(=O)Nc2nnc(SCC(=O)NC[C@@H]3CCCO3)s2)c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,244 | 1 |
mol57407 | -46668.23482462797 | 6.045306707718508 | 1.4071053733313246 | 3.7262060405249167 | Cc1cc(C)cc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)c1 | ["Cc1cc(C)cc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)c1"] | Cc1cc(C)cc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)c1 | Cc1cc(C)cc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)c1 | ["Cc1cc(C)cc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,268 | 1 |
mol57416 | -45210.43247525294 | 5.587604242237273 | 1.8826351220530542 | 3.7351196821451635 | Cc1cc(C)cc(N([C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)c1 | ["Cc1cc(C)cc(N([C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)c1"] | Cc1cc(C)cc(N([C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)c1 | Cc1cc(C)cc(N([C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)c1 | ["Cc1cc(C)cc(N([C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,278 | 1 |
mol57422 | -51430.640970816086 | 4.726544222877698 | 0.8699409573864431 | 2.798242590132071 | Cc1cc(C)cc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)c1 | ["Cc1cc(C)cc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)c1"] | Cc1cc(C)cc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)c1 | Cc1cc(C)cc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)c1 | ["Cc1cc(C)cc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,285 | 1 |
mol57455 | -44166.98168627563 | 5.837084516182127 | 1.8805970033147141 | 3.858840759748421 | Cc1cc(C)cc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccccc2)c1 | ["Cc1cc(C)cc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccccc2)c1"] | Cc1cc(C)cc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccccc2)c1 | Cc1cc(C)cc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccccc2)c1 | ["Cc1cc(C)cc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccccc2)c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,321 | 1 |
mol57466 | -42947.798425381065 | 5.016090845606465 | 2.9742208530897702 | 3.995155849348117 | Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nc3nc(C)cc(C)n3n2)c1 | ["Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nc3nc(C)cc(C)n3n2)c1"] | Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nc3nc(C)cc(C)n3n2)c1 | Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nc3nc(C)cc(C)n3n2)c1 | ["Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nc3nc(C)cc(C)n3n2)c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,333 | 1 |
mol57543 | -35811.07931727595 | 5.453981169329465 | 2.057151285780417 | 3.755566227554941 | Cc1cc(C)cc(OCC(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)c1 | ["Cc1cc(C)cc(OCC(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)c1"] | Cc1cc(C)cc(OCC(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)c1 | Cc1cc(C)cc(OCC(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)c1 | ["Cc1cc(C)cc(OCC(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,417 | 1 |
mol57548 | -38996.82192296185 | 3.370981181991471 | 2.3587078322512482 | 2.8648445071213597 | Cc1cc(C)cc(OCC(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 | ["Cc1cc(C)cc(OCC(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1"] | Cc1cc(C)cc(OCC(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 | Cc1cc(C)cc(OCC(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 | ["Cc1cc(C)cc(OCC(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,422 | 1 |
mol5756 | -32696.757433778905 | 7.603035420183005 | 2.6078614592552185 | 5.105448439719112 | CC(C)NC(=O)c1ccccc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 | ["CC(C)NC(=O)c1ccccc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1"] | CC(C)NC(=O)c1ccccc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 | CC(C)NC(=O)c1ccccc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 | ["CC(C)NC(=O)c1ccccc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,432 | 1 |
mol57563 | -47241.051996001064 | 3.872215129372953 | 1.2883547200601781 | 2.5802849247165662 | Cc1cc(C)cc(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)c1 | ["Cc1cc(C)cc(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)c1"] | Cc1cc(C)cc(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)c1 | Cc1cc(C)cc(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)c1 | ["Cc1cc(C)cc(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,436 | 1 |
mol57598 | -34231.1368584751 | 5.656012621888115 | 2.3225391389295367 | 3.9892758804088255 | Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCCOc2ccccc2)n1 | ["Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCCOc2ccccc2)n1"] | Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCCOc2ccccc2)n1 | Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCCOc2ccccc2)n1 | ["Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCCOc2ccccc2)n1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,474 | 1 |
mol57603 | -68652.98770733958 | 5.653660179249141 | 2.021271586559711 | 3.8374658829044264 | Cc1cc(C)n(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)n1 | ["Cc1cc(C)n(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)n1"] | Cc1cc(C)n(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)n1 | Cc1cc(C)n(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)n1 | ["Cc1cc(C)n(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)n1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,481 | 1 |
mol57621 | -34329.89779322469 | 5.98975413557323 | 1.057222633684892 | 3.5234883846290606 | Cc1cc(C)n(CCCNC(=O)c2cc(COc3ccc(C)c(C)c3)on2)n1 | ["Cc1cc(C)n(CCCNC(=O)c2cc(COc3ccc(C)c(C)c3)on2)n1"] | Cc1cc(C)n(CCCNC(=O)c2cc(COc3ccc(C)c(C)c3)on2)n1 | Cc1cc(C)n(CCCNC(=O)c2cc(COc3ccc(C)c(C)c3)on2)n1 | ["Cc1cc(C)n(CCCNC(=O)c2cc(COc3ccc(C)c(C)c3)on2)n1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,501 | 1 |
mol57632 | -33762.49453025086 | 5.364435872031933 | 1.8482170302573335 | 3.606326451144634 | Cc1cc(C)n(CCNC(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(C)o2)n1 | ["Cc1cc(C)n(CCNC(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(C)o2)n1"] | Cc1cc(C)n(CCNC(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(C)o2)n1 | Cc1cc(C)n(CCNC(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(C)o2)n1 | ["Cc1cc(C)n(CCNC(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(C)o2)n1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,513 | 1 |
mol57637 | -35738.509328159846 | 6.968471544146621 | 1.726322139436082 | 4.347396841791352 | Cc1cc(C)n(CCNC(=O)c2cc(COc3ccc4ncccc4c3)on2)n1 | ["Cc1cc(C)n(CCNC(=O)c2cc(COc3ccc4ncccc4c3)on2)n1"] | Cc1cc(C)n(CCNC(=O)c2cc(COc3ccc4ncccc4c3)on2)n1 | Cc1cc(C)n(CCNC(=O)c2cc(COc3ccc4ncccc4c3)on2)n1 | ["Cc1cc(C)n(CCNC(=O)c2cc(COc3ccc4ncccc4c3)on2)n1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,518 | 1 |
mol57639 | -40837.37340719403 | 6.892393479899918 | 1.9950231129678804 | 4.443708296433899 | Cc1cc(C)n(Cc2ccc(C(=O)N/N=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)o2)n1 | ["Cc1cc(C)n(Cc2ccc(C(=O)N/N=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)o2)n1"] | Cc1cc(C)n(Cc2ccc(C(=O)N/N=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)o2)n1 | Cc1cc(C)n(Cc2ccc(C(=O)N/N=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)o2)n1 | ["Cc1cc(C)n(Cc2ccc(C(=O)N/N=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)o2)n1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,520 | 1 |
mol57658 | -33791.525309123484 | 5.40747615178168 | 0.7330013338484915 | 3.0702387428150852 | Cc1cc(C)nc(CCNC(=O)C[C@@H]2C(=O)NCCN2Cc2ccccc2)n1 | ["Cc1cc(C)nc(CCNC(=O)C[C@@H]2C(=O)NCCN2Cc2ccccc2)n1"] | Cc1cc(C)nc(CCNC(=O)C[C@@H]2C(=O)NCCN2Cc2ccccc2)n1 | Cc1cc(C)nc(CCNC(=O)C[C@@H]2C(=O)NCCN2Cc2ccccc2)n1 | ["Cc1cc(C)nc(CCNC(=O)C[C@@H]2C(=O)NCCN2Cc2ccccc2)n1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,541 | 1 |
mol57669 | -35672.336851011 | 7.242163574866443 | 0.9832370916172826 | 4.112700333241863 | Cc1cc(C)nc(N2CCC[C@@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)n1 | ["Cc1cc(C)nc(N2CCC[C@@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)n1"] | Cc1cc(C)nc(N2CCC[C@@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)n1 | Cc1cc(C)nc(N2CCC[C@@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)n1 | ["Cc1cc(C)nc(N2CCC[C@@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)n1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,553 | 1 |
mol57692 | -46732.68326382275 | 6.984664152597901 | 2.0141174980480128 | 4.4993908253229575 | Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(F)cc3)cc2)n1 | ["Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(F)cc3)cc2)n1"] | Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(F)cc3)cc2)n1 | Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(F)cc3)cc2)n1 | ["Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(F)cc3)cc2)n1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,579 | 1 |
mol57726 | -73671.57283306845 | 6.277093149515938 | 2.5967889207100514 | 4.436941035112994 | Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)n1 | ["Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)n1"] | Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)n1 | Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)n1 | ["Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)n1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,617 | 1 |
mol57738 | -45067.993218623466 | 7.178651831680687 | 0.7082830443998958 | 3.943467438040291 | Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)n1 | ["Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)n1"] | Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)n1 | Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)n1 | ["Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)n1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,630 | 1 |
mol57740 | -41407.328414977856 | 7.082673836402342 | 2.1812815127204743 | 4.631977674561408 | Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3ccccn3)cc2)n1 | ["Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3ccccn3)cc2)n1"] | Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3ccccn3)cc2)n1 | Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3ccccn3)cc2)n1 | ["Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3ccccn3)cc2)n1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,633 | 1 |
mol57762 | -58881.013294296485 | 5.419791242343158 | 2.5622544370199014 | 3.9910228396815293 | Cc1cc(C)nc(SCc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2Cc2ccco2)n1 | ["Cc1cc(C)nc(SCc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2Cc2ccco2)n1"] | Cc1cc(C)nc(SCc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2Cc2ccco2)n1 | Cc1cc(C)nc(SCc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2Cc2ccco2)n1 | ["Cc1cc(C)nc(SCc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2Cc2ccco2)n1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,657 | 1 |
mol57768 | -75084.54031496763 | 6.573915317340133 | 3.0804774892606575 | 4.827196403300396 | Cc1cc(C2=NO[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F | ["Cc1cc(C2=NO[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F"] | Cc1cc(C2=NO[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F | Cc1cc(C2=NO[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F | ["Cc1cc(C2=NO[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,663 | 1 |
mol57774 | -34487.46290591143 | 7.209293110439577 | 1.7502597666298239 | 4.479776438534699 | Cc1cc(CN(C)C(=O)[C@@H]2CCC(=O)N(CCc3cccc(F)c3)C2)on1 | ["Cc1cc(CN(C)C(=O)[C@@H]2CCC(=O)N(CCc3cccc(F)c3)C2)on1"] | Cc1cc(CN(C)C(=O)[C@@H]2CCC(=O)N(CCc3cccc(F)c3)C2)on1 | Cc1cc(CN(C)C(=O)[C@@H]2CCC(=O)N(CCc3cccc(F)c3)C2)on1 | ["Cc1cc(CN(C)C(=O)[C@@H]2CCC(=O)N(CCc3cccc(F)c3)C2)on1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,670 | 1 |
mol57821 | -65197.70869304952 | 7.579289257526398 | 1.1883429646477452 | 4.3838161110870715 | Cc1cc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OCC(=O)NC1CCCCC1 | ["Cc1cc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OCC(=O)NC1CCCCC1"] | Cc1cc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OCC(=O)NC1CCCCC1 | Cc1cc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OCC(=O)NC1CCCCC1 | ["Cc1cc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OCC(=O)NC1CCCCC1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,723 | 1 |
mol57835 | -73083.33398810164 | 6.334429833622856 | 1.6390849742260236 | 3.9867574039244396 | Cc1cc(Cl)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OCC(N)=O | ["Cc1cc(Cl)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OCC(N)=O"] | Cc1cc(Cl)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OCC(N)=O | Cc1cc(Cl)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OCC(N)=O | ["Cc1cc(Cl)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OCC(N)=O"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,738 | 1 |
mol57858 | -60517.934850083 | 5.796766134762964 | 1.8796693817090744 | 3.8382177582360186 | Cc1cc(Cl)ccc1OCC(=O)N1CCCN(C(=O)COc2ccc(Cl)cc2C)CC1 | ["Cc1cc(Cl)ccc1OCC(=O)N1CCCN(C(=O)COc2ccc(Cl)cc2C)CC1"] | Cc1cc(Cl)ccc1OCC(=O)N1CCCN(C(=O)COc2ccc(Cl)cc2C)CC1 | Cc1cc(Cl)ccc1OCC(=O)N1CCCN(C(=O)COc2ccc(Cl)cc2C)CC1 | ["Cc1cc(Cl)ccc1OCC(=O)N1CCCN(C(=O)COc2ccc(Cl)cc2C)CC1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,763 | 1 |
mol57867 | -44162.42126155193 | 6.96436379912816 | 2.3906415244593595 | 4.67750266179376 | Cc1cc(Cl)ccc1OCCCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1 | ["Cc1cc(Cl)ccc1OCCCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1"] | Cc1cc(Cl)ccc1OCCCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1 | Cc1cc(Cl)ccc1OCCCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1 | ["Cc1cc(Cl)ccc1OCCCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,773 | 1 |
mol5789 | -57622.08378323539 | 7.099755082453298 | 3.231740915297049 | 5.165747998875174 | CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)c(Cl)c1 | ["CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)c(Cl)c1"] | CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)c(Cl)c1 | CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)c(Cl)c1 | ["CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)c(Cl)c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,798 | 1 |
mol57903 | -42617.9384134321 | 5.492734391560952 | 1.6945705664974928 | 3.5936524790292226 | Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(OC(C)C)cc2)no1 | ["Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(OC(C)C)cc2)no1"] | Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(OC(C)C)cc2)no1 | Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(OC(C)C)cc2)no1 | ["Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(OC(C)C)cc2)no1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,813 | 1 |
mol57917 | -52623.40174926911 | 5.8837372054669865 | 1.3994861846298725 | 3.6416116950484296 | Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)NCCc3ccc(Cl)cc3)cc12 | ["Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)NCCc3ccc(Cl)cc3)cc12"] | Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)NCCc3ccc(Cl)cc3)cc12 | Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)NCCc3ccc(Cl)cc3)cc12 | ["Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)NCCc3ccc(Cl)cc3)cc12"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,828 | 1 |
mol57926 | -32795.49754471014 | 4.124534657799479 | 2.570890613092505 | 3.3477126354459927 | Cc1cc(/N=N/c2ccccc2)c(NC[C@@H](O)[C@@H](O)[C@H](O)CO)cc1C | ["Cc1cc(/N=N/c2ccccc2)c(NC[C@@H](O)[C@@H](O)[C@H](O)CO)cc1C"] | Cc1cc(/N=N/c2ccccc2)c(NC[C@@H](O)[C@@H](O)[C@H](O)CO)cc1C | Cc1cc(/N=N/c2ccccc2)c(NC[C@@H](O)[C@@H](O)[C@H](O)CO)cc1C | ["Cc1cc(/N=N/c2ccccc2)c(NC[C@@H](O)[C@@H](O)[C@H](O)CO)cc1C"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,838 | 1 |
mol57938 | -59269.311467576015 | 4.995158551357279 | 3.1566579158901162 | 4.0759082336236965 | Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@]2(C)O4)no1 | ["Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@]2(C)O4)no1"] | Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@]2(C)O4)no1 | Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@]2(C)O4)no1 | ["Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@]2(C)O4)no1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,851 | 1 |
mol57941 | -37449.891647472235 | 8.076518809015203 | -1.7069602794775214 | 3.184779264768841 | Cc1cc(NC(=O)C[C@]23C[C@H]4C[C@H](C[C@](CC(=O)Nc5cc(C)on5)(C4)C2)C3)no1 | ["Cc1cc(NC(=O)C[C@]23C[C@H]4C[C@H](C[C@](CC(=O)Nc5cc(C)on5)(C4)C2)C3)no1"] | Cc1cc(NC(=O)C[C@]23C[C@H]4C[C@H](C[C@](CC(=O)Nc5cc(C)on5)(C4)C2)C3)no1 | Cc1cc(NC(=O)C[C@]23C[C@H]4C[C@H](C[C@](CC(=O)Nc5cc(C)on5)(C4)C2)C3)no1 | ["Cc1cc(NC(=O)C[C@]23C[C@H]4C[C@H](C[C@](CC(=O)Nc5cc(C)on5)(C4)C2)C3)no1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,855 | 1 |
mol57960 | -42200.32964972247 | 6.160516568815403 | 2.0046608800891796 | 4.0825887244522905 | Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC[C@@H]2CCCO2)Cc2ccc(F)cc2)no1 | ["Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC[C@@H]2CCCO2)Cc2ccc(F)cc2)no1"] | Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC[C@@H]2CCCO2)Cc2ccc(F)cc2)no1 | Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC[C@@H]2CCCO2)Cc2ccc(F)cc2)no1 | ["Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC[C@@H]2CCCO2)Cc2ccc(F)cc2)no1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,875 | 1 |
mol57971 | -44819.9018470302 | 6.945428178204859 | 0.1689235445117836 | 3.5571758613583215 | Cc1cc(NC(=O)CCC(=O)N(C[C@@H]2CCCO2)[C@@H](C(=O)NC2CCCC2)c2ccccc2C)no1 | ["Cc1cc(NC(=O)CCC(=O)N(C[C@@H]2CCCO2)[C@@H](C(=O)NC2CCCC2)c2ccccc2C)no1"] | Cc1cc(NC(=O)CCC(=O)N(C[C@@H]2CCCO2)[C@@H](C(=O)NC2CCCC2)c2ccccc2C)no1 | Cc1cc(NC(=O)CCC(=O)N(C[C@@H]2CCCO2)[C@@H](C(=O)NC2CCCC2)c2ccccc2C)no1 | ["Cc1cc(NC(=O)CCC(=O)N(C[C@@H]2CCCO2)[C@@H](C(=O)NC2CCCC2)c2ccccc2C)no1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,886 | 1 |
mol57984 | -43682.90927285099 | 5.65128512678108 | 2.239395918293269 | 3.945340522537175 | Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)no1 | ["Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)no1"] | Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)no1 | Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)no1 | ["Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)no1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,900 | 1 |
mol57995 | -43781.64456956374 | 7.018154829154736 | 0.21472458690998125 | 3.616439708032359 | Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCCC3)CCCCC2)no1 | ["Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCCC3)CCCCC2)no1"] | Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCCC3)CCCCC2)no1 | Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCCC3)CCCCC2)no1 | ["Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCCC3)CCCCC2)no1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,912 | 1 |
mol58007 | -46384.704678906484 | 6.801194894637535 | 1.186512197353208 | 3.993853545995371 | Cc1cc(NC(=O)CCC(=O)N(c2cccc(F)c2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)no1 | ["Cc1cc(NC(=O)CCC(=O)N(c2cccc(F)c2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)no1"] | Cc1cc(NC(=O)CCC(=O)N(c2cccc(F)c2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)no1 | Cc1cc(NC(=O)CCC(=O)N(c2cccc(F)c2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)no1 | ["Cc1cc(NC(=O)CCC(=O)N(c2cccc(F)c2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)no1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,926 | 1 |
mol58029 | -63754.28989638616 | 5.426006389866201 | 2.8890392227479684 | 4.157522806307085 | Cc1cc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)no1 | ["Cc1cc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)no1"] | Cc1cc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)no1 | Cc1cc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)no1 | ["Cc1cc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)no1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,950 | 1 |
mol5803 | -32693.7356698828 | 5.620544327457383 | 1.9258627595927884 | 3.7732035435250864 | CC(C)Nc1nc(NC(C)C)nc(OCCOC(=O)c2ccccc2)n1 | ["CC(C)Nc1nc(NC(C)C)nc(OCCOC(=O)c2ccccc2)n1"] | CC(C)Nc1nc(NC(C)C)nc(OCCOC(=O)c2ccccc2)n1 | CC(C)Nc1nc(NC(C)C)nc(OCCOC(=O)c2ccccc2)n1 | ["CC(C)Nc1nc(NC(C)C)nc(OCCOC(=O)c2ccccc2)n1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,951 | 1 |
mol58052 | -44078.93524021502 | 6.95429438856626 | 1.3557544950122544 | 4.155024441789257 | Cc1cc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)c(C)c2)no1 | ["Cc1cc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)c(C)c2)no1"] | Cc1cc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)c(C)c2)no1 | Cc1cc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)c(C)c2)no1 | ["Cc1cc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)c(C)c2)no1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,976 | 1 |
mol58055 | -47824.2162773711 | 5.919210160068245 | 2.2759504906850676 | 4.097580325376655 | Cc1cc(NC(=O)COC(=O)COc2ccc(Cl)cc2C)c([N+](=O)[O-])cc1C | ["Cc1cc(NC(=O)COC(=O)COc2ccc(Cl)cc2C)c([N+](=O)[O-])cc1C"] | Cc1cc(NC(=O)COC(=O)COc2ccc(Cl)cc2C)c([N+](=O)[O-])cc1C | Cc1cc(NC(=O)COC(=O)COc2ccc(Cl)cc2C)c([N+](=O)[O-])cc1C | ["Cc1cc(NC(=O)COC(=O)COc2ccc(Cl)cc2C)c([N+](=O)[O-])cc1C"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,979 | 1 |
mol58068 | -50302.1159064044 | 6.7191873277907765 | 1.8680112218713487 | 4.293599274831061 | Cc1cc(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)no1 | ["Cc1cc(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)no1"] | Cc1cc(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)no1 | Cc1cc(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)no1 | ["Cc1cc(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)no1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,993 | 1 |
mol58069 | -49738.14236514248 | 7.030788603842815 | 1.6517533240000015 | 4.341270963921409 | Cc1cc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)no1 | ["Cc1cc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)no1"] | Cc1cc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)no1 | Cc1cc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)no1 | ["Cc1cc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)no1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,994 | 1 |
mol58072 | -34276.462075317475 | 6.9627644656306495 | 1.6084802319069706 | 4.285622348768809 | Cc1cc(NC(=O)COC(=O)c2cccc(OCc3ccccc3)c2)no1 | ["Cc1cc(NC(=O)COC(=O)c2cccc(OCc3ccccc3)c2)no1"] | Cc1cc(NC(=O)COC(=O)c2cccc(OCc3ccccc3)c2)no1 | Cc1cc(NC(=O)COC(=O)c2cccc(OCc3ccccc3)c2)no1 | ["Cc1cc(NC(=O)COC(=O)c2cccc(OCc3ccccc3)c2)no1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 50,998 | 1 |
mol58088 | -60328.78644790576 | 5.908200041967595 | 2.6770923059062124 | 4.292646173936904 | Cc1cc(NC(=O)CSc2ccc3nnc(CCNS(=O)(=O)c4ccccc4)n3n2)no1 | ["Cc1cc(NC(=O)CSc2ccc3nnc(CCNS(=O)(=O)c4ccccc4)n3n2)no1"] | Cc1cc(NC(=O)CSc2ccc3nnc(CCNS(=O)(=O)c4ccccc4)n3n2)no1 | Cc1cc(NC(=O)CSc2ccc3nnc(CCNS(=O)(=O)c4ccccc4)n3n2)no1 | ["Cc1cc(NC(=O)CSc2ccc3nnc(CCNS(=O)(=O)c4ccccc4)n3n2)no1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,015 | 1 |
mol58117 | -55815.30570291203 | 5.597822609278233 | 3.3900427957024704 | 4.493932702490352 | Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCCC(=O)O)no1 | ["Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCCC(=O)O)no1"] | Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCCC(=O)O)no1 | Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCCC(=O)O)no1 | ["Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCCC(=O)O)no1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,048 | 1 |
mol58134 | -50682.22611651012 | 6.045035448868015 | 3.8947200165281375 | 4.969877732698076 | Cc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)n(-c2ccccc2)n1 | ["Cc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)n(-c2ccccc2)n1"] | Cc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)n(-c2ccccc2)n1 | Cc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)n(-c2ccccc2)n1 | ["Cc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)n(-c2ccccc2)n1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,067 | 1 |
mol58202 | -46650.889159221646 | 6.228569371732636 | 3.6741304892784807 | 4.951349930505558 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccccc3)cc2)no1 | ["Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccccc3)cc2)no1"] | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccccc3)cc2)no1 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccccc3)cc2)no1 | ["Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccccc3)cc2)no1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,143 | 1 |
mol58228 | -59464.10739732055 | 7.61333809740272 | 2.770168114150927 | 5.191753105776824 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2)no1 | ["Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2)no1"] | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2)no1 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2)no1 | ["Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2)no1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,171 | 1 |
mol58235 | -79317.02488869222 | 7.538998533651587 | 2.588908183963844 | 5.063953358807715 | Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(C)c(Cl)cc3Cl)cc2)no1 | ["Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(C)c(Cl)cc3Cl)cc2)no1"] | Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(C)c(Cl)cc3Cl)cc2)no1 | Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(C)c(Cl)cc3Cl)cc2)no1 | ["Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(C)c(Cl)cc3Cl)cc2)no1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,179 | 1 |
mol58250 | -60006.11835144411 | 5.71681140998065 | 1.7873482962460892 | 3.7520798531133694 | Cc1cc(Nc2ncnc3ccc(-c4ccc(CNCCS(C)(=O)=O)o4)cc23)ccc1Oc1ccn2ncnc2c1 | ["Cc1cc(Nc2ncnc3ccc(-c4ccc(CNCCS(C)(=O)=O)o4)cc23)ccc1Oc1ccn2ncnc2c1"] | Cc1cc(Nc2ncnc3ccc(-c4ccc(CNCCS(C)(=O)=O)o4)cc23)ccc1Oc1ccn2ncnc2c1 | Cc1cc(Nc2ncnc3ccc(-c4ccc(CNCCS(C)(=O)=O)o4)cc23)ccc1Oc1ccn2ncnc2c1 | ["Cc1cc(Nc2ncnc3ccc(-c4ccc(CNCCS(C)(=O)=O)o4)cc23)ccc1Oc1ccn2ncnc2c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,193 | 1 |
mol58269 | -38125.13712456314 | 4.735746517172416 | 3.2392194032570423 | 3.98748296021473 | Cc1cc(O[C@@H](C)C(=O)NC[C@H](O)c2ccccc2)c2c3c(c(=O)oc2c1)CCCC3 | ["Cc1cc(O[C@@H](C)C(=O)NC[C@H](O)c2ccccc2)c2c3c(c(=O)oc2c1)CCCC3"] | Cc1cc(O[C@@H](C)C(=O)NC[C@H](O)c2ccccc2)c2c3c(c(=O)oc2c1)CCCC3 | Cc1cc(O[C@@H](C)C(=O)NC[C@H](O)c2ccccc2)c2c3c(c(=O)oc2c1)CCCC3 | ["Cc1cc(O[C@@H](C)C(=O)NC[C@H](O)c2ccccc2)c2c3c(c(=O)oc2c1)CCCC3"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,212 | 1 |
mol58277 | -34873.34279510687 | 7.046285568897699 | 2.067022911342791 | 4.556654240120245 | Cc1cc(O[C@@H](C)C(=O)NCCCn2ccnc2)c2c(C)c(C)c(=O)oc2c1 | ["Cc1cc(O[C@@H](C)C(=O)NCCCn2ccnc2)c2c(C)c(C)c(=O)oc2c1"] | Cc1cc(O[C@@H](C)C(=O)NCCCn2ccnc2)c2c(C)c(C)c(=O)oc2c1 | Cc1cc(O[C@@H](C)C(=O)NCCCn2ccnc2)c2c(C)c(C)c(=O)oc2c1 | ["Cc1cc(O[C@@H](C)C(=O)NCCCn2ccnc2)c2c(C)c(C)c(=O)oc2c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,221 | 1 |
mol5828 | -37884.86828923939 | 6.270161788946851 | 1.3905575852335847 | 3.8303596870902177 | 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 | ["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"] | 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 | 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 | ["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"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,224 | 1 |
mol58284 | -39070.17850330782 | 6.179018635560172 | 1.790254637032939 | 3.984636636296555 | Cc1cc(O[C@@H](C)C(=O)N[C@H](C(=O)O)c2ccccc2)c2c3c(c(=O)oc2c1)CCC3 | ["Cc1cc(O[C@@H](C)C(=O)N[C@H](C(=O)O)c2ccccc2)c2c3c(c(=O)oc2c1)CCC3"] | Cc1cc(O[C@@H](C)C(=O)N[C@H](C(=O)O)c2ccccc2)c2c3c(c(=O)oc2c1)CCC3 | Cc1cc(O[C@@H](C)C(=O)N[C@H](C(=O)O)c2ccccc2)c2c3c(c(=O)oc2c1)CCC3 | ["Cc1cc(O[C@@H](C)C(=O)N[C@H](C(=O)O)c2ccccc2)c2c3c(c(=O)oc2c1)CCC3"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,229 | 1 |
mol58289 | -62886.10609332581 | 6.456540383189652 | 2.9179595226422204 | 4.687249952915935 | Cc1cc(OCC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)ccc1Cl | ["Cc1cc(OCC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)ccc1Cl"] | Cc1cc(OCC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)ccc1Cl | Cc1cc(OCC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)ccc1Cl | ["Cc1cc(OCC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)ccc1Cl"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,234 | 1 |
mol58293 | -49466.90462395235 | 6.070413032175566 | 2.9825845837549423 | 4.526498807965254 | Cc1cc(OCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)O)c2c(C)cc(=O)oc2c1 | ["Cc1cc(OCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)O)c2c(C)cc(=O)oc2c1"] | Cc1cc(OCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)O)c2c(C)cc(=O)oc2c1 | Cc1cc(OCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)O)c2c(C)cc(=O)oc2c1 | ["Cc1cc(OCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)O)c2c(C)cc(=O)oc2c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,239 | 1 |
mol58356 | -44864.03272663199 | 5.956358456437767 | 1.619728471928613 | 3.7880434641831906 | Cc1cc(OCc2cc(C(=O)N(C)CC3CCOCC3)no2)cc(C)c1Cl | ["Cc1cc(OCc2cc(C(=O)N(C)CC3CCOCC3)no2)cc(C)c1Cl"] | Cc1cc(OCc2cc(C(=O)N(C)CC3CCOCC3)no2)cc(C)c1Cl | Cc1cc(OCc2cc(C(=O)N(C)CC3CCOCC3)no2)cc(C)c1Cl | ["Cc1cc(OCc2cc(C(=O)N(C)CC3CCOCC3)no2)cc(C)c1Cl"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,304 | 1 |
mol58384 | -53443.71875909054 | 3.684415308232236 | 2.78548385053828 | 3.2349495793852574 | Cc1cc(Oc2ccc3nc(COc4ccc(C[C@@H]5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N | ["Cc1cc(Oc2ccc3nc(COc4ccc(C[C@@H]5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N"] | Cc1cc(Oc2ccc3nc(COc4ccc(C[C@@H]5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N | Cc1cc(Oc2ccc3nc(COc4ccc(C[C@@H]5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N | ["Cc1cc(Oc2ccc3nc(COc4ccc(C[C@@H]5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,334 | 1 |
mol58390 | -50701.84133919632 | 6.81909103841169 | 1.8195438639767159 | 4.319317451194204 | Cc1cc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)C[C@@H]2CCCO2)ccc1-n1cnnn1 | ["Cc1cc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)C[C@@H]2CCCO2)ccc1-n1cnnn1"] | Cc1cc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)C[C@@H]2CCCO2)ccc1-n1cnnn1 | Cc1cc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)C[C@@H]2CCCO2)ccc1-n1cnnn1 | ["Cc1cc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)C[C@@H]2CCCO2)ccc1-n1cnnn1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,340 | 1 |
mol58393 | -44079.148668379734 | 7.614169715663403 | 2.149855474391638 | 4.88201259502752 | Cc1cc(S(=O)(=O)N(Cc2ccccc2F)C2CC2)ccc1-n1cnnn1 | ["Cc1cc(S(=O)(=O)N(Cc2ccccc2F)C2CC2)ccc1-n1cnnn1"] | Cc1cc(S(=O)(=O)N(Cc2ccccc2F)C2CC2)ccc1-n1cnnn1 | Cc1cc(S(=O)(=O)N(Cc2ccccc2F)C2CC2)ccc1-n1cnnn1 | ["Cc1cc(S(=O)(=O)N(Cc2ccccc2F)C2CC2)ccc1-n1cnnn1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,343 | 1 |
mol58402 | -42091.61186421367 | 7.240770476388441 | 2.047969261059997 | 4.64436986872422 | Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccccc1 | ["Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccccc1"] | Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccccc1 | Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccccc1 | ["Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccccc1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,353 | 1 |
mol58406 | -50396.61077716898 | 5.4703400013846215 | 2.4961336108233803 | 3.983236806104 | Cc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccco2)ccc1F | ["Cc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccco2)ccc1F"] | Cc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccco2)ccc1F | Cc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccco2)ccc1F | ["Cc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccco2)ccc1F"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,357 | 1 |
mol58409 | -45214.981726829894 | 6.264588565802487 | 2.1680244882501656 | 4.216306527026326 | Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NC[C@@H]1CCCO1 | ["Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NC[C@@H]1CCCO1"] | Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NC[C@@H]1CCCO1 | Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NC[C@@H]1CCCO1 | ["Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NC[C@@H]1CCCO1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,360 | 1 |
mol58410 | -47185.9266276363 | 6.985623647876215 | 1.979207728410418 | 4.482415688143316 | Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCCCn1ccnc1 | ["Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCCCn1ccnc1"] | Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCCCn1ccnc1 | Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCCCn1ccnc1 | ["Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCCCn1ccnc1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,361 | 1 |
mol58418 | -46841.10829821874 | 6.589140170928073 | 2.3362931634906925 | 4.462716667209384 | Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1cccc(F)c1 | ["Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1cccc(F)c1"] | Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1cccc(F)c1 | Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1cccc(F)c1 | ["Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1cccc(F)c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,369 | 1 |
mol58427 | -45740.592950666985 | 5.936959047636241 | 2.6776410268758815 | 4.307300037256061 | Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)NCc1cccnc1 | ["Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)NCc1cccnc1"] | Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)NCc1cccnc1 | Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)NCc1cccnc1 | ["Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)NCc1cccnc1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,379 | 1 |
mol58428 | -48952.36308194809 | 5.778031988427803 | 0.9193432133565118 | 3.348687600892158 | Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1CCN(Cc2ccccc2)CC1 | ["Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1CCN(Cc2ccccc2)CC1"] | Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1CCN(Cc2ccccc2)CC1 | Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1CCN(Cc2ccccc2)CC1 | ["Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1CCN(Cc2ccccc2)CC1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,380 | 1 |
mol58445 | -49651.87680529562 | 6.313146538470713 | 2.2114450661364926 | 4.262295802303603 | Cc1cc(S[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc12 | ["Cc1cc(S[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc12"] | Cc1cc(S[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc12 | Cc1cc(S[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc12 | ["Cc1cc(S[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc12"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,399 | 1 |
mol58468 | -43510.52331711893 | 6.110583843642274 | 2.1277833091547924 | 4.119183576398534 | Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1 | ["Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1"] | Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1 | Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1 | ["Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,424 | 1 |
mol58501 | -49957.323554121074 | 7.041175867280977 | -0.310021392085859 | 3.36557723759756 | Cc1cc2c3c([nH]c2cc1S(=O)(=O)NCc1ccc(CN2CCCCCC2)o1)CCCC3=O | ["Cc1cc2c3c([nH]c2cc1S(=O)(=O)NCc1ccc(CN2CCCCCC2)o1)CCCC3=O"] | Cc1cc2c3c([nH]c2cc1S(=O)(=O)NCc1ccc(CN2CCCCCC2)o1)CCCC3=O | Cc1cc2c3c([nH]c2cc1S(=O)(=O)NCc1ccc(CN2CCCCCC2)o1)CCCC3=O | ["Cc1cc2c3c([nH]c2cc1S(=O)(=O)NCc1ccc(CN2CCCCCC2)o1)CCCC3=O"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,458 | 1 |
mol58539 | -42206.759263937965 | 5.6964812275907155 | 0.794202366312978 | 3.2453417969518465 | Cc1cc2nc(CCN(C(=S)NC[C@@H]3CCCO3)C3CCCC3)[nH]c2cc1C | ["Cc1cc2nc(CCN(C(=S)NC[C@@H]3CCCO3)C3CCCC3)[nH]c2cc1C"] | Cc1cc2nc(CCN(C(=S)NC[C@@H]3CCCO3)C3CCCC3)[nH]c2cc1C | Cc1cc2nc(CCN(C(=S)NC[C@@H]3CCCO3)C3CCCC3)[nH]c2cc1C | ["Cc1cc2nc(CCN(C(=S)NC[C@@H]3CCCO3)C3CCCC3)[nH]c2cc1C"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,499 | 1 |
mol5855 | -38047.04901275018 | 5.103984869889176 | 1.433221668366298 | 3.268603269127737 | CC(C)OC(=O)c1cc2c(ccn2C)n1CC(=O)N(Cc1ccccc1)c1ccccc1 | ["CC(C)OC(=O)c1cc2c(ccn2C)n1CC(=O)N(Cc1ccccc1)c1ccccc1"] | CC(C)OC(=O)c1cc2c(ccn2C)n1CC(=O)N(Cc1ccccc1)c1ccccc1 | CC(C)OC(=O)c1cc2c(ccn2C)n1CC(=O)N(Cc1ccccc1)c1ccccc1 | ["CC(C)OC(=O)c1cc2c(ccn2C)n1CC(=O)N(Cc1ccccc1)c1ccccc1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,509 | 1 |
mol58592 | -34490.49018749873 | 4.682862536737664 | 1.9649643353018365 | 3.323913436019751 | Cc1ccc(-c2ccc(=O)n(CC(=O)NCCN(CC(C)C)CC(C)C)n2)cc1 | ["Cc1ccc(-c2ccc(=O)n(CC(=O)NCCN(CC(C)C)CC(C)C)n2)cc1"] | Cc1ccc(-c2ccc(=O)n(CC(=O)NCCN(CC(C)C)CC(C)C)n2)cc1 | Cc1ccc(-c2ccc(=O)n(CC(=O)NCCN(CC(C)C)CC(C)C)n2)cc1 | ["Cc1ccc(-c2ccc(=O)n(CC(=O)NCCN(CC(C)C)CC(C)C)n2)cc1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,556 | 1 |
mol58603 | -42449.76050805212 | 5.857173325665582 | 2.676253252036396 | 4.266713288850989 | Cc1ccc(-c2ccc3nnc(SCC(=O)NC[C@@H]4CCCO4)n3n2)cc1 | ["Cc1ccc(-c2ccc3nnc(SCC(=O)NC[C@@H]4CCCO4)n3n2)cc1"] | Cc1ccc(-c2ccc3nnc(SCC(=O)NC[C@@H]4CCCO4)n3n2)cc1 | Cc1ccc(-c2ccc3nnc(SCC(=O)NC[C@@H]4CCCO4)n3n2)cc1 | ["Cc1ccc(-c2ccc3nnc(SCC(=O)NC[C@@H]4CCCO4)n3n2)cc1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,569 | 1 |
mol58606 | -56570.88737833542 | 5.2867884639885325 | 3.443205772569826 | 4.364997118279179 | Cc1ccc(-c2cn(-c3ccccc3)c(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)n2)cc1C | ["Cc1ccc(-c2cn(-c3ccccc3)c(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)n2)cc1C"] | Cc1ccc(-c2cn(-c3ccccc3)c(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)n2)cc1C | Cc1ccc(-c2cn(-c3ccccc3)c(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)n2)cc1C | ["Cc1ccc(-c2cn(-c3ccccc3)c(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)n2)cc1C"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,572 | 1 |
mol5861 | -36552.747698844985 | 5.531146478723254 | 1.3853163163239994 | 3.458231397523626 | CC(C)OC[C@@H](O)CN1CCN(C[C@@H](O)COc2ccc3c(c2)OCO3)CC1 | ["CC(C)OC[C@@H](O)CN1CCN(C[C@@H](O)COc2ccc3c(c2)OCO3)CC1"] | CC(C)OC[C@@H](O)CN1CCN(C[C@@H](O)COc2ccc3c(c2)OCO3)CC1 | CC(C)OC[C@@H](O)CN1CCN(C[C@@H](O)COc2ccc3c(c2)OCO3)CC1 | ["CC(C)OC[C@@H](O)CN1CCN(C[C@@H](O)COc2ccc3c(c2)OCO3)CC1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,576 | 1 |
mol58612 | -55624.085443070435 | 5.674052437111615 | 3.1907761904081324 | 4.432414313759872 | Cc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)NCc2ccc(F)cc2)cc1 | ["Cc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)NCc2ccc(F)cc2)cc1"] | Cc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)NCc2ccc(F)cc2)cc1 | Cc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)NCc2ccc(F)cc2)cc1 | ["Cc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)NCc2ccc(F)cc2)cc1"] | valid | 0 | marcel_drugs75k | marcel_drugs75k/Drugs | 51,579 | 1 |
End of preview. Expand in Data Studio
MARCEL conformer-ensemble benchmark
Molecular properties learned from conformer ensembles: Drugs-75K and the catalyst binding-energy set. The Kraken and enantiomeric-excess sets are not redistributed; see marcel_kraken and marcel_ee.
Part of the Molecular Datasets collection.
Get started
from datasets import load_dataset
dataset = load_dataset("liuganghuggingface/moldata-marcel", "drugs75k")
Where the data comes from
- Original data: https://github.com/SXKDZ/MARCEL/tree/main/datasets/Drugs
- Original study: MARCEL catalyst binding-energy benchmark primary reference
Tables
| Config | Contents | Grade | Splits | Rows | Targets |
|---|---|---|---|---|---|
drugs75k |
MARCEL Drugs-75K | care | full | 74,809 | energy (regression; units not specified), ip Ionization potential (regression; units not specified), ea Electron affinity (regression; units not specified), chi Electronegativity (regression; units not specified) |
data/ contains rows with readable molecular structures; identical observations are collapsed. observations/ contains all source rows.
Source label columns are text, including values such as <10. SMILES_original retains the input representation; SMILES_canonical provides a canonical representation. structure_key groups molecular components, and structure_status records parsing outcomes.
Files and modalities
| Modality | Where | Content |
|---|---|---|
| 3D structures and source labels | structures/drugs75k/Drugs.zip (259 MB) |
Original MARCEL Drugs archive, including all conformers and original identifiers. Preserve the bundled labels and identifier mapping from the original README. |
| source files | files/bde/BDE.zip (44 MB) |
Original source file in its native format. |
| source files | files/bde/source_README.md (0 MB) |
Original source file in its native format. |
| source files | files/bde/LICENSE (0 MB) |
Original source file in its native format. |
Download an individual file:
from huggingface_hub import hf_hub_download
path = hf_hub_download("liuganghuggingface/moldata-marcel", "structures/drugs75k/Drugs.zip", repo_type="dataset")
Data quality
Each config is graded on its own (Grade column above); metadata.json lists each config's quality tags.
Dataset notes
- AIMNet predictions are DFT-derived model labels rather than independent DFT calculations for every conformer.
- Requires ensembles and aggregation weights, not just a single SMILES.
- 290 original molecule identifiers have multiple distinct source SMILES strings across conformers; all variants are listed and no arbitrary primary SMILES is assigned to those rows.
- BDE is the benchmark name; its labels describe catalyst binding energies.
- Metal identity, ligand pairs, and bound/unbound geometries describe each catalyst example.
- The original ligands.sdf has no conformer for 1139 label identifiers; source labels remain intact.
- The original substrates.sdf has no conformer for 1139 label identifiers; source labels remain intact.
License
Dataset-wide license: unspecified. Original source.
Citation
Cite the original study and data source:
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