Molecular Datasets
Collection
Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 206 items • Updated
Datasets:
smiles stringlengths 1 681 | AMES stringclasses 3
values | BBB_Martins stringclasses 3
values | Bioavailability_Ma stringclasses 3
values | CYP1A2_Veith stringclasses 3
values | CYP2C19_Veith stringclasses 3
values | CYP2C9_Substrate_CarbonMangels stringclasses 3
values | CYP2C9_Veith stringclasses 3
values | CYP2D6_Substrate_CarbonMangels stringclasses 3
values | CYP2D6_Veith stringclasses 3
values | CYP3A4_Substrate_CarbonMangels stringclasses 3
values | CYP3A4_Veith stringclasses 3
values | Caco2_Wang stringclasses 592
values | Carcinogens_Lagunin stringclasses 3
values | Clearance_Hepatocyte_AZ stringclasses 320
values | Clearance_Microsome_AZ stringclasses 287
values | ClinTox stringclasses 3
values | DILI stringclasses 3
values | HIA_Hou stringclasses 3
values | Half_Life_Obach stringclasses 194
values | HydrationFreeEnergy_FreeSolv stringclasses 487
values | LD50_Zhu stringlengths 0 19 | Lipophilicity_AstraZeneca stringclasses 554
values | NR-AR-LBD stringclasses 3
values | NR-AR stringclasses 3
values | NR-AhR stringclasses 3
values | NR-Aromatase stringclasses 3
values | NR-ER-LBD stringclasses 3
values | NR-ER stringclasses 3
values | NR-PPAR-gamma stringclasses 3
values | PAMPA_NCATS stringclasses 3
values | PPBR_AZ stringclasses 319
values | Pgp_Broccatelli stringclasses 3
values | SR-ARE stringclasses 3
values | SR-ATAD5 stringclasses 3
values | SR-HSE stringclasses 3
values | SR-MMP stringclasses 3
values | SR-p53 stringclasses 3
values | Skin_Reaction stringclasses 3
values | Solubility_AqSolDB stringlengths 0 19 | VDss_Lombardo stringclasses 304
values | hERG stringclasses 3
values | SMILES_original stringlengths 1 681 | SMILES_canonical stringlengths 1 681 | structure_key stringlengths 5 685 | structure_status stringclasses 1
value | wildcard_atom_count stringclasses 2
values | source_dataset stringclasses 1
value | source_table stringclasses 1
value | source_row_first int64 1 52.7k | observation_count int64 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Nc1nc(=O)[nH]c2[nH]cnc12 | -3.38 | Nc1nc(=O)[nH]c2[nH]cnc12 | Nc1nc(=O)[nH]c2[nH]cnc12 | ["Nc1nc(=O)[nH]c2[nH]cnc12"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,005 | 1 | ||||||||||||||||||||||||||||||||||||||||
Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1 | -1.4832 | Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1 | Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1 | ["Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,008 | 1 | ||||||||||||||||||||||||||||||||||||||||
Nc1nc(=O)c2[nH]c(=O)c(=O)[nH]c2[nH]1 | -5.1655 | Nc1nc(=O)c2[nH]c(=O)c(=O)[nH]c2[nH]1 | Nc1nc(=O)c2[nH]c(=O)c(=O)[nH]c2[nH]1 | ["Nc1nc(=O)c2[nH]c(=O)c(=O)[nH]c2[nH]1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,009 | 1 | ||||||||||||||||||||||||||||||||||||||||
Nc1nc(C(F)(F)F)c2[nH]cnc2n1 | -3.1346 | Nc1nc(C(F)(F)F)c2[nH]cnc2n1 | Nc1nc(C(F)(F)F)c2[nH]cnc2n1 | ["Nc1nc(C(F)(F)F)c2[nH]cnc2n1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,015 | 1 | ||||||||||||||||||||||||||||||||||||||||
Nc1nc(N)c(N=O)c(N)n1 | -3.8454729507 | Nc1nc(N)c(N=O)c(N)n1 | Nc1nc(N)c(N=O)c(N)n1 | ["Nc1nc(N)c(N=O)c(N)n1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,019 | 1 | ||||||||||||||||||||||||||||||||||||||||
Nc1nc(N)c2nc(N)[nH]c2n1 | -1.52 | Nc1nc(N)c2nc(N)[nH]c2n1 | Nc1nc(N)c2nc(N)[nH]c2n1 | ["Nc1nc(N)c2nc(N)[nH]c2n1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,020 | 1 | ||||||||||||||||||||||||||||||||||||||||
Nc1nc(N)c2nc[nH]c2n1 | -1.8 | Nc1nc(N)c2nc[nH]c2n1 | Nc1nc(N)c2nc[nH]c2n1 | ["Nc1nc(N)c2nc[nH]c2n1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,021 | 1 | ||||||||||||||||||||||||||||||||||||||||
Nc1nc(N)c2nccnc2n1 | -2.69 | Nc1nc(N)c2nccnc2n1 | Nc1nc(N)c2nccnc2n1 | ["Nc1nc(N)c2nccnc2n1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,022 | 1 | ||||||||||||||||||||||||||||||||||||||||
Nc1nc(N)nc(N)n1.O=P(O)(O)O | -1.7594101934 | Nc1nc(N)nc(N)n1.O=P(O)(O)O | Nc1nc(N)nc(N)n1.O=P(O)(O)O | ["Nc1nc(N)nc(N)n1.O=P(O)(O)O"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,023 | 1 | ||||||||||||||||||||||||||||||||||||||||
Nc1nc2[nH]cnc2c(=S)[nH]1 | -3.31 | 2.89 | Nc1nc2[nH]cnc2c(=S)[nH]1 | Nc1nc2[nH]cnc2c(=S)[nH]1 | ["Nc1nc2[nH]cnc2c(=S)[nH]1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,028 | 1 | |||||||||||||||||||||||||||||||||||||||
Nc1nccnc1C(=O)O | -1.7631595965 | Nc1nccnc1C(=O)O | Nc1nccnc1C(=O)O | ["Nc1nccnc1C(=O)O"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,039 | 1 | ||||||||||||||||||||||||||||||||||||||||
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O | 0.2948 | Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O | Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O | ["Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,042 | 1 | ||||||||||||||||||||||||||||||||||||||||
O.O.O.O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Al+3] | -0.9408131942 | O.O.O.O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Al+3] | O.O.O.O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Al+3] | ["O.O.O.O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Al+3]"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,049 | 1 | ||||||||||||||||||||||||||||||||||||||||
O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Co+2] | 0.3618761934000001 | O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Co+2] | O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Co+2] | ["O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Co+2]"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,052 | 1 | ||||||||||||||||||||||||||||||||||||||||
O.O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Li+].[Li+].[Li+] | 0.2218764714 | O.O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Li+].[Li+].[Li+] | O.O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Li+].[Li+].[Li+] | ["O.O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Li+].[Li+].[Li+]"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,055 | 1 | ||||||||||||||||||||||||||||||||||||||||
O.O.O.O.O=S(=O)([O-])O.O=S(=O)([O-])[O-].[Ce+3] | -0.2918169735 | O.O.O.O.O=S(=O)([O-])O.O=S(=O)([O-])[O-].[Ce+3] | O.O.O.O.O=S(=O)([O-])O.O=S(=O)([O-])[O-].[Ce+3] | ["O.O.O.O.O=S(=O)([O-])O.O=S(=O)([O-])[O-].[Ce+3]"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,056 | 1 | ||||||||||||||||||||||||||||||||||||||||
O.O.O.O.[Cl-].[Cl-].[Mn+2] | 0.5826413073 | O.O.O.O.[Cl-].[Cl-].[Mn+2] | O.O.O.O.[Cl-].[Cl-].[Mn+2] | ["O.O.O.O.[Cl-].[Cl-].[Mn+2]"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,058 | 1 | ||||||||||||||||||||||||||||||||||||||||
O.O.O.O.[Na+].[Na+].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-] | -0.4201864202 | O.O.O.O.[Na+].[Na+].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-] | O.O.O.O.[Na+].[Na+].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-] | ["O.O.O.O.[Na+].[Na+].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,059 | 1 | ||||||||||||||||||||||||||||||||||||||||
O.O.O.[Li+].[O-][Cl+3]([O-])([O-])[O-] | 0.4612188619 | O.O.O.[Li+].[O-][Cl+3]([O-])([O-])[O-] | O.O.O.[Li+].[O-][Cl+3]([O-])([O-])[O-] | ["O.O.O.[Li+].[O-][Cl+3]([O-])([O-])[O-]"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,060 | 1 | ||||||||||||||||||||||||||||||||||||||||
O.O=S(=O)(O)O.[Pb] | -4.226296415899999 | O.O=S(=O)(O)O.[Pb] | O.O=S(=O)(O)O.[Pb] | ["O.O=S(=O)(O)O.[Pb]"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,065 | 1 | ||||||||||||||||||||||||||||||||||||||||
O.O=S(=O)([O-])[O-].[Zn+2] | 0.0702954323 | O.O=S(=O)([O-])[O-].[Zn+2] | O.O=S(=O)([O-])[O-].[Zn+2] | ["O.O=S(=O)([O-])[O-].[Zn+2]"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,066 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(/C=C/c1ccccc1)OCCc1ccccc1 | -5.4019396274 | O=C(/C=C/c1ccccc1)OCCc1ccccc1 | O=C(/C=C/c1ccccc1)OCCc1ccccc1 | ["O=C(/C=C/c1ccccc1)OCCc1ccccc1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,074 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(C(=O)c1cc([N+](=O)[O-])ccc1O)c1cc([N+](=O)[O-])ccc1O | -3.5214 | O=C(C(=O)c1cc([N+](=O)[O-])ccc1O)c1cc([N+](=O)[O-])ccc1O | O=C(C(=O)c1cc([N+](=O)[O-])ccc1O)c1cc([N+](=O)[O-])ccc1O | ["O=C(C(=O)c1cc([N+](=O)[O-])ccc1O)c1cc([N+](=O)[O-])ccc1O"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,076 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F | -1.4997434273 | O=C(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F | O=C(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F | ["O=C(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,078 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(C1CC1)N(O)C1CCCCC1 | -2.04 | O=C(C1CC1)N(O)C1CCCCC1 | O=C(C1CC1)N(O)C1CCCCC1 | ["O=C(C1CC1)N(O)C1CCCCC1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,079 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | -2.639897679 | O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | ["O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,092 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(COC(=O)c1ccccc1)NC(CO)(CO)CO | -1.27 | O=C(COC(=O)c1ccccc1)NC(CO)(CO)CO | O=C(COC(=O)c1ccccc1)NC(CO)(CO)CO | ["O=C(COC(=O)c1ccccc1)NC(CO)(CO)CO"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,096 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(Cc1ccccc1)NNC(=O)c1ccncc1 | -2.47 | O=C(Cc1ccccc1)NNC(=O)c1ccncc1 | O=C(Cc1ccccc1)NNC(=O)c1ccncc1 | ["O=C(Cc1ccccc1)NNC(=O)c1ccncc1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,100 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(Cl)C(=O)Cl | 0.8964494062999999 | O=C(Cl)C(=O)Cl | O=C(Cl)C(=O)Cl | ["O=C(Cl)C(=O)Cl"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,102 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(Cn1cnc([N+](=O)[O-])n1)Nc1cc(C(F)(F)F)ccc1Cl | -5.968106766699999 | O=C(Cn1cnc([N+](=O)[O-])n1)Nc1cc(C(F)(F)F)ccc1Cl | O=C(Cn1cnc([N+](=O)[O-])n1)Nc1cc(C(F)(F)F)ccc1Cl | ["O=C(Cn1cnc([N+](=O)[O-])n1)Nc1cc(C(F)(F)F)ccc1Cl"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,104 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(NC(=O)c1ccccc1)c1ccccc1 | -2.273 | O=C(NC(=O)c1ccccc1)c1ccccc1 | O=C(NC(=O)c1ccccc1)c1ccccc1 | ["O=C(NC(=O)c1ccccc1)c1ccccc1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,108 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(NC1CCCCC1)c1cccnc1 | -2.319 | O=C(NC1CCCCC1)c1cccnc1 | O=C(NC1CCCCC1)c1cccnc1 | ["O=C(NC1CCCCC1)c1cccnc1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,113 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(NCCc1c[nH]cn1)c1ccccc1 | -0.634 | O=C(NCCc1c[nH]cn1)c1ccccc1 | O=C(NCCc1c[nH]cn1)c1ccccc1 | ["O=C(NCCc1c[nH]cn1)c1ccccc1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,118 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(NCO)c1ccccc1 | -0.52 | O=C(NCO)c1ccccc1 | O=C(NCO)c1ccccc1 | ["O=C(NCO)c1ccccc1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,120 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N/Nc1ccc3cc(S(=O)(=O)CCOS(=O)(=O)[O-])ccc3c1S(=O)(=O)[O-])C(S(=O)(=O)[O-])=C2)c1ccccc1.[Na+].[Na+].[Na+].[Na+] | -0.3893149412 | O=C(Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N/Nc1ccc3cc(S(=O)(=O)CCOS(=O)(=O)[O-])ccc3c1S(=O)(=O)[O-])C(S(=O)(=O)[O-])=C2)c1ccccc1.[Na+].[Na+].[Na+].[Na+] | O=C(Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N/Nc1ccc3cc(S(=O)(=O)CCOS(=O)(=O)[O-])ccc3c1S(=O)(=O)[O-])C(S(=O)(=O)[O-])=C2)c1ccccc1.[Na+].[Na+].[Na+].[Na+] | ["O=C(Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N/Nc1ccc3cc(S(=O)(=O)CCOS(=O)(=O)[O-])ccc3c1S(=O)(=O)[O-])C(S(=O)(=O)[O-])=C2)c1ccccc1.[Na+].[Na+].[Na+].[Na+]"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,129 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(Nc1cc2c3cc(NC(=O)c4ccccc4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c2c(=O)c3ccccc3c(=O)c12)c1ccccc1 | -4.5222231174 | O=C(Nc1cc2c3cc(NC(=O)c4ccccc4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c2c(=O)c3ccccc3c(=O)c12)c1ccccc1 | O=C(Nc1cc2c3cc(NC(=O)c4ccccc4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c2c(=O)c3ccccc3c(=O)c12)c1ccccc1 | ["O=C(Nc1cc2c3cc(NC(=O)c4ccccc4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c2c(=O)c3ccccc3c(=O)c12)c1ccccc1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,130 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(Nc1ccc(Cl)cc1C(O)c1ccccc1)c1ccncc1 | -5.5299 | O=C(Nc1ccc(Cl)cc1C(O)c1ccccc1)c1ccncc1 | O=C(Nc1ccc(Cl)cc1C(O)c1ccccc1)c1ccncc1 | ["O=C(Nc1ccc(Cl)cc1C(O)c1ccccc1)c1ccncc1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,135 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(Nc1ccccc1)c1cccnc1 | -3.093 | O=C(Nc1ccccc1)c1cccnc1 | O=C(Nc1ccccc1)c1cccnc1 | ["O=C(Nc1ccccc1)c1cccnc1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,148 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(Nc1ccnc(=O)[nH]1)c1ccccc1 | -5.1596802151 | O=C(Nc1ccnc(=O)[nH]1)c1ccccc1 | O=C(Nc1ccnc(=O)[nH]1)c1ccccc1 | ["O=C(Nc1ccnc(=O)[nH]1)c1ccccc1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,151 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)/C=C/C=C/c1ccccc1 | -3.64 | O=C(O)/C=C/C=C/c1ccccc1 | O=C(O)/C=C/C=C/c1ccccc1 | ["O=C(O)/C=C/C=C/c1ccccc1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,156 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)/C=C/c1ccco1 | -1.8392 | O=C(O)/C=C/c1ccco1 | O=C(O)/C=C/c1ccco1 | ["O=C(O)/C=C/c1ccco1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,159 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)/C=C/c1cnc[nH]1 | -1.964 | O=C(O)/C=C/c1cnc[nH]1 | O=C(O)/C=C/c1cnc[nH]1 | ["O=C(O)/C=C/c1cnc[nH]1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,160 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)/C=C\C(=O)OCCOCCOCCOC(=O)/C=C\C(=O)O | 0.1595325622 | O=C(O)/C=C\C(=O)OCCOCCOCCOC(=O)/C=C\C(=O)O | O=C(O)/C=C\C(=O)OCCOCCOCCOC(=O)/C=C\C(=O)O | ["O=C(O)/C=C\\C(=O)OCCOCCOCCOC(=O)/C=C\\C(=O)O"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,162 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)/C=C\c1cccc(O)c1 | -2.099 | O=C(O)/C=C\c1cccc(O)c1 | O=C(O)/C=C\c1cccc(O)c1 | ["O=C(O)/C=C\\c1cccc(O)c1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,165 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)C(=O)O.O=C(O)C(=O)O.[K] | -0.3073494259 | O=C(O)C(=O)O.O=C(O)C(=O)O.[K] | O=C(O)C(=O)O.O=C(O)C(=O)O.[K] | ["O=C(O)C(=O)O.O=C(O)C(=O)O.[K]"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,168 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)C(Br)=C(Cl)Br | -1.0071 | O=C(O)C(Br)=C(Cl)Br | O=C(O)C(Br)=C(Cl)Br | ["O=C(O)C(Br)=C(Cl)Br"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,175 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)C(CCBr)(c1ccccc1)c1ccccc1 | -4.0694912575 | O=C(O)C(CCBr)(c1ccccc1)c1ccccc1 | O=C(O)C(CCBr)(c1ccccc1)c1ccccc1 | ["O=C(O)C(CCBr)(c1ccccc1)c1ccccc1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,176 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)C(O)C(Cl)(Cl)Cl | 0.36 | O=C(O)C(O)C(Cl)(Cl)Cl | O=C(O)C(O)C(Cl)(Cl)Cl | ["O=C(O)C(O)C(Cl)(Cl)Cl"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,187 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)C(Oc1ccccc1Cl)Oc1ccccc1Cl | -2.83 | O=C(O)C(Oc1ccccc1Cl)Oc1ccccc1Cl | O=C(O)C(Oc1ccccc1Cl)Oc1ccccc1Cl | ["O=C(O)C(Oc1ccccc1Cl)Oc1ccccc1Cl"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,191 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)C(S)CCC(S)C(=O)O | -2.4758 | O=C(O)C(S)CCC(S)C(=O)O | O=C(O)C(S)CCC(S)C(=O)O | ["O=C(O)C(S)CCC(S)C(=O)O"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,192 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)C(S)CS | -0.2374 | O=C(O)C(S)CS | O=C(O)C(S)CS | ["O=C(O)C(S)CS"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,193 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)C(SCCSC(C(=O)O)c1ccccc1)c1ccccc1 | -3.41 | O=C(O)C(SCCSC(C(=O)O)c1ccccc1)c1ccccc1 | O=C(O)C(SCCSC(C(=O)O)c1ccccc1)c1ccccc1 | ["O=C(O)C(SCCSC(C(=O)O)c1ccccc1)c1ccccc1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,195 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)C1(O)c2ccccc2-c2ccccc21 | -1.9657 | O=C(O)C1(O)c2ccccc2-c2ccccc21 | O=C(O)C1(O)c2ccccc2-c2ccccc21 | ["O=C(O)C1(O)c2ccccc2-c2ccccc21"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,198 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)C1=CC(Nc2nc(NC3(S(=O)(=O)[O-])C=C(C(=O)O)C(O)=CC3)nc(NC3(S(=O)(=O)[O-])C=C(C(=O)O)C(O)=CC3)n2)(S(=O)(=O)[O-])CC=C1O.[Na+].[Na+].[Na+] | -0.6896460114 | O=C(O)C1=CC(Nc2nc(NC3(S(=O)(=O)[O-])C=C(C(=O)O)C(O)=CC3)nc(NC3(S(=O)(=O)[O-])C=C(C(=O)O)C(O)=CC3)n2)(S(=O)(=O)[O-])CC=C1O.[Na+].[Na+].[Na+] | O=C(O)C1=CC(Nc2nc(NC3(S(=O)(=O)[O-])C=C(C(=O)O)C(O)=CC3)nc(NC3(S(=O)(=O)[O-])C=C(C(=O)O)C(O)=CC3)n2)(S(=O)(=O)[O-])CC=C1O.[Na+].[Na+].[Na+] | ["O=C(O)C1=CC(Nc2nc(NC3(S(=O)(=O)[O-])C=C(C(=O)O)C(O)=CC3)nc(NC3(S(=O)(=O)[O-])C=C(C(=O)O)C(O)=CC3)n2)(S(=O)(=O)[O-])CC=C1O.[Na+].[Na+].[Na+]"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,202 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)C1=CCCCC1 | -1.2558 | O=C(O)C1=CCCCC1 | O=C(O)C1=CCCCC1 | ["O=C(O)C1=CCCCC1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,204 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)C1CCCCC1C(=O)O | -1.935 | O=C(O)C1CCCCC1C(=O)O | O=C(O)C1CCCCC1C(=O)O | ["O=C(O)C1CCCCC1C(=O)O"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,213 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)C1CCNCC1C(=O)O | -0.5395 | O=C(O)C1CCNCC1C(=O)O | O=C(O)C1CCNCC1C(=O)O | ["O=C(O)C1CCNCC1C(=O)O"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,215 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)C1CN2CCC1CC2C(O)c1ccnc2ccccc12 | -1.94 | O=C(O)C1CN2CCC1CC2C(O)c1ccnc2ccccc12 | O=C(O)C1CN2CCC1CC2C(O)c1ccnc2ccccc12 | ["O=C(O)C1CN2CCC1CC2C(O)c1ccnc2ccccc12"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,216 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)C=Cc1ccc2c(c1)OCO2 | -3.19 | O=C(O)C=Cc1ccc2c(c1)OCO2 | O=C(O)C=Cc1ccc2c(c1)OCO2 | ["O=C(O)C=Cc1ccc2c(c1)OCO2"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,222 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)CC(CP1(=O)Oc2ccccc2-c2ccccc21)C(=O)O | -2.8135095056 | O=C(O)CC(CP1(=O)Oc2ccccc2-c2ccccc21)C(=O)O | O=C(O)CC(CP1(=O)Oc2ccccc2-c2ccccc21)C(=O)O | ["O=C(O)CC(CP1(=O)Oc2ccccc2-c2ccccc21)C(=O)O"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,226 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)CC(CSC(=O)O)c1ccccc1 | -1.24 | O=C(O)CC(CSC(=O)O)c1ccccc1 | O=C(O)CC(CSC(=O)O)c1ccccc1 | ["O=C(O)CC(CSC(=O)O)c1ccccc1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,227 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)CC(O)(CC(=O)O)C(=O)[O-].[Na+] | 0.4252480461999999 | O=C(O)CC(O)(CC(=O)O)C(=O)[O-].[Na+] | O=C(O)CC(O)(CC(=O)O)C(=O)[O-].[Na+] | ["O=C(O)CC(O)(CC(=O)O)C(=O)[O-].[Na+]"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,230 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)CC1CCCCC1 | -1.6935 | O=C(O)CC1CCCCC1 | O=C(O)CC1CCCCC1 | ["O=C(O)CC1CCCCC1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,237 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)CCC(=O)c1cccc2ccccc12 | -3.4833 | O=C(O)CCC(=O)c1cccc2ccccc12 | O=C(O)CCC(=O)c1cccc2ccccc12 | ["O=C(O)CCC(=O)c1cccc2ccccc12"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,242 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)CCCC(C(=O)O)(c1ccccc1)c1ccccc1 | -3.1737 | O=C(O)CCCC(C(=O)O)(c1ccccc1)c1ccccc1 | O=C(O)CCCC(C(=O)O)(c1ccccc1)c1ccccc1 | ["O=C(O)CCCC(C(=O)O)(c1ccccc1)c1ccccc1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,245 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)CCCCCCCCCCBr | -3.699 | O=C(O)CCCCCCCCCCBr | O=C(O)CCCCCCCCCCBr | ["O=C(O)CCCCCCCCCCBr"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,248 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)CCCCCCCCCCC(=O)O.OCCN(CCO)CCO.OCCN(CCO)CCO | 0.2768038328 | O=C(O)CCCCCCCCCCC(=O)O.OCCN(CCO)CCO.OCCN(CCO)CCO | O=C(O)CCCCCCCCCCC(=O)O.OCCN(CCO)CCO.OCCN(CCO)CCO | ["O=C(O)CCCCCCCCCCC(=O)O.OCCN(CCO)CCO.OCCN(CCO)CCO"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,249 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)CCCCCc1ccccc1 | -2.6026 | O=C(O)CCCCCc1ccccc1 | O=C(O)CCCCCc1ccccc1 | ["O=C(O)CCCCCc1ccccc1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,253 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)CCC[Se][Se]CCCC(=O)O | -2.2471 | O=C(O)CCC[Se][Se]CCCC(=O)O | O=C(O)CCC[Se][Se]CCCC(=O)O | ["O=C(O)CCC[Se][Se]CCCC(=O)O"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,260 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)CCNC(=O)Nc1ccc([N+](=O)[O-])cc1 | -2.7 | O=C(O)CCNC(=O)Nc1ccc([N+](=O)[O-])cc1 | O=C(O)CCNC(=O)Nc1ccc([N+](=O)[O-])cc1 | ["O=C(O)CCNC(=O)Nc1ccc([N+](=O)[O-])cc1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,263 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)CCP(=O)(O)c1ccccc1 | -0.8283051545000001 | O=C(O)CCP(=O)(O)c1ccccc1 | O=C(O)CCP(=O)(O)c1ccccc1 | ["O=C(O)CCP(=O)(O)c1ccccc1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,265 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)CCn1ccccc1=O | -0.6 | O=C(O)CCn1ccccc1=O | O=C(O)CCn1ccccc1=O | ["O=C(O)CCn1ccccc1=O"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,268 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)CN(C(=S)SCc1ccccc1)c1ccccc1 | -3.92 | O=C(O)CN(C(=S)SCc1ccccc1)c1ccccc1 | O=C(O)CN(C(=S)SCc1ccccc1)c1ccccc1 | ["O=C(O)CN(C(=S)SCc1ccccc1)c1ccccc1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,269 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O | -1.8077 | O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O | O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O | ["O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,270 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)CN1CCCCS1(=O)=O | -0.59 | O=C(O)CN1CCCCS1(=O)=O | O=C(O)CN1CCCCS1(=O)=O | ["O=C(O)CN1CCCCS1(=O)=O"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,273 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)CNC(=O)c1ccco1 | -0.7272 | O=C(O)CNC(=O)c1ccco1 | O=C(O)CNC(=O)c1ccco1 | ["O=C(O)CNC(=O)c1ccco1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,275 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)CNC(Cc1ccccc1)C(=O)O | -2.16 | O=C(O)CNC(Cc1ccccc1)C(=O)O | O=C(O)CNC(Cc1ccccc1)C(=O)O | ["O=C(O)CNC(Cc1ccccc1)C(=O)O"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,278 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] | -2.3922 | O=C(O)CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] | O=C(O)CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] | ["O=C(O)CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,279 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)COC1CCCC1 | -0.8471 | O=C(O)COC1CCCC1 | O=C(O)COC1CCCC1 | ["O=C(O)COC1CCCC1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,280 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | -3.75 | O=C(O)COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | O=C(O)COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | ["O=C(O)COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,282 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)COc1c(Cl)cc(Cl)c(Cl)c1Cl | -3.41 | O=C(O)COc1c(Cl)cc(Cl)c(Cl)c1Cl | O=C(O)COc1c(Cl)cc(Cl)c(Cl)c1Cl | ["O=C(O)COc1c(Cl)cc(Cl)c(Cl)c1Cl"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,283 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)COc1c(Cl)cccc1Cl | -2.15 | O=C(O)COc1c(Cl)cccc1Cl | O=C(O)COc1c(Cl)cccc1Cl | ["O=C(O)COc1c(Cl)cccc1Cl"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,286 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)COc1cccc(Cl)c1Cl | -2.8097 | O=C(O)COc1cccc(Cl)c1Cl | O=C(O)COc1cccc(Cl)c1Cl | ["O=C(O)COc1cccc(Cl)c1Cl"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,296 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)COc1ccccc1[N+](=O)[O-] | -2.016 | O=C(O)COc1ccccc1[N+](=O)[O-] | O=C(O)COc1ccccc1[N+](=O)[O-] | ["O=C(O)COc1ccccc1[N+](=O)[O-]"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,298 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)CSC(C(=O)O)c1ccccc1 | -1.23 | O=C(O)CSC(C(=O)O)c1ccccc1 | O=C(O)CSC(C(=O)O)c1ccccc1 | ["O=C(O)CSC(C(=O)O)c1ccccc1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,300 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)CSC1CCCCC1 | -1.3381 | O=C(O)CSC1CCCCC1 | O=C(O)CSC1CCCCC1 | ["O=C(O)CSC1CCCCC1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,303 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)Cc1c[nH]c(=O)[nH]c1=O | -1.6287 | O=C(O)Cc1c[nH]c(=O)[nH]c1=O | O=C(O)Cc1c[nH]c(=O)[nH]c1=O | ["O=C(O)Cc1c[nH]c(=O)[nH]c1=O"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,307 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)Cc1cc(O)ccc1O | 0.7037 | O=C(O)Cc1cc(O)ccc1O | O=C(O)Cc1cc(O)ccc1O | ["O=C(O)Cc1cc(O)ccc1O"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,308 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)Cc1ccc(O)cc1 | -0.3990804112 | O=C(O)Cc1ccc(O)cc1 | O=C(O)Cc1ccc(O)cc1 | ["O=C(O)Cc1ccc(O)cc1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,309 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)Cc1ccccc1C(=O)O | -1.0515 | O=C(O)Cc1ccccc1C(=O)O | O=C(O)Cc1ccccc1C(=O)O | ["O=C(O)Cc1ccccc1C(=O)O"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,311 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)[C@@H]1CC[C@H](C(=O)O)SS1 | -1.1709 | O=C(O)[C@@H]1CC[C@H](C(=O)O)SS1 | O=C(O)[C@@H]1CC[C@H](C(=O)O)SS1 | ["O=C(O)[C@@H]1CC[C@H](C(=O)O)SS1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,317 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O | 0.1999 | O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O | O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O | ["O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,319 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)[C@H]1CC[C@H](C(=O)O)[Se][Se]1 | -2.1053 | O=C(O)[C@H]1CC[C@H](C(=O)O)[Se][Se]1 | O=C(O)[C@H]1CC[C@H](C(=O)O)[Se][Se]1 | ["O=C(O)[C@H]1CC[C@H](C(=O)O)[Se][Se]1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,322 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)c1c(O)ccc2ccccc12 | -3.1284 | O=C(O)c1c(O)ccc2ccccc12 | O=C(O)c1c(O)ccc2ccccc12 | ["O=C(O)c1c(O)ccc2ccccc12"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,327 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)c1c[nH]c(=O)[nH]c1=O | -1.9381 | O=C(O)c1c[nH]c(=O)[nH]c1=O | O=C(O)c1c[nH]c(=O)[nH]c1=O | ["O=C(O)c1c[nH]c(=O)[nH]c1=O"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,330 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)c1cc(=O)cc(C(=O)O)o1 | -1.1097 | O=C(O)c1cc(=O)cc(C(=O)O)o1 | O=C(O)c1cc(=O)cc(C(=O)O)o1 | ["O=C(O)c1cc(=O)cc(C(=O)O)o1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,333 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)c1cc(Br)c(O)cc1O | -2.62 | O=C(O)c1cc(Br)c(O)cc1O | O=C(O)c1cc(Br)c(O)cc1O | ["O=C(O)c1cc(Br)c(O)cc1O"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,334 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)c1cc(Br)co1 | -1.1841 | O=C(O)c1cc(Br)co1 | O=C(O)c1cc(Br)co1 | ["O=C(O)c1cc(Br)co1"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,337 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)c1cc(Br)nn1-c1ncccc1Cl | -1.4489346424 | O=C(O)c1cc(Br)nn1-c1ncccc1Cl | O=C(O)c1cc(Br)nn1-c1ncccc1Cl | ["O=C(O)c1cc(Br)nn1-c1ncccc1Cl"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,338 | 1 | ||||||||||||||||||||||||||||||||||||||||
O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.[Na] | -0.9807588825 | O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.[Na] | O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.[Na] | ["O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.[Na]"] | valid | 0 | admet_ai | admet_ai/admet.csv | 50,350 | 1 |
End of preview. Expand in Data Studio
TDC ADMET multitask table (ADMET-AI recipe)
The 41 TDC ADMET benchmark endpoints merged into one table, one row per molecule, following ADMET-AI's merge recipe; released with torch-molecule.
Processed copy of admet_ai from the molecular datasets collection. Structures are canonicalized and validated; labels are never averaged or filled. Prefer the original source for citation.
Where the data comes from
- Original data: https://huggingface.co/datasets/liuganghuggingface/admet
- Original study: Swanson et al. ADMET-AI: a machine learning ADMET platform for evaluation of large-scale chemical libraries (Bioinformatics 2024)
- Built on: Therapeutics Data Commons
Data quality
Grade: care (rough; rules on the hub page).
- info: experiment. Label origin from the source's tags.
- warn: <0.1% unparseable. Rows RDKit cannot parse (kept in quarantine).
- warn: 22% undefined stereo. Molecules with at least one unassigned stereocenter (BACE: 71%).
- info: 609 stereoisomer sets. Groups of stereoisomers in the sampled structures; their labels can differ sharply.
- warn: 6% PAINS alerts. Molecules matching PAINS substructures, which often interfere with assays.
- good: 19.1% minority class. Median share of the rarer class across classification tasks.
- bad: 8% label coverage. Median share of molecules labelled per task; missing labels are unmeasured, not negative.
- good: 4,200 molecules per task. Median molecules with a label per task.
Tables
| Config | Splits | Rows | Targets |
|---|---|---|---|
000_admet |
full | 52,655 | AMES (classification, not_verified), BBB_Martins (classification, not_verified), Bioavailability_Ma (classification, not_verified), CYP1A2_Veith (classification, not_verified), CYP2C19_Veith (classification, not_verified), CYP2C9_Substrate_CarbonMangels (classification, not_verified), CYP2C9_Veith (classification, not_verified), CYP2D6_Substrate_CarbonMangels (classification, not_verified) and 33 more |
data/ holds parseable rows with identical rows collapsed. observations/ holds every source row, including unparseable structures, for auditing. Added columns: SMILES_original, SMILES_canonical (RDKit; stereo, salts, and * kept), structure_key (JSON list of canonical components; use it to deduplicate or group), structure_status, wildcard_atom_count, source_row_first, observation_count, source_dataset, source_table. All original columns are strings, so censored values such as <10 survive; cast labels yourself.
Load
from torch_molecule.datasets import load_dataset
data = load_dataset("admet_ai")
from datasets import load_dataset
ds = load_dataset("liuganghuggingface/moldata-admet_ai", "000_admet")
Known issues
- Every row comes from a TDC dataset that is also in this collection; the merge only reshapes them.
- Endpoints mix classification and regression; most molecules are labelled for few endpoints.
License
MIT (ADMET-AI recipe and the torch-molecule release)
Citation
Cite the original study and data source:
- Downloads last month
- 26