dataset stringclasses 39
values | category stringclasses 1
value | task stringclasses 7
values | prompt stringlengths 0 1.25k | Y stringlengths 1 281 | split stringclasses 3
values |
|---|---|---|---|---|---|
Caco2_Wang | single_pred | ADME | Given the SMILES Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 | -6.2199998 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C/C=C\C#CCC/C=C\C=C\C(=O)NCC(C)C, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C/C=C\C#CCC/C=C\C=C\C(=O)NCC(C)C | -3.8599999 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 | -4.0900002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C | -4.8400002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O | -6.119999900000002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES Cc1ccc2c(=O)c3cccc(CC(=O)OC4OC(C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)c3oc2c1C, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: Cc1ccc2c(=O)c3cccc(CC(=O)OC4OC(C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)c3oc2c1C | -6.52 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C/C=C(\C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C/C=C(\C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C | -4.579999900000002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES O=C(O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: O=C(O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1 | -6.119999900000002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CCCCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CCCCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1 | -5.79 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CCCCC(C)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CCCCC(C)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1 | -5.29 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CCCCCCC(C)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CCCCCCC(C)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1 | -4.7399998 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CCCCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OCc4oc(=O)oc4C)CC3)CC2=O)cc1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CCCCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OCc4oc(=O)oc4C)CC3)CC2=O)cc1 | -4.3499999 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES Cc1oc(=O)oc1COC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCCCC4)cc3)C(=O)C2)CC1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: Cc1oc(=O)oc1COC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCCCC4)cc3)C(=O)C2)CC1 | -4.3099999 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(C)=O)CC3)CC2=O)cc1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(C)=O)CC3)CC2=O)cc1 | -4.2800002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES O=C(COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC/C=C4/OC(=O)c5ccccc54)CC3)CC2=O)cc1)OC1CCCCC1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: O=C(COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC/C=C4/OC(=O)c5ccccc54)CC3)CC2=O)cc1)OC1CCCCC1 | -4.4000001 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CC(=O)OC(C)OC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCOCC4)cc3)C(=O)C2)CC1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CC(=O)OC(C)OC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCOCC4)cc3)C(=O)C2)CC1 | -4.5100002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CCOCC(COCC)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(C)=O)CC3)CC2=O)cc1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CCOCC(COCC)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(C)=O)CC3)CC2=O)cc1 | -4.1500001000000015 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(OC(=O)C(C)(C)C)C(C)(C)C)CC3)CC2=O)cc1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(OC(=O)C(C)(C)C)C(C)(C)C)CC3)CC2=O)cc1 | -4.0 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(=O)C(C)(C)C)CC3)CC2=O)cc1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(=O)C(C)(C)C)CC3)CC2=O)cc1 | -4.139999899999999 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1 | -6.21 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 | -5.2800002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@]1(C)O, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@]1(C)O | -5.7800002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1 | -6.0700002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES Fc1cccc2c1O[C@H]1CNC[C@@H]1O2, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: Fc1cccc2c1O[C@H]1CNC[C@@H]1O2 | -4.099999899999999 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES OCC(O)CO, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: OCC(O)CO | -4.829999900000002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CC(=O)C(NC(=O)CN)c1ccc(O)cc1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CC(=O)C(NC(=O)CN)c1ccc(O)cc1 | -5.2800002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES NC(N)=N/N=C/c1c(Cl)cccc1Cl, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: NC(N)=N/N=C/c1c(Cl)cccc1Cl | -4.6799998 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O | -4.7399998 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O | -5.8200002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC1=O, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC1=O | -5.8200002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC1=O, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC1=O | -5.8200002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O | -5.8200002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl | -4.4099998 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O | -5.8200002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O | -5.8200002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C1=O, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C1=O | -5.8200002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O | -5.8200002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CC(=O)Nc1ccc(O)cc1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CC(=O)Nc1ccc(O)cc1 | -4.4400001 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O | -5.8200002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O | -5.8200002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC1=O, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC1=O | -5.8200002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O | -5.3000002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O | -5.0 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O | -5.8200002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C[C@H]1C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C[C@H]1C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C | -5.8200002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C1=O, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C1=O | -5.8200002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C1=O, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C1=O | -5.3000002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C[C@H]1C(=O)N(C)[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C[C@H]1C(=O)N(C)[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C | -4.6999998 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C1=O, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C1=O | -5.0 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C[C@H]1C(=O)N(C)[C@H](C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C[C@H]1C(=O)N(C)[C@H](C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C | -5.3000002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 | -4.6900001 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES O=c1c(OC2C(O)OC(CO)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: O=c1c(OC2C(O)OC(CO)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | -6.170000099999998 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 | -4.9299998 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12 | -7.119999900000002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O | -7.389999900000001 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1.O, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1.O | -7.3400002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3c(F)c(F)cc(F)c3F)cc21, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3c(F)c(F)cc(F)c3F)cc21 | -4.1999998 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3ccccc3F)cc21, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3ccccc3F)cc21 | -4.54 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C.CC(C)n1c(N)nc2ccc(/C(=C/C(N)=O)c3cccc(F)c3F)cc21, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C.CC(C)n1c(N)nc2ccc(/C(=C/C(N)=O)c3cccc(F)c3F)cc21 | -5.3000002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3ccc(F)c(F)c3F)cc21, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3ccc(F)c(F)c3F)cc21 | -4.329999900000002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C | -5.21 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O | -6.1524997 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2 | -5.4109998 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES COc1ccc2cc([C@H](C)C(=O)O)ccc2c1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: COc1ccc2cc([C@H](C)C(=O)O)ccc2c1 | -4.6599998 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES COc1ccc2cc(C(C)C(=O)[O-])ccc2c1.[Na+], given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: COc1ccc2cc(C(C)C(=O)[O-])ccc2c1.[Na+] | -4.329999900000002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21 | -4.6550002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1 | -5.8000002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C/C=C/c1cc(OC)c2c(c1)C(C)C(c1cc(OC)c(O)c(OC)c1)O2, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C/C=C/c1cc(OC)c2c(c1)C(C)C(c1cc(OC)c(O)c(OC)c1)O2 | -5.3400002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C=CCc1cc(OC)c(OC(C)Cc2cc(OC)c(OC)c(OC)c2)c(OC)c1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C=CCc1cc(OC)c(OC(C)Cc2cc(OC)c(OC)c(OC)c2)c(OC)c1 | -4.73 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O | -5.6999998 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 | -5.579999900000002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C=CCOc1ccccc1OC[C@@H](CNC(C)C)OC(=O)C1CC1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C=CCOc1ccccc1OC[C@@H](CNC(C)C)OC(=O)C1CC1 | -4.545000099999998 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES N=C(N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: N=C(N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1 | -6.6999998 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES N/C(=N/O)c1ccc2[nH]c(-c3ccccn3)nc2c1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: N/C(=N/O)c1ccc2[nH]c(-c3ccccn3)nc2c1 | -4.6500001 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES Cc1ccnc2nc(Cc3nc4cc(C(=N)N)ccc4[nH]3)[nH]c12, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: Cc1ccnc2nc(Cc3nc4cc(C(=N)N)ccc4[nH]3)[nH]c12 | -7.0500002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CCOC(=O)NC(=N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CCOC(=O)NC(=N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1 | -6.1500001 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 | -5.8400002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC | -4.987 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | -4.7199998 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CC(C)NC[C@H](COc1cccc2ccccc12)OC(=O)C1CC1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CC(C)NC[C@H](COc1cccc2ccccc12)OC(=O)C1CC1 | -4.5100002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 | -6.4000001 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 | -4.6900001 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O | -7.619999900000002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 | -5.4000001 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C | -4.96 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C=C1NC(N)=Nc2c1ncn2COCCOC(=O)[C@H](N)CO, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C=C1NC(N)=Nc2c1ncn2COCCOC(=O)[C@H](N)CO | -5.329999900000002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES NCCc1c[nH]c2ccc(O)cc12, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: NCCc1c[nH]c2ccc(O)cc12 | -4.8600001 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH]c12, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH]c12 | -4.5100002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 | -4.75 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O | -5.378171 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES NC(=O)N1C(=O)C(C(=O)c2cccs2)c2cc(Cl)ccc21, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: NC(=O)N1C(=O)C(C(=O)c2cccs2)c2cc(Cl)ccc21 | -4.5700002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES NC(Cc1c[nH]c2ccccc12)C(=O)O, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: NC(Cc1c[nH]c2ccccc12)C(=O)O | -5.3899999 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C | -5.5500002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES O=C(O)c1ccccc1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: O=C(O)c1ccccc1 | -4.0050001 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 | -5.48 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CCOC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cnn(C)c2)CSC1(C)C, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CCOC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cnn(C)c2)CSC1(C)C | -5.369999900000002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CC(C)OC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cnn(C)c2)CSC1(C)C, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CC(C)OC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cnn(C)c2)CSC1(C)C | -5.170000099999998 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@H]2N(S(=O)(=O)c3cnn(C)c3)CSC2(C)C)C(=O)OCC(C)(C)C)cc1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@H]2N(S(=O)(=O)c3cnn(C)c3)CSC2(C)C)C(=O)OCC(C)(C)C)cc1 | -5.3400002 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@H]2N(S(=O)(=O)c3cnn(C)c3)CSC2(C)C)C(=O)OCOC(=O)C(C)(C)C)cc1, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@H]2N(S(=O)(=O)c3cnn(C)c3)CSC2(C)C)C(=O)OCOC(=O)C(C)(C)C)cc1 | -5.5999999 | train |
Caco2_Wang | single_pred | ADME | Given the SMILES COCCOCCOC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cnn(C)c2)CSC1(C)C, given the SMILES predict its normalized Caco-2 cell effective permeability from 000 to 1000, where 000 is minimum permeability and 1000 is maximum permeability?
Drug SMILES: COCCOCCOC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cnn(C)c2)CSC1(C)C | -5.6900001 | train |
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