SMILES stringlengths 11 220 | Source stringclasses 16
values |
|---|---|
c1cnc2nc3c4ccccc4c4ccccc4c3nc2c1 | tartarus_docking_6y2f |
c1cnc2c3ccncc3c3nc(-c4ccncc4)[nH]c3c2c1 | tartarus_docking_6y2f |
O=c1c2ccccc2n2nc3ccccc3c2n1-c1ccccc1 | tartarus_docking_6y2f |
CC(=O)c1ccc(-n2c(=O)n(-c3ccccc3)c3nc4cc(C)ccc4nc32)cc1 | tartarus_docking_6y2f |
Nc1nc(N)c2nc(Sc3ccc(F)cc3)c(N)nc2n1 | tartarus_docking_6y2f |
Nc1nc(-c2ccccn2)cc(-c2cc(-c3ccccn3)nc(N)n2)n1 | tartarus_docking_6y2f |
COc1ccc(-c2cc(-c3cc(-c4ccc(OC)cc4)nc(N)n3)nc(N)n2)cc1 | tartarus_docking_6y2f |
O=C(Nc1cccc2c(NC(=O)N3CCCCC3)cccc12)N1CCCCC1 | tartarus_docking_6y2f |
O=C1NC(=O)C2(OC3c4ccccc4C=NN3C3=C2C(=O)CC3)C(=O)N1 | tartarus_docking_6y2f |
Cc1ccc(C(=O)Cc2nc3nnc(N)n3nc2CC(=O)c2ccc(C)cc2)cc1 | tartarus_docking_6y2f |
O=c1oc2c([nH]c3ccc4ccccc4c32)c2ccccc12 | tartarus_docking_6y2f |
COc1cc([C@@H]2c3cc4c(c(O)c3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O | tartarus_docking_6y2f |
CN1C(=O)C(=O)c2cc3c(c4c2c1cc1ccccc14)OCO3 | tartarus_docking_6y2f |
Nc1cccc([As](c2cccc(N)c2)c2cccc(N)c2)c1 | tartarus_docking_6y2f |
O=C(c1ccccc1)C1C(=O)C(C(=O)c2ccccc2)c2nc3ccccc3nc21 | tartarus_docking_6y2f |
c1ccc([As](c2ccccc2)c2cccc3ccccc23)cc1 | tartarus_docking_6y2f |
COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)(C)O)O4 | tartarus_docking_6y2f |
COc1cc(C2CC(C)(O)Oc3cc4c(cc32)OCO4)cc(OC)c1O | tartarus_docking_6y2f |
O=C(Nc1ccccc1)Oc1ccc(C2CC(=O)C(C(=O)Nc3ccccc3)C(=O)C2)cc1 | tartarus_docking_6y2f |
COC1=C(c2ccccc2)C(=O)C(c2ccccc2)=C1OC(=O)c1ccc(OC)cc1 | tartarus_docking_6y2f |
CC(=O)Oc1ccc2ncccc2c1Cc1c(OC(C)=O)ccc2ncccc12 | tartarus_docking_6y2f |
OCc1cc(C(O)c2ccccc2)cc2c1cnc1ccccc12 | tartarus_docking_6y2f |
NC(CSC(c1ccccc1)(c1ccc(CO)cc1)c1ccc(CO)cc1)C(=O)O | tartarus_docking_6y2f |
Cc1cn(C2CC(OC(=O)c3ccccc3)C(CSC(=O)c3ccccc3)O2)c(=O)[nH]c1=O | tartarus_docking_6y2f |
Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCN2S(=O)(=O)c1ccccc1 | tartarus_docking_6y2f |
O=C(OC1CC(n2cc(F)c(=O)[nH]c2=O)OC1CSC(=O)c1ccccc1)c1ccccc1 | tartarus_docking_6y2f |
O=C(C1CC=NN1)N1CCN(C(=O)C2CC=NN2)c2ccccc21 | tartarus_docking_6y2f |
O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O | tartarus_docking_6y2f |
Cc1ccc(N(C(=O)CN2C(=O)c3ccccc3C2=O)C(=O)C(c2ccccc2)c2ccccc2)cc1 | tartarus_docking_6y2f |
Nn1ccc(=O)c2c1-c1ccccc1C(c1ccccc1)c1ccccc1-2 | tartarus_docking_6y2f |
COc1cc(C2c3cc4c(cc3[C@@H](Nc3ccc(F)cc3)C3CO[C@@H](O)[C@H]23)OCO4)cc(OC)c1O | tartarus_docking_6y2f |
COc1cccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CCCC4C3C2=O)c1 | tartarus_docking_6y2f |
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NCCNCCO)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O | tartarus_docking_6y2f |
COc1ccc(C2c3cc4c(cc3OC(NNS(=O)(=O)c3ccc(C)cc3)C2C)OCO4)cc1 | tartarus_docking_6y2f |
O=C1C=C(c2c(-c3ccccc3)[nH]c3ccccc23)C(=O)N1c1ccccc1 | tartarus_docking_6y2f |
O=C1CC(C(CC(=O)c2ccccc2)c2ccccc2)C(=O)c2ccccc2N1 | tartarus_docking_6y2f |
O=C1CCC2C(O)c3cc4c(cc3C(c3ccc5c(c3)OCO5)N12)OCO4 | tartarus_docking_6y2f |
CN1C(=O)C(c2c[nH]c3ccccc23)N(C)C(=O)C1c1c[nH]c2ccccc12 | tartarus_docking_6y2f |
COc1cc(C2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)ccc1OC(C)=O | tartarus_docking_6y2f |
NC(N)=NCCC1OC(=O)C2=C1c1c(O)ccc3nccc(c13)O2 | tartarus_docking_6y2f |
COc1cc([C@H]2Oc3c(OC)cc(/C=C/C(=O)O)cc3[C@@H]2C(=O)O)ccc1O | tartarus_docking_6y2f |
O=C(O)c1ccccc1-c1nnc2c(-c3ccccc3)nc3ccccc3n12 | tartarus_docking_6y2f |
NC(=O)c1cc(S(=O)(=O)Nc2nc3ccccc3[nH]2)c(SCc2ccccc2)cc1Cl | tartarus_docking_6y2f |
O=C(c1ccc2ccccc2c1)c1c(C(F)(F)F)n([O-])c2ccc(Cl)cc2[n+]1=O | tartarus_docking_6y2f |
COc1ccc(CCn2c3c(c4c(O)cccc42)C(=O)c2ccccc2-3)cc1OC | tartarus_docking_6y2f |
COc1cccc(/N=C/c2c3ccccc3c(=O)n3c2oc2ccccc23)c1 | tartarus_docking_6y2f |
Cc1ccc(C2C3Cc4ccccc4C3=NN2c2ccc(S(N)(=O)=O)cc2)cc1 | tartarus_docking_6y2f |
O=C(Nc1ccccc1)N1CCC(NO)=Nc2ccccc21 | tartarus_docking_6y2f |
CCn1cc(C(c2ccc3ccccc3c2)c2cn(CC)c(=O)[nH]c2=O)c(=O)[nH]c1=O | tartarus_docking_6y2f |
OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCc3ccccc3CN21 | tartarus_docking_6y2f |
CCOC(=O)c1c(C)c(-c2ccccc2)n2c(=O)n(-c3ccccc3)nnc12 | tartarus_docking_6y2f |
COc1cc2c(cc1OC(=O)c1cc3ccccc3[nH]1)N=C[C@@H]1CCCN1C2=O | tartarus_docking_6y2f |
COc1cc(-c2c[nH]c3ccccc23)nc(-c2c[nH]c3ccccc23)n1 | tartarus_docking_6y2f |
O=C(c1ccncc1)C1C(=O)c2ccccc2C1C1(O)c2ccccc2CC1C(O)c1ccncc1 | tartarus_docking_6y2f |
Cc1cc(OCc2nnc3sc(NC(=O)c4ccccc4)nn23)ccc1Cl | tartarus_docking_6y2f |
O=C(COc1ccccc1)N(C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccccc1 | tartarus_docking_6y2f |
O=C(c1ccco1)N(C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccccc1 | tartarus_docking_6y2f |
NC12Oc3cc(O)cc(O)c3C1(c1ccc(Cl)cc1)c1c(O)cc(O)cc1O2 | tartarus_docking_6y2f |
CN(C)c1nc(-c2ccc(C(N)=O)cc2)nc(-c2ccc(C(N)=O)cc2)n1 | tartarus_docking_6y2f |
O=C1C(c2c(O)[nH]c3ccc(S(=O)(=O)NCCO)cc23)=Nc2ccccc21 | tartarus_docking_6y2f |
COc1ccc(C2C3CCc4ccccc4C3=NN2S(=O)(=O)c2cccc(C(=O)O)c2OC)cc1 | tartarus_docking_6y2f |
COC(=O)c1c(O)ccc2c1c1c(n2Cc2ccc(OC)cc2)C(=O)c2ccccc2C1 | tartarus_docking_6y2f |
COC(=O)c1c(O)ccc2c1C1(Cc3ccccc3C1=O)C(Nc1ccccc1)O2 | tartarus_docking_6y2f |
COC(=O)c1c(O)ccc2c1C1(Cc3ccccc3C1=O)C(Nc1ccc(C)cc1)O2 | tartarus_docking_6y2f |
Cc1cc2c(cc1C)[n+](=O)c(C(=O)N1CCN(Cc3ccccc3)CC1)c(C)n2[O-] | tartarus_docking_6y2f |
Cn1c(-c2ccccc2)c2c(=O)nc3c(C#N)n[nH]n3c2c1-c1ccccc1 | tartarus_docking_6y2f |
COc1ccc(C(=O)c2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)cc1OC | tartarus_docking_6y2f |
O=C1CC2CCN(C(=O)c3ccccc3)C(Cc3c[nH]c4ccccc34)C2O1 | tartarus_docking_6y2f |
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc([N+](=O)[O-])cc1 | tartarus_docking_6y2f |
CCC1CC2c3cc(OC)c(OC)cc3CCN2CC1(O)Cc1nccc2c1CCCC2 | tartarus_docking_6y2f |
Cc1ccc(-c2n[nH]c(=O)n2NC(=O)c2ccccc2C(=O)O)cc1 | tartarus_docking_6y2f |
CC(C)C[C@H](NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)N1CCOCC1)B(O)O | tartarus_docking_6y2f |
O=S(=O)(c1ccccc1)n1c2cc3cccnc3nc2c2cccnc21 | tartarus_docking_6y2f |
C[C@]12CC[C@@H]3c4cc(OCC(F)(F)F)c(O)cc4C(=O)C[C@H]3[C@@H]1CC[C@@H]2O | tartarus_docking_6y2f |
CC1(C)Oc2ccc3c(=O)cc(-c4ccc(F)cc4)oc3c2C1C(=O)O | tartarus_docking_6y2f |
O=C1CC2(CCC(O)(c3ccco3)C(C(=O)c3ccco3)C2)C(=O)c2ccccc2N1 | tartarus_docking_6y2f |
O=C(O)CCCOc1cc(-c2ccccc2F)nc2cc3c(cc12)OCO3 | tartarus_docking_6y2f |
O=C(O)c1ccc(Nc2nc3ccc(C(F)(F)F)cc3nc2C(=O)O)cc1 | tartarus_docking_6y2f |
NC1=NN(c2ccccc2)C2(O)c3ccncc3C3=NN(c4ccccc4)C(=O)C132 | tartarus_docking_6y2f |
Cc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1 | tartarus_docking_6y2f |
Cc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(N)cc2)c1 | tartarus_docking_6y2f |
Oc1ccc2c(c1)-c1c(c3cc(O)ccc3n1CCN1CCOCC1)CC2 | tartarus_docking_6y2f |
CCCc1cc(=O)oc2c3c(cc(OS(=O)(=O)c4ccc(C)cc4)c12)O[C@H](C)[C@H](C)C3=O | tartarus_docking_6y2f |
CC1NC(=O)c2c(-c3ccccc3)nn(-c3ccccc3)c2NC1=O | tartarus_docking_6y2f |
NC(=O)CN1C(=O)C(Cc2ccccc2)N=C(c2cccc(O)c2)c2ccccc21 | tartarus_docking_6y2f |
NC(=O)CN1C(=O)C(Cc2ccccc2)N=C(c2cccc(O)c2)c2ccc(Cl)cc21 | tartarus_docking_6y2f |
N#CCN1C(=O)C(Cc2ccc(O)cc2)N=C(c2cccc(O)c2)c2ccc(Cl)cc21 | tartarus_docking_6y2f |
NC(=O)CCC1N=C(c2cccc(O)c2)c2ccc(Cl)cc2N(CC(=O)O)C1=O | tartarus_docking_6y2f |
COc1ccc(-c2c(C#N)c(N)nc3c2CCS(=O)(=O)c2ccccc2-3)cc1 | tartarus_docking_6y2f |
CC1(C)OC(=O)N(c2ccccc2)C12C=Cc1cc([N+](=O)[O-])ccc1O2 | tartarus_docking_6y2f |
CC(=O)OC1CCN(C(=O)c2ccccc2)CC1CC1(c2cc3ccccc3[nH]2)OCCO1 | tartarus_docking_6y2f |
COc1ccc(CN(Cc2ccc(OC)cc2)C(=O)CC2(O)CCc3ccccc3C2)cc1 | tartarus_docking_6y2f |
Cc1ccc(S(=O)(=O)OCC2OC(n3cnc4c(=O)[nH]cnc43)C3OC(C)(C)OC23)cc1 | tartarus_docking_6y2f |
N/C(=N\c1nc(-c2ccccc2)cc(-c2ccccc2O)n1)N1CCOCC1 | tartarus_docking_6y2f |
COc1nc2c(c(=O)[nH]1)N=C(c1ccc(Cl)cc1)CC(c1ccccc1)N2 | tartarus_docking_6y2f |
COc1ccc(-c2nn3c(=O)c(Cc4ccccc4)c(O)nc3nc2-c2ccccc2)cc1 | tartarus_docking_6y2f |
CC1=NNC(=O)C1C1CC(c2c[nH]c3ccccc23)=NN/C1=N\Cc1ccccc1 | tartarus_docking_6y2f |
COc1ccc2nc(-n3c(/C=C/c4ccccc4O)nc4ccccc4c3=O)sc2c1 | tartarus_docking_6y2f |
CC(=O)NS(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)cc2-c2cc(O)ccc2O)cc1 | tartarus_docking_6y2f |
COC(=O)c1ccc2c(c1)nc(-c1cc3ccccc3[nH]c1=O)n2-c1cc(C(C)(C)C)[nH]n1 | tartarus_docking_6y2f |
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