SMILES stringlengths 11 220 | Source stringclasses 16
values |
|---|---|
O=C(C=[As](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1 | tartarus_docking_6y2f |
O=c1cc(C(F)(F)F)[nH]c2c3ncccc3c3nc4ccccc4nc3c12 | tartarus_docking_6y2f |
CC(=O)Nc1c(Cc2cc(O)c3ncccc3c2NC(C)=O)cc(O)c2ncccc12 | tartarus_docking_6y2f |
O=C1OCC2Cc3cc4c(cc3C(c3ccc5c(c3)OCO5)=C12)OCO4 | tartarus_docking_6y2f |
O=C(O)c1cccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1 | tartarus_docking_6y2f |
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C/C(=C\c1ccncc1)C2=O | tartarus_docking_6y2f |
Cc1cc(C2(c3cc(C)c(O)c(C)c3)OC(=O)c3ccccc32)cc(C)c1O | tartarus_docking_6y2f |
Cc1cc(=O)c2c([nH]1)c1c(c3[nH]c(C)cc(=O)c32)Oc2ccccc2O1 | tartarus_docking_6y2f |
Cc1cc2nc3c(C(O)C(O)C(O)CO)nn(-c4ccccc4)c3nc2cc1C | tartarus_docking_6y2f |
O=C1/C(=c2\c3ccccc3n3c(=O)c4ccccc4nc23)Nc2ccccc21 | tartarus_docking_6y2f |
Cc1ccc(C(c2ccc(C)c(C)c2)C(c2ccc(C)c(C)c2)C(O)C(O)C(O)CO)cc1C | tartarus_docking_6y2f |
O=C1c2ccccc2C(c2ccc(O)cc2)(c2ccc(O)cc2)c2cc(O)ccc21 | tartarus_docking_6y2f |
O=C1OC(c2ccccc2)=NC1(c1ccccc1)C1(c2ccccc2)N=C(c2ccccc2)OC1=O | tartarus_docking_6y2f |
Cc1cc(/N=C/c2c(CO)cnc(C)c2O)c(/N=C/c2c(CO)cnc(C)c2O)cc1C | tartarus_docking_6y2f |
Cc1cc2nc3c(C(O)C(O)C(O)CO)nn(-c4ccc(F)cc4)c3nc2cc1C | tartarus_docking_6y2f |
OC1COC(c2ccccc2)OC1C1OC(c2ccccc2)OC2COC(c3ccccc3)OC21 | tartarus_docking_6y2f |
CC12CCC3C(CCC4CC(O)CCC43C)C1C/C(=C\N1CCCCC1)C2=O | tartarus_docking_6y2f |
Cn1c2cc([N+](=O)[O-])ccc2c(=O)c2c(O)cc3c(c21)C=CC(C)(C)O3 | tartarus_docking_6y2f |
O=C(N/C(=C\c1ccc(F)cc1)c1nc2ccccc2[nH]1)c1ccccc1 | tartarus_docking_6y2f |
NNC(=O)/C(=C/c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1 | tartarus_docking_6y2f |
CC(=O)c1cc2c3c(c1)c1cc4c(cc1c(=O)n3CC2)OCO4 | tartarus_docking_6y2f |
N#CC12Cc3ccc4c(c3-c3cccc(c31)CCN2C(=O)c1ccccc1)OCO4 | tartarus_docking_6y2f |
OCC(O)C(O)C(O)c1nn(-c2ccc(Cl)cc2)c2nc3cc(Cl)c(Cl)cc3nc12 | tartarus_docking_6y2f |
O=C(c1ccccc1)N1CN(C(=O)c2ccccc2)CN(C(=O)c2ccccc2)C1 | tartarus_docking_6y2f |
C1CCN(c2nc(N3CCCCC3)c3nc(N4CCCCC4)nc(N4CCCCC4)c3n2)CC1 | tartarus_docking_6y2f |
C1CCN(c2nc(N3CCOCC3)nc3c(N4CCCCC4)nc(N4CCOCC4)nc23)CC1 | tartarus_docking_6y2f |
Cc1ccc(-c2cc(N)n(-c3nnc(-c4ccccc4)c(-c4ccccc4)n3)n2)cc1 | tartarus_docking_6y2f |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccc(N(C)C)cc3nc2-1 | tartarus_docking_6y2f |
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1[N+](=O)[O-] | tartarus_docking_6y2f |
Cc1c(C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1CC(O)CN1CCCCC1 | tartarus_docking_6y2f |
CC(=O)OC1Oc2ccc(F)cc2-c2oc(=O)c(-c3cc4ccccc4oc3=O)cc21 | tartarus_docking_6y2f |
Cc1ccc(-c2nc3sc(C)cn3c2/C=C2\C(=O)Nc3ccc(O)cc32)cc1 | tartarus_docking_6y2f |
Cc1ccc(C2=Nc3c(N)ncnc3NC(c3ccc4c(c3)OCO4)C2)cc1 | tartarus_docking_6y2f |
COc1cc2c(cc1OCCCn1c(-c3ccccn3)nc3ccccc31)N=C[C@@H]1CCCN1C2=O | tartarus_docking_6y2f |
O=C(c1ccccc1)c1nn(-c2ccc(Cl)cc2)c2nc3nc(-c4ccccc4)cc(=O)n3nc12 | tartarus_docking_6y2f |
CC(=O)OC1Oc2ccccc2-c2oc(=O)c(-c3cc4ccc(N(C)C)cc4oc3=O)cc21 | tartarus_docking_6y2f |
O=c1c2c3c(sc2n2c(CN4CCOCC4)nnc2n1Cc1ccccc1)CCCC3 | tartarus_docking_6y2f |
O=C(COc1ccc(/C=C2\Oc3ccccc3C2=O)cc1)Nc1nc2ccccc2s1 | tartarus_docking_6y2f |
COc1ccc2c(c1)O/C(=C\c1cccc(OCC(=O)Nc3nc4ccccc4s3)c1)C2=O | tartarus_docking_6y2f |
COc1ccc2c(c1)O/C(=C\c1cccc(OCC(=O)Nc3nc4c(s3)CCCC4)c1)C2=O | tartarus_docking_6y2f |
COc1nc2c(c(=O)n1C)N=C1c3ccccc3C(=O)C1C(c1ccccc1)N2 | tartarus_docking_6y2f |
COc1ccc(C2Nc3nc(OC)n(C)c(=O)c3N=C3c4ccccc4C(=O)C32)cc1 | tartarus_docking_6y2f |
CS(=O)(=O)c1ccc(Nc2nc(N3CCC(O)CC3)nc3cc[nH]c(=O)c23)cc1 | tartarus_docking_6y2f |
COc1ccc(C(=O)CC(c2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)cc1OC | tartarus_docking_6y2f |
O=c1oc2ccccc2c(O)c1C(c1ccc2c(c1)CCC2)c1c(O)c2ccccc2oc1=O | tartarus_docking_6y2f |
COc1cc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc(OC)c1O | tartarus_docking_6y2f |
Cn1c(=O)c(C(c2ccccc2)c2c(O)c3ccccc3n(C)c2=O)c(O)c2ccccc21 | tartarus_docking_6y2f |
O=c1[nH]ccc2nc(N3CCC(O)CC3)nc(Nc3cccc(C(F)(F)F)c3)c12 | tartarus_docking_6y2f |
CC(=O)c1c(C)[nH]c2c1c(-c1ccc3c(c1)OCO3)nc1ccccc12 | tartarus_docking_6y2f |
O=c1[nH]nc(-c2ccccc2)c2[nH]c3c4ccccc4ccc3c12 | tartarus_docking_6y2f |
O=C(Nc1ccccc1F)c1cc2ccc(O)cc2o/c1=N\c1ccc(F)cc1 | tartarus_docking_6y2f |
O=C(Nc1cccc(F)c1)c1cc2ccc(O)cc2o/c1=N\c1ccc(F)cc1 | tartarus_docking_6y2f |
Cc1[nH]c2ncn3nc(-c4ccccc4O)nc3c2c1Cc1ccccc1 | tartarus_docking_6y2f |
O=c1[nH]nc(-c2ccccc2)c2[nH]c3c(c12)CCc1ccccc1-3 | tartarus_docking_6y2f |
COc1ccc(-c2nnc(Nc3nc(O)c(C4=c5cc(Br)ccc5=NC4=O)s3)o2)cc1 | tartarus_docking_6y2f |
O=S(=O)(O)c1cc(N(c2ccccc2)c2ccccc2)c2c(S(=O)(=O)O)cccc2c1 | tartarus_docking_6y2f |
O=C1c2ccccc2C(O)(c2ccccc2)C1C1C(=O)c2ccccc2C1(O)c1ccccc1 | tartarus_docking_6y2f |
Cc1ccc(C2(O)CC(c3ccc([N+](=O)[O-])o3)=NN2C(=O)COc2ccc(Cl)cc2)cc1 | tartarus_docking_6y2f |
O=C(Nc1ccccc1-c1nc2ccccc2[nH]c1=O)c1ccccc1 | tartarus_docking_6y2f |
Oc1cc2c(cc1C(c1cc3c(cc1O)OCO3)c1cc3c(cc1O)OCO3)OCO2 | tartarus_docking_6y2f |
O=C(Nc1cccc(NC(=O)c2cc(=O)c3ccccc3o2)n1)c1cc(=O)c2ccccc2o1 | tartarus_docking_6y2f |
Cc1ccc(S(=O)(=O)c2c(N)c3nccn3c3nc4ccccc4nc23)cc1 | tartarus_docking_6y2f |
Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n2ccnc12 | tartarus_docking_6y2f |
[O-]c1c2c(nn1-c1ccc(F)cc1)c1ccccc1c[n+]2Cc1ccccc1 | tartarus_docking_6y2f |
O=C1CC2(CCC3=C(O2)c2ccccc2NC(=O)C3)C(=O)c2ccccc2N1 | tartarus_docking_6y2f |
O=[N+]([O-])c1cccc(/N=C2\c3ccccc3CN2c2cccc([N+](=O)[O-])c2)c1 | tartarus_docking_6y2f |
Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccc(O)cc1)SC(N)=N2 | tartarus_docking_6y2f |
CC1(C)Cc2o/c(=N\c3ccccc3)n(-c3ccccc3)c(=O)c2C1 | tartarus_docking_6y2f |
O=C1C=CC2(C=C1)CCN(C(=O)C(F)(F)F)Cc1cc3c(cc12)OCO3 | tartarus_docking_6y2f |
C1=CCN(c2nc(N3CCOCC3)nc(N3CCCc4ccccc43)n2)CC1 | tartarus_docking_6y2f |
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2Cl | tartarus_docking_6y2f |
Nc1nc(N)c2nc(C(=O)c3ccccc3)c(-c3ccccc3)nc2n1 | tartarus_docking_6y2f |
CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)CN1CCCCC1 | tartarus_docking_6y2f |
CCOC(=O)N1N=C(c2ccccc2)OC2(N3CCOCC3)CCC(C(C)(C)C)CC12 | tartarus_docking_6y2f |
CNC(=O)c1ccccc1CC1(O)c2ccccc2Oc2ccccc21 | tartarus_docking_6y2f |
O=C(O)CCc1nc(-c2ccccc2)nc2c1CCc1ccccc1-2 | tartarus_docking_6y2f |
Nc1nc(-c2ccccc2)cc(-c2cc(-c3ccccc3)nc(N)n2)n1 | tartarus_docking_6y2f |
O=C1c2cccnc2-c2c1c1ccccc1c(=O)n2-c1ccccc1 | tartarus_docking_6y2f |
O=C1c2ncccc2-c2c1c1ccccc1c(=O)n2-c1ccccc1 | tartarus_docking_6y2f |
Nc1nnc2nc(CC(=O)c3ccc(F)cc3)c(CC(=O)c3ccc(F)cc3)nn12 | tartarus_docking_6y2f |
OC(c1cc(-c2ccccc2)nc2c(Cl)cccc12)C1CCCCN1 | tartarus_docking_6y2f |
Nc1ncnc2c1ncn2C1CC(O)C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C1 | tartarus_docking_6y2f |
CC(=O)n1cc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c2ccccc21 | tartarus_docking_6y2f |
O=C(C(CO)C(CO)C(=O)N1Cc2cc3ccccc3nc2C1)N1Cc2cc3ccccc3nc2C1 | tartarus_docking_6y2f |
O=C(c1cnc2ccccc2n1)N1CCN(C(=O)c2cnc3ccccc3n2)CC1 | tartarus_docking_6y2f |
Cc1ccc2c(c1)C1C(CC2)C2C(=O)OC(=O)C2C2CCc3ccc(C)cc3C21 | tartarus_docking_6y2f |
Cc1ccc(S(=O)(=O)NNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 | tartarus_docking_6y2f |
O=C1CC2(c3ccccc3)ON=C(c3ccccc3)N2c2ccccc2N1 | tartarus_docking_6y2f |
O=C(O)[C@@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)CN1C(=O)OCc1ccccc1 | tartarus_docking_6y2f |
COc1cc(C2c3cc4c(c(O)c3C[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1O | tartarus_docking_6y2f |
CC1C(c2ccc3c(c2)OCO3)c2cc3c(cc2OC1N1CCCC1)OCO3 | tartarus_docking_6y2f |
COc1cc(C2C3=C(COC3=O)OC(C)(C)Oc3cc4c(cc32)OCO4)cc(OC)c1O | tartarus_docking_6y2f |
COc1ccc(C2C3=C(COC3=O)OC(C)(C)Oc3cc4c(cc32)OCO4)cc1OC | tartarus_docking_6y2f |
O=[N+]([O-])c1ccc2o/c(=N\c3ccccc3)c(Nc3ccccc3)nc2c1 | tartarus_docking_6y2f |
O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1c(-c2ccccc2)oc2ccccc2c1=O | tartarus_docking_6y2f |
COc1cc2c(cc1O)C1(Cc3ccc4c(c3[C@@H]1O)OCO4)N(C)CC2 | tartarus_docking_6y2f |
CN1C2CC(c3ccccc3)=NN(C(N)=O)C2C2CC(c3ccccc3)=NN(C(N)=O)C21 | tartarus_docking_6y2f |
CC(=O)O[Sb](OC(C)=O)(c1ccccc1)(c1ccccc1)c1ccccc1 | tartarus_docking_6y2f |
Cc1cc2c(cc1Cl)S/C(=C/C(=O)O)C(Nc1ccc3ncsc3c1)=NS2(=O)=O | tartarus_docking_6y2f |
CC(O)c1cccc(NCc2c3ccccc3c(=O)n3c2oc2ccccc23)c1 | tartarus_docking_6y2f |
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