SMILES stringlengths 11 220 | Source stringclasses 16
values |
|---|---|
Nc1ccc(S(=O)(=O)Nc2nc(-c3ccccc3)cc(-c3ccccc3O)n2)cc1 | tartarus_docking_6y2f |
CC(=O)OC1Oc2ccccc2-c2oc(=O)c(-c3cc(=O)oc4cc(O)ccc34)cc21 | tartarus_docking_6y2f |
Cn1c2c(c(=O)[nH]c1=O)NC1=C(C(=O)c3ccccc31)C1(C=C(O)c3ccccc31)N2 | tartarus_docking_6y2f |
O=c1oc2ccccc2c(O)c1C(c1ccc(O)cc1)c1c(O)c2ccccc2oc1=O | tartarus_docking_6y2f |
CCOc1nc(-c2ccccc2)cc2c(O)c(C(=O)NN)[nH]c(=O)c12 | tartarus_docking_6y2f |
O=S1(=O)c2cnccc2N/C(=N\Cc2cccc3ccccc23)N1c1ccccc1 | tartarus_docking_6y2f |
O=C(Nc1cccc(F)c1)c1cc2ccc(O)cc2o/c1=N\c1ccccc1F | tartarus_docking_6y2f |
O=C(Nc1ccc(F)cc1)c1cc2ccc(O)cc2o/c1=N\c1ccc(F)cc1 | tartarus_docking_6y2f |
O=S(=O)(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 | tartarus_docking_6y2f |
COc1ccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CCCCC4C3C2=O)cc1 | tartarus_docking_6y2f |
Cc1ccc(S(=O)(=O)c2c3[nH]c4ccccc4nc3n3c2nc2ccccc23)cc1 | tartarus_docking_6y2f |
O=C1C[C@@H]2[C@@H](c3ccccc3)[C@@H]3C(=O)c4ccccc4NC(=O)[C@H]3[C@]2(O)c2ccccc2N1 | tartarus_docking_6y2f |
Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccc3ccccc3c1O)SC(N)=N2 | tartarus_docking_6y2f |
O=c1[nH]c2ccccc2c2nc(-c3ccccc3)c3ccccc3c12 | tartarus_docking_6y2f |
Nc1nc2c(c(-c3nc(N)nc4c3Cc3ccccc3-4)n1)Cc1ccccc1-2 | tartarus_docking_6y2f |
Nc1nc2c(c(-c3nc(N)nc4c3CCc3ccccc3-4)n1)CCc1ccccc1-2 | tartarus_docking_6y2f |
O=C1C2=C(Nc3ccccc3N2)OC1c1ccc(C2OC3=C(Nc4ccccc4N3)C2=O)cc1 | tartarus_docking_6y2f |
Cn1c2ccccc2c2cc(N3CCCC3)c3c(c21)C(=O)N(c1ccccc1)C3=O | tartarus_docking_6y2f |
CC1C(c2ccc3c(c2)OCO3)c2cc3c(cc2OC1N1CCCCC1)OCO3 | tartarus_docking_6y2f |
O=c1c2ccccc2n2c(-c3ccc(O)cc3)nnc2n1-c1ccccc1 | tartarus_docking_6y2f |
COc1cccc(C2c3cc4c(cc3OC(NNS(=O)(=O)c3ccc(C)cc3)C2C)OCO4)c1O | tartarus_docking_6y2f |
Cc1cc2c(cc1Cl)SC1=CC(=O)N(c3cccc4nsnc34)C1=NS2(=O)=O | tartarus_docking_6y2f |
Cc1c2c(OCC(O)CN3CCN(c4ccccc4)CC3)nn(C)c(=O)c2c(C)n1-c1ccccc1 | tartarus_docking_6y2f |
Cn1c(-c2ccccc2)c2c(=O)nc3c(C(N)=O)n[nH]n3c2c1-c1ccccc1 | tartarus_docking_6y2f |
O=C1CC2(CCC(O)(c3ccccc3)C(C(=O)c3ccccc3)C2)C(=O)c2ccccc2N1 | tartarus_docking_6y2f |
CC1=NNC(=O)C1C1CC(c2c[nH]c3ccccc23)=Nn2c(-c3ccccc3)nnc21 | tartarus_docking_6y2f |
CC1=C(C)C2(O)C(=C(C)C1=O)/C(=C(/O)c1ccccc1)c1nc3ccccc3n12 | tartarus_docking_6y2f |
CC(=O)NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)cc2-c2cc(O)ccc2O)cc1 | tartarus_docking_6y2f |
COc1nc2c(c(=O)[nH]1)NC1=C(C(=O)c3ccccc31)C1(C=C(O)c3ccccc31)N2 | tartarus_docking_6y2f |
C[C@@H](c1ccccc1)n1c(N)c(-c2ccccn2)c2ccc([N+](=O)[O-])cc2c1=O | tartarus_docking_6y2f |
CC(C)(C)c1cc(C2C(C(=O)O)=C(CO)Oc3cc4c(cc32)OCO4)cc(C(C)(C)C)c1O | tartarus_docking_6y2f |
O=c1ccc2ccc(O)c3c4c(=O)ccc5ccc(O)c(c1c23)c54 | tartarus_docking_6y2f |
Cn1c2c(c3ccccc31)C1CCCCCCC1C1C(=O)OC(=O)C21 | tartarus_docking_6y2f |
O=C1C2C(C(=O)N1c1ccccc1)C1c3ccccc3C2C2C(=O)N(c3ccccc3)C(=O)C21 | tartarus_docking_6y2f |
COc1cc(C2c3cc4c(cc3[C@@H](Nc3ccccc3)C3COC(=O)[C@H]23)OCO4)cc(OC)c1O | tartarus_docking_6y2f |
O=C1OC(=O)C2C1C(c1ccccc1)N1C3C(=O)OC(=O)C3C(c3ccccc3)N21 | tartarus_docking_6y2f |
CC(=O)Nc1ccc2c(c1)/C(=N/c1ccccc1)c1ccccc1-2 | tartarus_docking_6y2f |
Cc1nc(C(N)=O)c2nc3c4ccccc4c4ccccc4c3nn12 | tartarus_docking_6y2f |
O=C(O)[C@H]1CCCN1C(=O)c1cc2cc3c(cc2c2cc(O)ccc12)OCO3 | tartarus_docking_6y2f |
O=C(c1ccccc1)c1nn(-c2ccccc2)c2nc3nc(-c4ccccc4)cc(=O)n3nc12 | tartarus_docking_6y2f |
COc1ccc(Cn2cc3c(c2-c2ccccc2)CCc2cnoc2-3)cc1N | tartarus_docking_6y2f |
O=C(Nc1ccccc1F)c1cc2ccc(O)cc2o/c1=N\c1ccccc1F | tartarus_docking_6y2f |
O=S1(=O)N/C(=N\Cc2c[nH]c3ccccc23)N(c2ccccc2)c2ccncc21 | tartarus_docking_6y2f |
O=C(N/C(=C\c1nc2ccccc2s1)c1ccccc1O)c1ccccc1 | tartarus_docking_6y2f |
O=C1NN=C(c2ccc([N+](=O)[O-])cc2)C1n1nc(-c2ccccc2)c2ccccc2c1=O | tartarus_docking_6y2f |
CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)Cn1c(=O)[nH]cc(F)c1=O | tartarus_docking_6y2f |
Nc1nnc2nc3c4ccccc4c4ccccc4c3nn12 | tartarus_docking_6y2f |
O=C1NC(=O)C2(OC3c4ccccc4C=NN3C3=C2C(=O)CCC3)C(=O)N1 | tartarus_docking_6y2f |
O=C1c2cccc3c2C2(O)c4c1cccc4C(=O)c1cccc(c12)C3=O | tartarus_docking_6y2f |
Cc1ccc(S(=O)(=O)Nc2cc3c(cc2NC(=O)C(F)(F)F)-c2ccccc2C3)cc1 | tartarus_docking_6y2f |
COc1cccc(C2c3cc4c(cc3OC(N3CCCC3)C2c2ccccc2)OCO4)c1O | tartarus_docking_6y2f |
CC(=O)C1=C(C)N(Cc2ccccc2)C2(O)C=CC(=O)C3=C(O)c4ccccc4C(=O)C312 | tartarus_docking_6y2f |
CC(=O)N1C(=O)N(C(C)=O)[C@@H]2[C@H]1C1(C)c3ccccc3C2(C)c2ccccc21 | tartarus_docking_6y2f |
O=C1OC(c2ccc(O)c(F)c2)(c2ccc(O)c(F)c2)c2cccc3cccc1c23 | tartarus_docking_6y2f |
O=c1nc2c(-c3ccccc3)n[nH]n2c2c(-c3ccccc3)cn(Cc3ccccc3)c12 | tartarus_docking_6y2f |
CSc1nc2c(-c3ccccc3)nc(-c3ccccc3)c-2c2n1CCC(=O)N2 | tartarus_docking_6y2f |
COc1c(N2CCCCC2)c2c(=O)c3ccccc3oc2c2cc(C)oc12 | tartarus_docking_6y2f |
O=C(O)CN1C(=O)C(Cc2ccccc2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21 | tartarus_docking_6y2f |
NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)cc2-c2cc(O)ccc2O)cc1 | tartarus_docking_6y2f |
CC1(C)CC2(CC(C)(C)Oc3cc(O)ccc32)c2ccc(O)cc2O1 | tartarus_docking_6y2f |
O=C1NC(=O)C2(OC3c4ccccc4C=CN3C3=C2C(=O)CCC3)C(=O)N1 | tartarus_docking_6y2f |
COc1cc2c3c(c4ccc(O)cc4c2cc1OC)[C@@H](O)[C@@H]1CCCN1C3 | tartarus_docking_6y2f |
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)C1CCCC1 | tartarus_docking_6y2f |
CC1(C)c2c(c3ccc(O)cc3oc2=O)C(C)(C)c2c1c1ccc(O)cc1oc2=O | tartarus_docking_6y2f |
COc1ccc(C2Oc3cc(O)c4c(=O)c5ccccc5oc4c3OC2CO)cc1O | tartarus_docking_6y2f |
O=c1c2ccccc2c2nc3ccccc3nc2n1C1CCCCC1 | tartarus_docking_6y2f |
O=C1C2c3[nH]c4ccccc4c3C3CCSCC3C2C(=O)N1c1ccccc1 | tartarus_docking_6y2f |
Cn1c(=O)nc2n(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3nc-2c1=O | tartarus_docking_6y2f |
COc1cc(C2c3cc4c(cc3[C@@H](Nc3ccc(F)cc3)C3COC(=O)[C@H]23)OCO4)cc(OC)c1O | tartarus_docking_6y2f |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccc(C)cc3nc2-1 | tartarus_docking_6y2f |
Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)=Cc3c2[nH]c(=O)n(-c2ccccc2)c3=O)cc1 | tartarus_docking_6y2f |
Cc1ccc(S(=O)(=O)N(CCCc2c(N)nc(N)nc2-c2ccccc2)c2ccccc2)cc1 | tartarus_docking_6y2f |
Nc1ncnc2c1N=C(c1ccc(Cl)cc1)CC(c1ccc3c(c1)OCO3)N2 | tartarus_docking_6y2f |
COc1cc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)ccc1O | tartarus_docking_6y2f |
O=c1oc2ccccc2c(O)c1C(c1ccc2c(c1)OCO2)c1c(O)c2ccccc2oc1=O | tartarus_docking_6y2f |
O=c1oc2ccccc2c(O)c1C1c2c(c3ccccc3oc2=O)Oc2c1c(=O)oc1ccccc21 | tartarus_docking_6y2f |
O=c1c(/C=C/c2c(O)ccc3ccccc23)nnc2sc(-c3cccc([N+](=O)[O-])c3)nn12 | tartarus_docking_6y2f |
O=C(Nc1ccc(F)cc1)c1cc2ccc(O)cc2o/c1=N\c1ccccc1F | tartarus_docking_6y2f |
O=C(Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12)c1ccccc1 | tartarus_docking_6y2f |
CC(C(=O)N1C(=O)N(C(=O)C(C)C(O)c2ccccc2)C2CCCCC21)C(O)c1ccccc1 | tartarus_docking_6y2f |
c1ccc2c(c1)CCCN2c1nc(N2CCCCC2)nc(N2CCOCC2)n1 | tartarus_docking_6y2f |
O=C(Nc1ccc([N+](=O)[O-])cc1)N(C(=O)N1CCCCC1)c1ccccc1 | tartarus_docking_6y2f |
OCC(O)C(O)C(C/N=C/c1ccccc1O)/N=C/c1ccccc1O | tartarus_docking_6y2f |
O=c1c2c(oc3ccccc13)Oc1oc3ccccc3c(=O)c1C2c1ccc2c(c1)OCO2 | tartarus_docking_6y2f |
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@@H]2C(=O)CO | tartarus_docking_6y2f |
Nc1cccc([As](=O)(c2cccc(N)c2)c2cccc(N)c2)c1 | tartarus_docking_6y2f |
c1ccc2c(c1)Cc1ccccc1[As]2c1cccc2ccccc12 | tartarus_docking_6y2f |
COc1cc(C2c3cc4c(cc3[C@@H](Nc3ccccc3)C3COC[C@H]23)OCO4)cc(OC)c1O | tartarus_docking_6y2f |
O=C1NNC2NC(=O)C3(NN2C1=O)c1ccccc1-c1ccccc13 | tartarus_docking_6y2f |
O=C1NN=C(c2ccc(Cl)cc2)CC1C1C(=O)N(c2ccccc2)N=C1c1ccccc1 | tartarus_docking_6y2f |
Oc1c(N2CCOCC2)cc(-c2cc(N3CCOCC3)c(O)c3ccccc23)c2ccccc12 | tartarus_docking_6y2f |
Cc1cc(C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)c2ccccc2n1 | tartarus_docking_6y2f |
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2C(=O)NO)cc1 | tartarus_docking_6y2f |
CC(=O)O[C@H]1[C@@H]2c3c(ccc4c(=O)cc(-c5ccccc5)oc34)O[C@@H]2OC1(C)C | tartarus_docking_6y2f |
c1ccc([Sb](Sc2ncnc3nc[nH]c23)c2ccccc2)cc1 | tartarus_docking_6y2f |
COC(=O)c1cc2c([nH]c3ccccc32)c(-c2nc3ccccc3cc2CO)n1 | tartarus_docking_6y2f |
Nc1cc(N)c2nc(-c3ccccc3)c(Oc3ccc(F)cc3)nc2c1 | tartarus_docking_6y2f |
Nc1cc(N)c2nc(-c3ccccc3)c(Nc3ccc(F)cc3)nc2c1 | tartarus_docking_6y2f |
Nn1c(Sc2nc3ccccc3c(=O)n2N)nc2ccccc2c1=O | tartarus_docking_6y2f |
CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1O)CC(C(C)(C)O)O2 | tartarus_docking_6y2f |
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