SMILES stringlengths 11 220 | Source stringclasses 16
values |
|---|---|
COC(=O)C(Cc1c[nH]c2ccccc12)/N=C1\Nc2ccncc2S(=O)(=O)N1c1ccccc1 | tartarus_docking_6y2f |
COc1ccc(C2=Nc3c(nc(OC)[nH]c3=O)NC(c3ccccc3)C2)cc1 | tartarus_docking_6y2f |
O=C1N/C(=N\c2ccccc2)c2c1c1ccccc1c1ccccc21 | tartarus_docking_6y2f |
NC1=NS(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc21 | tartarus_docking_6y2f |
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C(=O)C1c1nc2ccccc2s1 | tartarus_docking_6y2f |
Cc1ccc(OCC(=O)N2N=C(c3ccccc3)CC2(O)c2ccccc2)cc1 | tartarus_docking_6y2f |
CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)C(O)C2=O | tartarus_docking_6y2f |
O=[N+]([O-])c1cccc(C2=NN(c3ccccc3)C3c4ccccc4OCC23)c1 | tartarus_docking_6y2f |
Nc1ccc2c(c1)Oc1c(F)c(F)cc3c(=O)c(C(=O)O)cn-2c13 | tartarus_docking_6y2f |
N#Cc1c(-c2ccc(NCc3nc4ccccc4[nH]3)cc2)cc(-c2ccco2)[nH]c1=O | tartarus_docking_6y2f |
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc([N+](=O)[O-])cc1 | tartarus_docking_6y2f |
Cc1nn(C(=O)c2ccccc2O)c2c1C(c1ccc3ccccc3c1O)SC(N)=N2 | tartarus_docking_6y2f |
COc1ccc2c(c1)C(C)(C)Oc1cc3oc(C(=O)O)cc(=O)c3cc1-2 | tartarus_docking_6y2f |
O=[N+]([O-])c1cccc(N2CN(c3ccccc3)NC(c3ccccc3)=N2)c1 | tartarus_docking_6y2f |
c1ccc2c(c1)CCCN2c1nc(N2CCCC2)nc(N2CCOCC2)n1 | tartarus_docking_6y2f |
Cc1nn(-c2ccccc2)c(=O)n2c(-n3c(C)nn(-c4ccccc4)c3=O)nnc12 | tartarus_docking_6y2f |
CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)Cn3c(=O)[nH]cc(F)c3=O)CCC12 | tartarus_docking_6y2f |
CCOC(=O)N1N=C(c2ccccc2)OC2(N3CCCC3)CCC(C(C)(C)C)CC12 | tartarus_docking_6y2f |
CCOC(=O)c1c(N)c(C(=O)c2ccccc2)n2ccc3ccccc3c12 | tartarus_docking_6y2f |
CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1ccc2c(c1)OCO2 | tartarus_docking_6y2f |
Nc1nc(-c2cccnc2)cc(-c2cc(-c3cccnc3)nc(N)n2)n1 | tartarus_docking_6y2f |
Nc1nc(-c2ccc(F)cc2)cc(-c2cc(-c3ccc(F)cc3)nc(N)n2)n1 | tartarus_docking_6y2f |
Nc1nc(-c2ccc(Cl)cc2)cc(-c2cc(-c3ccc(Cl)cc3)nc(N)n2)n1 | tartarus_docking_6y2f |
Cc1ccc(-c2cc(-c3cc(-c4ccc(C)cc4)nc(N)n3)nc(N)n2)cc1 | tartarus_docking_6y2f |
O=C(NCc1cccnc1)Nc1cccc2c(NC(=O)NCc3cccnc3)cccc12 | tartarus_docking_6y2f |
CN1C(=O)NC(=O)C(=C2C=C(c3ccccc3)C(C#N)(c3ccccc3)C(c3ccccc3)=C2)C1=O | tartarus_docking_6y2f |
O=C1OC2(CC1n1cnc3ccccc3c1=O)C(=O)Nc1ccccc12 | tartarus_docking_6y2f |
Cl[Sb](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 | tartarus_docking_6y2f |
CC1(O)c2cccc3c2C2(O)c4c1cccc4C(C)(O)c1cccc(c12)C3(C)O | tartarus_docking_6y2f |
O=C1c2ccccc2C(=O)N1CC(=O)N(C(=O)NC1CCCCC1)C1CCCCC1 | tartarus_docking_6y2f |
CC(=O)NC1C(O)OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C1O | tartarus_docking_6y2f |
CC1(C)C(=O)C(O)=C[C@@]2(C)C1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12 | tartarus_docking_6y2f |
O=C1C=CC(=O)N1C(=O)NC(NC(=O)N1C(=O)C=CC1=O)c1cccc2ccccc12 | tartarus_docking_6y2f |
O=C1OC(c2ccccc2)(c2ccccc2)C(=O)OC1(c1ccccc1)c1ccccc1 | tartarus_docking_6y2f |
COc1cc(C2c3cc4c(cc3[C@@H](Nc3ccc(F)cc3)C3COC[C@H]23)OCO4)cc(OC)c1O | tartarus_docking_6y2f |
CC(=O)OC12c3ccccc3C(c3ccccc31)C1C(=O)N(c3ccccc3O)C(=O)C12 | tartarus_docking_6y2f |
CN1CN(c2ccccc2)C2(CCN(CC(C)(c3ccc(F)cc3)C3OCCCO3)CC2)C1=O | tartarus_docking_6y2f |
Cc1cn(C2CC(OC(c3ccccc3)(c3ccccc3)c3ccccc3)C(CO)O2)c(=O)[nH]c1=O | tartarus_docking_6y2f |
CC1C(c2ccc3c(c2)OCO3)c2cc3c(cc2OC1N1CCOCC1)OCO3 | tartarus_docking_6y2f |
O=C1NN(c2ccccc2)C(=O)C2C3c4ccccc4C(c4ccccc43)C12 | tartarus_docking_6y2f |
COc1cccc(C2c3cc4c(cc3OC(Nc3ccccc3)C2C)OCO4)c1O | tartarus_docking_6y2f |
O=C(CN1CCN(c2ccccn2)CC1)N1CCCn2c1nc1ccccc1c2=O | tartarus_docking_6y2f |
COc1cc(C2c3cc4c(cc3OC(N3CCCCC3)C2C)OCO4)cc(OC)c1O | tartarus_docking_6y2f |
COc1cc2c(c3oc(-c4ccc(O)cc4)c(O)c(=O)c13)CCC(C)(C)O2 | tartarus_docking_6y2f |
Nc1nc(C(=O)Nc2ccccc2)nc(N2CCN(c3ccccc3)CC2)n1 | tartarus_docking_6y2f |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)n1 | tartarus_docking_6y2f |
COc1ccc2c(CN3CCC(C(=O)O)CC3)cc3cc4c(cc3c2c1)OCO4 | tartarus_docking_6y2f |
COc1cc2c(cc1OCCNC(=O)c1cc3ccccc3[nH]1)N=CC1CCCN1C2=O | tartarus_docking_6y2f |
O=c1c(OC/C(=N/O)c2ccc(F)cc2)c(-c2ccccc2)oc2ccccc12 | tartarus_docking_6y2f |
NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CC3C2c2ccccn2)cc1 | tartarus_docking_6y2f |
COc1cc2c(c3nc4ccccc4nc13)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2 | tartarus_docking_6y2f |
COc1ccc2o/c(=N\c3cccc(C(F)(F)F)c3)c(C(=O)NC(C)=O)cc2c1 | tartarus_docking_6y2f |
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C2(C1)SCC(=O)N2c1nc2ccccc2s1 | tartarus_docking_6y2f |
c1ccc(-c2nc3ccccc3n3c(-c4ccccc4)nnc23)cc1 | tartarus_docking_6y2f |
c1ccc(C2=NN=C3C(c4ccccc4)=Nc4ccccc4N3C2)cc1 | tartarus_docking_6y2f |
NC(=O)c1ccc(/N=c2\oc3ccccc3cc2-c2nc3ccccc3[nH]2)cc1 | tartarus_docking_6y2f |
Nc1cc(-c2ccccc2)nn1-c1nc2ccccc2nc1-c1ccccc1 | tartarus_docking_6y2f |
O=C(c1ccccc1)c1cc(-c2ccccc2)c(-c2ccccc2)[nH]c(=O)c1=O | tartarus_docking_6y2f |
Cc1c(N2C(=O)CS(=O)(=O)C2c2cccc(Oc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C | tartarus_docking_6y2f |
COC(=O)c1c(O)ccc2c1c1c(n2CCc2ccccc2)C(=O)c2ccccc2C1 | tartarus_docking_6y2f |
COC(=O)c1c(O)ccc2c1c1c(n2Cc2ccccc2)C(=O)c2ccccc2C1 | tartarus_docking_6y2f |
c1ccc(-c2nc3c(s2)-n2c(-c4ccccc4)nnc2-c2cccn2C3)cc1 | tartarus_docking_6y2f |
O=c1c2c(nc3c(-c4ccccc4)n[nH]n13)c(-c1ccccc1)cn2Cc1ccccc1 | tartarus_docking_6y2f |
CSc1nc2c(-c3ccccc3)nc(-c3ccccc3)c-2c2n1CC(=O)N2 | tartarus_docking_6y2f |
COc1cc(OC)cc(Oc2nc3cc(N)cc(N)c3nc2-c2ccccc2)c1 | tartarus_docking_6y2f |
O=C(c1ccc(Cl)cc1)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1 | tartarus_docking_6y2f |
C1CCC(OB2OB(OC3CCCCC3)OB(OC3CCCCC3)O2)CC1 | tartarus_docking_6y2f |
Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)c(C)c1 | tartarus_docking_6y2f |
O=c1c2cccc3c2-c2c4c(cccc14)c(O)c1cccc(c3=O)c21 | tartarus_docking_6y2f |
c1ccc2c(c1)CCc1cc3c(nc1-2)-c1ccccc1CC3 | tartarus_docking_6y2f |
O=C(O)C1CC=CCC1c1c2ccc(=O)cc-2oc2cc(O)ccc12 | tartarus_docking_6y2f |
NC1=NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1C(=O)OCc1ccccc1 | tartarus_docking_6y2f |
O=c1c(Cc2ccccc2)c(O)n(Cc2nc3ccccc3[nH]2)c(=S)n1-c1ccccc1 | tartarus_docking_6y2f |
O=C(N[C@@H](Cc1ccccc1)B(O)O)[C@H](Cc1cccc2ccccc12)NC(=O)N1CCOCC1 | tartarus_docking_6y2f |
N#CC1N(C(=O)c2ccc(F)cc2)c2ccccc2N1C(=O)c1ccc(F)cc1 | tartarus_docking_6y2f |
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C(O)C4=O)O[C@@H](C)[C@H](C)[C@@H]3O | tartarus_docking_6y2f |
Cc1ccc(C2=Nc3c(N)nc(N)nc3NC(c3ccccc3)C2)cc1 | tartarus_docking_6y2f |
Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCCCC2)cc1 | tartarus_docking_6y2f |
Nc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c1 | tartarus_docking_6y2f |
COc1cc2c(cc1O)C1C(O2)c2c(OC)cc3c(c2OC1(C)C)CCC(C)(C)O3 | tartarus_docking_6y2f |
O=C(OCC(OC(=O)c1ccccc1)C1CC(C2(O)CCCCC2)C(=O)O1)c1ccccc1 | tartarus_docking_6y2f |
O=c1cc(-c2ccccc2)oc2c1ccc1[nH]c3ccccc3c(=O)c12 | tartarus_docking_6y2f |
N#CCN1C(=O)C(Cc2ccccc2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21 | tartarus_docking_6y2f |
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C | tartarus_docking_6y2f |
O=S(=O)(c1ccccc1)n1c2ccc(Br)cc2c2nc3ccccc3nc21 | tartarus_docking_6y2f |
O=c1[nH]c(-c2ccccc2)nc(-c2ccccc2)c1Cc1cc2c(cc1O)OCC2 | tartarus_docking_6y2f |
COc1ccc(C(=O)OCC2OC(n3cnc4c(=O)[nH]cnc43)C3OC(C)(C)OC23)cc1 | tartarus_docking_6y2f |
Oc1ccc(O)c(-c2cc(-c3ccccc3)nn2-c2ccccc2)c1 | tartarus_docking_6y2f |
NS(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)cc2-c2cc(O)ccc2O)cc1 | tartarus_docking_6y2f |
CSc1nc2c(c(=O)[nH]1)N=C1c3ccccc3C(=O)C1C(c1ccccc1)N2 | tartarus_docking_6y2f |
Cc1cc(C)nc(SC2=C(Nc3ccc(O)cc3)C(=O)N(Cc3ccccc3)C2=O)n1 | tartarus_docking_6y2f |
Cc1ccc(S(=O)(=O)n2cc(-c3nnnn3-c3ccc(Cl)cc3)c(=O)c3ccccc32)cc1 | tartarus_docking_6y2f |
CCOC(=O)Nc1cc(NC(c2ccccc2)c2ccccc2)c2[nH]c(=O)cnc2n1 | tartarus_docking_6y2f |
CC(=O)N1C(=O)/C(=C\c2cc3c(cc2Br)OCO3)c2cc3c(cc21)OCO3 | tartarus_docking_6y2f |
Cc1ccc(S(=O)(=O)N/N=C2/C(=O)NC(=O)C(=O)C2c2nc3ccccc3s2)cc1 | tartarus_docking_6y2f |
O=C(O)c1cc(-c2ccccc2)nc2c1ccc1ccccc12 | tartarus_docking_6y2f |
COC(=O)c1cc(-c2ccccc2)nc2c1ccc1ccccc12 | tartarus_docking_6y2f |
CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O | tartarus_docking_6y2f |
Cn1c2ccccc2c(=O)c2c(O)cc3c(c21)C=CC1(CCCCC1)O3 | tartarus_docking_6y2f |
CC(=O)N(C(C)=O)/C(=C/c1cn(C(C)=O)c2ccccc12)C(=O)c1ccc(C)cc1 | tartarus_docking_6y2f |
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