smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(=NNC(=S)Nc1cccc(Cl)c1)c1cccc(C(C)=NNC(=S)Nc2cccc(Cl)c2)n1 | 0 |
CC(=NNC(=S)Nc1ccccc1Cl)c1cccc(C(C)=NNC(=S)Nc2ccccc2Cl)n1 | 0 |
COc1ccc(NC(=S)NN=C(C)c2cccc(C(C)=NNC(=S)Nc3ccc(OC)cc3)n2)cc1 | 0 |
CC(=NNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cccc(C(C)=NNC(=S)Nc2ccc([N+](=O)[O-])cc2)n1 | 0 |
CC(=NNC(=S)Nc1ccc(C)cc1)c1cccc(C(C)=NNC(=S)Nc2ccc(C)cc2)n1 | 0 |
CC(=NNC(=S)Nc1cccc(C)c1)c1cccc(C(C)=NNC(=S)Nc2cccc(C)c2)n1 | 0 |
CC(=NNC(=S)Nc1ccccc1C)c1cccc(C(C)=NNC(=S)Nc2ccccc2C)n1 | 0 |
COc1ccccc1NC(=S)NN=C(C)c1cccc(C(C)=NNC(=S)Nc2ccccc2OC)n1 | 0 |
CCCNC(=S)NN=C1C(=O)Nc2ccccc21 | 0 |
CCN(CC)C(=S)NN=C1C(=O)Nc2ccccc21 | 0 |
O=C1Nc2ccccc2C1=NNC(=S)N1CCCC1 | 0 |
O=C1Nc2ccccc2C1=NNC(=S)N1CCCCC1 | 0 |
O=C1Nc2ccccc2C1=NNC(=S)N1CCCCCC1 | 0 |
O=C1Nc2ccccc2C1=NNC(=S)Nc1ccccc1Cl | 0 |
O=C1Nc2ccccc2C1=NNC(=S)Nc1cccc(Cl)c1 | 0 |
O=C1Nc2ccccc2C1=NNC(=S)Nc1ccc(Cl)cc1 | 0 |
Cc1ccccc1NC(=S)NN=C1C(=O)Nc2ccccc21 | 0 |
Cc1cccc(NC(=S)NN=C2C(=O)Nc3ccccc32)c1 | 0 |
Cc1ccc(NC(=S)NN=C2C(=O)Nc3ccccc32)cc1 | 0 |
COc1ccccc1NC(=S)NN=C1C(=O)Nc2ccccc21 | 0 |
CC1=CC(=NN(C2=[S+][Cu-3]3([S+]=C(N(N=C4C=C(C)OC(=O)C4=CO)c4ccccc4)[SH+]3)[SH+]2)c2ccccc2)C(=CO)C(=O)O1 | 0 |
CC(Cl)CN(C)CC(C)Cl.Cl | 0 |
C[N+]1(CCCl)CCc2ccc([N+](=O)[O-])cc2C1.[Cl-] | 0 |
Cl.O=[N+]([O-])c1cccc2nc3ccccc3c(NCCc3cccc[n+]3[O-])c12 | 0 |
C[N+]1(CCCl)CCc2cccc([N+](=O)[O-])c2C1.[Cl-] | 0 |
C[N+]1(CCCl)CCc2cc([N+](=O)[O-])ccc2C1.[Cl-] | 0 |
Cl.Cn1nc(NC(=O)c2cc(=N)[nH]n2C)cc1C(=O)Nc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.[KH] | 0 |
Cl.Cn1cc(N)cc1C(=O)Nc1cc(C(=O)Nc2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)n(C)n1.[KH] | 1 |
Cl.Cn1cc(NC(=O)c2cc(=N)[nH]n2C)cc1C(=O)Nc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.[KH] | 0 |
Cn1cc(NC(=O)c2cc(NC(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5ccc6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c6c5)n(C)c4)n(C)n3)nn2C)cc1C(=O)Nc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.[NaH] | 1 |
Cn1nc(NC(=O)c2cc(NC(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5ccc6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c6c5)n(C)n4)n(C)n3)nn2C)cc1C(=O)Nc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.[KH] | 1 |
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c5c4)n(C)n3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)n(C)n1.[KH] | 1 |
CC(CCc1nc2ccccc2[nH]1)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C | 0 |
CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CCC2(C)C(C(C)CCc3nc4ccccc4n3C(C)=O)CCC12 | 0 |
CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CCC2(C)C(C(C)CCc3nc4ccccc4[nH]3)CCC12 | 0 |
CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCc4nc5ccccc5[nH]4)CCC32)C1 | 0 |
CC(CCc1nc2ccccc2[nH]1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C | 0 |
CC(CCc1nc2ccccc2[nH]1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C | 0 |
CC(CCc1nc2ccccc2o1)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C | 0 |
CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CC(OC(C)=O)C2(C)C(C(C)CCc3nc4ccccc4o3)CCC12 | 0 |
CC(CCc1nc2ccccc2o1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C | 0 |
CC12CC(OC(=O)C1(C)O)C(C1(O)CCC3C4CC5OC56CC=CC(=O)C6(C)C4CCC31C)C2 | 0 |
C#CCN(C(=O)C(F)(F)F)C(C=CC(=O)OC)(C(=O)OCC)C(=O)OCC | 0 |
CC(N)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)O | 0 |
O=C(O)C1C=CCN1C(=O)C1C=CCN1C(=O)C1C=CCN1 | 0 |
CCOC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)OCC)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)OCC | 0 |
CCOC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)OCC | 0 |
COC(=O)CCC(NC(=O)C(CCC(=O)OC)NC(=O)C(CCC(=O)OC)NC(=O)C(CCC(=O)OC)NC(=O)C(CCC(=O)OC)NC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)C(CCC(=O)OC)NC(=O)C(CCC(=O)OC)NC(=O)C(CCC(=O)OC)NC(=O)C(CCC(=O)OC)NC(=O)C(CCC(=O)OC)NC(C)=O)C(N)=O | 0 |
CC(C)N(CC(OC(=O)OC(C)(C)C)c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1[N+](=O)[O-])C(=O)OC(C)(C)C | 0 |
CCOC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)OCC | 0 |
CCOC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)OCC | 0 |
CC(C)NCC(O)c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1NC(=O)CCC(=O)O.Cl | 0 |
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1C(=O)OCc1ccccc1 | 0 |
CCOC(=O)C(NC(=O)OCc1ccccc1)C(=O)O.[NaH] | 0 |
CC(C)(C)OC(=O)NC(CSSCC(NC(=O)OC(C)(C)C)C(=O)O)C(=O)O | 0 |
CC(C)(C)OC(=O)NC(CS(=O)(=O)O)C(=O)O.[NaH] | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)C(CS)NC(=O)OC(C)(C)C | 0 |
COC(=O)C(Cc1ccccc1OC)NC(=O)C(CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 | 0 |
COC(=O)C(Cc1cccc(O)c1)NC(=O)C(CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 | 0 |
COC(=O)C(Cc1cccc(OC)c1)NC(=O)OC(C)(C)C | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C | 0 |
O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)O | 0 |
CC(C)=NOC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OC(C)(C)C | 0 |
CC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | 0 |
CC(C)(C)OC(=O)N1CCCC1C(=O)NC(c1ccccc1)c1ccccc1 | 0 |
CC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O | 0 |
CNC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C | 0 |
CNC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1 | 0 |
CC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)ON=C1CCCC1 | 0 |
O=C(O)CCC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1c[nH]cn1)C(=O)O | 0 |
CC(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(N)=O | 0 |
COc1ccc(N2C(=O)CC(c3c[nH]c4ccccc34)C2=O)cc1 | 0 |
COc1cccc(N2C(=O)C3c4[nH]c5ccc(C)cc5c4C4CCC(C)CC4C3C2=O)c1 | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccc(C)cc5c4C4CCC(C)CC4C3C2=O)cc1 | 0 |
O=Cc1cn(CCCCCn2cc(C=O)c3ccccc32)c2ccccc12 | 0 |
O=Cc1cn(CCCCCCCCCCCCn2cc(C=O)c3ccccc32)c2ccccc12 | 0 |
O=[N+]([O-])C=Cc1cn(CCCCCn2cc(C=C[N+](=O)[O-])c3ccccc32)c2ccccc12 | 0 |
O=[N+]([O-])C=Cc1cn(CCCCCCCCCCCCn2cc(C=C[N+](=O)[O-])c3ccccc32)c2ccccc12 | 0 |
O=C1C=CC(=O)c2c1ccc1c3ccccc3n(CCCCCn3c4ccccc4c4ccc5c(c43)C(=O)C=CC5=O)c21 | 0 |
O=C1C=CC(=O)c2c1ccc1c3ccccc3n(CCCCCCCCCCCCn3c4ccccc4c4ccc5c(c43)C(=O)C=CC5=O)c21 | 0 |
O=C(NCc1ccc(O)cc1O)c1ccccc1O | 0 |
O=C(NCc1ccccc1O)c1ccc(O)cc1O | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2cnc3c(O)nc(N)nc32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2cnc3c(N)ncnc32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2cc(I)c(=N)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=N)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 0 |
CC(C)C(=O)OCC1OC(n2c(Br)nc3c(O)nc(N)nc32)C(OC(=O)C(C)C)C1OC(=O)C(C)C | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2cc(I)c(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 0 |
COCC(N=CC(C)(C)C)C(C)C | 0 |
COC(=O)C(C)(N=Cc1ccccc1)c1ccccc1 | 0 |
CC(C)(C)C1CCC2c3c([nH]c4ccccc34)C3C(=O)N(c4ccccc4Cl)C(=O)C3C2C1 | 0 |
CC(C)(C)C1CCC2c3c([nH]c4ccccc34)C3C(=O)N(c4cc(Br)cc(Br)c4)C(=O)C3C2C1 | 0 |
CC(C)(C)C1CCC2c3c([nH]c4ccccc34)C3C(=O)N(c4ccccc4[N+](=O)[O-])C(=O)C3C2C1 | 0 |
COc1cc([N+](=O)[O-])ccc1N1C(=O)C2c3[nH]c4ccccc4c3C3CCC(C(C)(C)C)CC3C2C1=O | 0 |
CC(C)(C)C1CCC2c3c([nH]c4ccccc34)C3C(=O)N(c4ccc(C#N)cc4)C(=O)C3C2C1 | 0 |
Cc1cccc(C)c1N1C(=O)C2c3[nH]c4ccccc4c3C3CCC(C(C)(C)C)CC3C2C1=O | 0 |
CC1CCC2c3c([nH]c4ccccc34)C3C(=O)N(C4CCCCC4)C(=O)C3C2C1 | 0 |
CC(C)(C)C1CCC2c3c([nH]c4ccccc34)C3C(=O)N(c4cccc(Cl)c4)C(=O)C3C2C1 | 0 |
Cc1cccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CCC(C(C)(C)C)CC4C3C2=O)c1C | 0 |
CC(C)(C)C1CCC2c3c([nH]c4ccccc34)C3C(=O)N(c4cc(Cl)ccc4Cl)C(=O)C3C2C1 | 0 |
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