smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7N)C(C)(C(=O)O)C6CCC5(C)C3(C)CC4)OCC(O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O | 0 |
CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(C)(C(=O)O)C6CCC5(C)C3(C)CC4)OCC(O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O | 0 |
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C(=O)O)C5CCC43C)C2C1 | 0 |
CC(OCc1ccccc1)C(=O)N1CCS(=O)(=O)N2CCCC2C1=O | 0 |
CC1OC2(O)C3CCCN3S(=O)(=O)CCN2C1=O | 0 |
O=C1NCCS(=O)(=O)N2CCCC12 | 0 |
O=C(NCCS(=O)(=O)N1C(=O)C2CCCN2C(=O)C1Cc1ccccc1)OCc1ccccc1 | 0 |
O=C1NCCS(=O)(=O)NC(CC2=CC=CCC2)C(=O)N2CCCC12 | 0 |
CN(CCS(=O)(=O)N1C(=O)C2CCCN2C(=O)C1Cc1ccccc1)C(=O)OCc1ccccc1 | 0 |
CC1=CC=NN2C(=O)C(C)C2C1 | 0 |
CC1=NN2C(c3ccc(Cl)cc3)=CSC2=NC(C)(C)C1 | 0 |
CC1=NN2C(c3ccc([N+](=O)[O-])cc3)=CSC2=NC(C)(C)C1 | 0 |
CC1=NN2C(c3ccc(C)cc3)=CSC2=NC(C)(C)C1 | 0 |
COc1ccc(C2=CSC3=NC(C)(C)CC(C)=NN23)cc1 | 0 |
CC1=NN2C(=O)CSC2=NC(C)(C)C1 | 0 |
CC1=NN2C(=O)C(C)SC2=NC(C)(C)C1 | 0 |
CC1=NN2C(=O)C(c3ccccc3)SC2=NC(C)(C)C1 | 0 |
C.N=C1CSC2=NC3=C(CCCC3=Cc3ccccc3)C(c3ccccc3)N12 | 0 |
CSc1nc(-c2ccccc2)c2c(n1)-c1ccccc1CC2 | 0 |
CN(C)c1ccc(-c2nc(N)nc3c2CCCC3)cc1 | 0 |
COc1ccc(C=C2CN(C)Cc3c2nc(N)nc3-c2ccc(OC)cc2)cc1 | 0 |
CN1CC(=Cc2ccco2)c2nc(N)nc(-c3ccco3)c2C1 | 0 |
NC(=S)N1N=C2CCCCCCC2C1c1ccccc1 | 0 |
NC(=O)N1N=C2c3ccccc3CCC2C1c1ccccc1 | 0 |
NC(=S)N1N=C2c3ccccc3CCC2C1c1ccccc1 | 0 |
NC(=O)c1cccc(C2OC(CO)C(O)C2O)c1 | 0 |
NC(=O)c1cccc(C2OC(COP(=O)(O)O)C(O)C2O)c1.[NaH] | 0 |
CC12CC(=O)NN=C1c1ccccc1C2 | 0 |
CCOC(=O)Nn1c(C)cc(C(=O)OC)c1C | 0 |
COC(=O)c1cc(C)n(NC(=O)OC(C)(C)C)c1C | 0 |
O=C1OC(=O)C23CSCC12C1C=CC3O1 | 0 |
Cc1nc2cc(N=Nc3c(O)ccc4ccccc34)ccc2[nH]1 | 0 |
CCc1nc2cc(N=Nc3c(O)ccc4ccccc34)ccc2[nH]1 | 0 |
COc1ccc2c(c1)Oc1cc(O)ccc1C2c1ccccc1C(=O)NC(C)c1ccccc1 | 0 |
O=C(OCc1ccccc1)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(OCc3ccccc3)ccc12 | 0 |
Cc1cc(N(CCC#N)S(=O)(=O)c2ccccc2)ccc1C=C1N=C(c2ccc(Cl)cc2)OC1=O | 0 |
CS(=O)(=O)N(CCC#N)c1ccc(C=C2N=C(c3ccccc3Cl)OC2=O)cc1 | 0 |
N#CCCN(c1ccc(C=C2N=C(Cc3ccccc3)OC2=O)cc1)S(=O)(=O)c1ccccc1 | 0 |
Cc1cc(N(CCC#N)S(=O)(=O)c2ccccc2)ccc1C=C1N=C(C=Cc2ccccc2)OC1=O | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C(NC(=O)C=Cc1ccccc1)C(=O)Nc1ccccc1Cl | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C(NC(=O)C=Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1 | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C(NC(=O)C=Cc1ccccc1)NC(=O)Nc1ccccc1C | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C(NC(=O)C=Cc1ccccc1)NC(=O)Nc1ccc(Cl)cc1 | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C1N=C(C=Cc2ccccc2)N(c2ccc(Cl)cc2)C1=O | 0 |
COc1ccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3C)N=C2C=Cc2ccccc2)cc1 | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C1N=C(C=Cc2ccccc2)N(c2ccc(C(=O)O)cc2)C1=O | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C1N=C(C=Cc2ccccc2)N(NC(=O)CC(=O)Nc2ccccc2Cl)C1=O | 0 |
COc1ccc(NC(=O)CC(=O)NN2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3C)N=C2C=Cc2ccccc2)cc1 | 0 |
CCOC(=O)C(=Cc1ccc(N(CCC#N)CCC#N)cc1C)NC(=O)C=Cc1ccccc1 | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C(NC(=O)C=Cc1ccccc1)C(N)=O | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C(NC(=O)C=Cc1ccccc1)C(=O)NN | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C(NC(=O)C=Cc1ccccc1)C(=O)N=[N+]=[N-] | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C1N=C(C=Cc2ccccc2)OC(=O)N1 | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C(Sc1ccccc1)=C(NC(=O)C=Cc1ccccc1)C(=O)Sc1ccccc1 | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C1N=C(c2cc([N+](=O)[O-])ccc2Cl)N(NC(=O)c2ccc(N=Cc3ccc(N(CCC#N)S(C)(=O)=O)cc3C)cc2)C1=O | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=Nc1ccc(C(=O)NN2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3)N=C2c2cc([N+](=O)[O-])ccc2Cl)cc1 | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C1N=C(C=Cc2ccccc2)N(c2ccc(S(N)(=O)=O)cc2)C1=O | 0 |
CC(C)ON=Cc1cc(NC(=S)OC(C)C)ccc1Cl | 1 |
CC(C)(C)NCC(COc1ccc([N+](=O)[O-])cc1)OP(c1ccccc1)c1ccccc1 | 0 |
CC(C)(C)N=C1CC(C)(C)c2ccccc2C(=Nc2ccccc2)S1 | 0 |
CC1CCSC(N(C(=O)N(C)c2ccccc2)c2ccccc2)=N1 | 0 |
COc1nc(NC2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(-c2csc(=N)[nH]2)c(=O)n1C | 0 |
COc1nc(NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(-c2csc(=N)[nH]2)c(=O)n1C | 0 |
CSc1nc(NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(-c2csc(=N)[nH]2)c(=O)n1C | 0 |
CC(=O)OCC1OC(Nc2[nH]c(=O)n(C)c(=O)c2-c2csc(=N)[nH]2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CSc1nc(NC2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c2c(n1)OCC2=O | 0 |
CSc1nc(NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c2c(n1)OCC2=O | 0 |
CSc1nc2c(c(O)c(C)c(=O)n2C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(=O)n1C | 0 |
CSc1nc2c(c(O)c(C)c(=O)n2C2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(=O)n1C | 0 |
COc1nc2nc(C(O)C(O)CO)cnc2c(=O)n1C | 0 |
CSc1nc(O)c2ncc(C(O)C(O)C(O)CO)nc2n1 | 0 |
COc1nc(=O)cc(N)n1C1OC(CO)C(O)C1O | 0 |
CC(=O)N(C(C)=O)c1c(N)n(C)c(=O)[nH]c1=O | 0 |
CC(=O)Nc1nc(O)nc(O)c1N(C(C)=O)C(C)=O | 0 |
CSc1nc(NC(=O)O)c(N(C(C)=O)C(=O)O)c(=O)n1C | 0 |
CC(=O)OCC1(C)C(N(C)C)CCC23CC24CCC2(C)C(C(C)N(C)C)C(O)CC2(C)C4C=CC13 | 0 |
CC1C(=O)CC2C(C)(C)CCCC2(C)C12CCC1(C=COC1)O2 | 0 |
Cn1c2cccc3nnc4cccc(c4c32)n1C | 0 |
CCOC1=NC(=O)CC(c2ccccc2)S1 | 0 |
Nc1nc(Cl)[n+]2ncn(C3C=CC(=O)CC3)c2n1 | 0 |
CC1CN(C2C=CC(=O)CC2)C(=O)NC1=O | 0 |
Cc1cn(C2C=CCCC2)c(=O)[nH]c1=O | 0 |
Nc1ncnc2c1ncn2C1CCCCC(O)C1 | 0 |
CCOC(=O)CC(CC(=O)OCC)n1cnc2c(N)ncnc21 | 0 |
CCOC(=O)C=CCC(C)n1cc(C)c(=O)[nH]c1=O | 0 |
C=C(Cn1cnc2c(N)ncnc21)C(=O)OCC | 0 |
N.Nc1nc(O)[n+]2ncn(CCP(=O)(O)O)c2n1 | 0 |
CCOP(=O)(CCn1cnc2c(N)ncnc21)OCC | 0 |
COC(=O)C(Cn1cnc2c(N)ncnc21)P(=O)(OC)OC | 0 |
COC(=O)C(Cn1cnc2c(Cl)nc(N)nc21)P(=O)(OC)OC | 0 |
CCOC(=O)C=Cn1cc(C)c(=O)[nH]c1=O | 0 |
CCOP(=O)(CCn1cc(C)c(=O)[nH]c1=O)OCC | 0 |
CC1=CC(O)C(=O)C=CC=Cc2csc(n2)C(C)NC(=O)CC2(CC1)S(=O)SC(=O)C2(C)O | 0 |
O=S1(O)=NN=C(NCc2ccc(Cl)cc2)c2ccccc21 | 0 |
O=S1(O)=NN=C(NCc2ccc(F)cc2)c2ccccc21 | 0 |
O=S1(O)=NN=C(NCc2ccc(Cl)c(Cl)c2)c2ccccc21 | 0 |
O=[N+]([O-])c1ccc(CNC2=NN=S(=O)(O)c3ccccc32)cc1 | 1 |
CC1(C)N=C(c2ccccn2)C(c2ccccn2)=NC1(C)C | 0 |
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c5c4)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)n(C)c1.[KH] | 1 |
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)n(C)c1.[NaH] | 1 |
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