smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CN(C)CC(C)(C)C(=NNc1ccccc1)c1ccccc1.Cl | CI | 0 |
CN(C)CCC(=NNc1ccc(Cl)cc1)c1ccccc1.Cl | CI | 0 |
CN(C)CCC(=NNc1ccc(Cl)c(Cl)c1)c1ccccc1.Cl | CI | 0 |
CN(C)CCC(=NNc1ccc(Cl)cc1Cl)c1ccccc1.Cl | CI | 0 |
CN(C)CCC(=NNc1c(Cl)cccc1Cl)c1ccccc1.Cl | CI | 0 |
COc1ccc(NN=C(CCN(C)C)c2ccccc2)cc1.Cl | CI | 0 |
CN(C)CCC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1.Cl | CI | 0 |
CN(C)CCC(=NNc1c(F)c(F)c(F)c(F)c1F)c1ccccc1.Cl | CI | 0 |
O=S(=O)(O)c1ccc(NN=Cc2ccccc2)cc1.[NaH] | CI | 0 |
COc1ccc(C=NNc2ccc(S(=O)(=O)O)cc2)cc1.[NaH] | CI | 0 |
O=[N+]([O-])c1cccc(C=NNc2ccc(S(=O)(=O)O)cc2)c1.[NaH] | CI | 0 |
CC(=O)N(N=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1 | CI | 0 |
O=[N+]([O-])c1ccc(NN=Cc2ccc(OCCCCCCCCCCCO)cc2)c([N+](=O)[O-])c1 | CI | 0 |
O=C1Nc2cc([N+](=O)[O-])ccc2C(=O)N2CCCC12 | CI | 0 |
COCN1C(=O)C2CCCN2C(=O)c2ccc([N+](=O)[O-])cc21 | CI | 0 |
Nc1ccc2c(c1)NC(=O)C1CCCN1C2=O | CI | 0 |
COCN1C(=O)C2CCCN2C(=O)c2ccc(N)cc21 | CI | 0 |
O=C1C2CC(O)CN2C(=O)c2ccccc2N1CCCO | CI | 0 |
O=C1Nc2cc(Cl)ccc2C(=O)N2CCCC12 | CI | 0 |
O=C1Nc2ccc(Cl)cc2C(=O)N2CCCC12 | CI | 0 |
Nc1ccc2c(c1)C(=O)N1CCCC1C(=O)N2 | CI | 0 |
COCOC1CC2C(=O)Nc3ccccc3C(=O)N2C1 | CI | 0 |
COCN1C(=O)C2CCCN2C(=O)c2cc([N+](=O)[O-])ccc21 | CI | 0 |
COCN1C(=O)C2CCCN2C(=O)c2cc(N)ccc21 | CI | 0 |
COCN1C(=O)C2CCCN2C(=O)c2ccc(Cl)cc21 | CI | 0 |
COCN1C(=O)C2CCCN2C(=O)c2cc(Cl)ccc21 | CI | 0 |
COCOC1CC2C(=O)N(COC)c3ccccc3C(=O)N2C1 | CI | 0 |
COCN1C(=O)C2CC(O)CN2C(=O)c2ccccc21 | CI | 0 |
COCN1C(=O)C2CC(OCC=CCBr)CN2C(=O)c2ccccc21 | CI | 0 |
COc1cccc(C2c3cc4c(cc3OC(N3CCOCC3)C2C)OCO4)c1O | CI | 0 |
COc1ccc(C2c3cc4c(cc3OC(N3CCOCC3)C2C)OCO4)cc1 | CI | 0 |
COc1ccccc1C1c2cc3c(cc2OC(N2CCOCC2)C1C)OCO3 | CI | 0 |
COc1cc(C2c3cc4c(cc3OC(N3CCOCC3)C2C)OCO4)cc(OC)c1OC | CI | 0 |
COc1cccc(C2c3cc4c(cc3OC(N3CCOCC3)C2C)OCO4)c1OC | CI | 0 |
COc1ccc(C2c3cc4c(cc3OC(N3CCOCC3)C2C)OCO4)c(OC)c1 | CI | 0 |
COc1cc(C2c3cc4c(cc3OC(N3CCOCC3)C2C)OCO4)ccc1O | CI | 0 |
COc1ccc(C2c3cc4c(cc3OC(N3CCOCC3)C2C)OCO4)cc1OC | CI | 0 |
COc1ccc(C2c3cc4c(cc3OC(N3CCOCC3)C2C)OCO4)c(OC)c1OC | CI | 0 |
CC1C(c2ccc(Cl)cc2)c2cc3c(cc2OC1N1CCOCC1)OCO3 | CI | 0 |
CC1C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2cc3c(cc2OC1N1CCOCC1)OCO3 | CI | 0 |
COc1cc(OC)c(C2c3cc4c(cc3OC(N3CCOCC3)C2C)OCO4)c(OC)c1 | CI | 0 |
CC1C(c2ccccc2O)c2cc3c(cc2OC1N1CCOCC1)OCO3 | CI | 0 |
CCC1C(c2ccccc2O)c2cc3c(cc2OC1N1CCOCC1)OCO3 | CI | 0 |
COc1cc(C2c3cc4c(cc3OC(N3CCOCC3)C2C)OCO4)cc(OC)c1O | CI | 0 |
COc1cc(C2c3cc4c(cc3OC(N3CCOCC3)C2C)OCO4)cc(OC)c1OC(C)=O | CI | 0 |
Cc1cc(C)c(NS(=O)c2cccc(Cl)c2)c(C)c1 | CI | 0 |
Cc1cc(C)c(NS(=O)c2cccc(C(F)(F)F)c2)c(C)c1 | CI | 0 |
Cc1cc(C)c(NS(=O)c2cccc([N+](=O)[O-])c2)c(C)c1 | CI | 0 |
Cc1cc(C)c(NS(=O)c2ccc(Cl)cc2)c(C)c1 | CI | 0 |
CNc1ccc(S(=O)Nc2ccc(OC)cc2)cc1 | CI | 0 |
O=S(Nc1ccccc1)c1ccc(Cl)cc1 | CI | 0 |
COc1ccc(NS(=O)c2ccc(OC)cc2)cc1 | CI | 0 |
CNc1ccc(S(=O)Nc2ccccc2)cc1 | CI | 0 |
COc1ccc(NS(=O)c2c(C)cc(C)cc2C)cc1 | CI | 0 |
COc1ccccc1S(=O)Nc1ccccc1 | CI | 0 |
O=S(Nc1ccccc1)c1ccc(Cl)c(Cl)c1 | CI | 0 |
COc1ccc(NS(=O)c2ccc(Cl)cc2)cc1 | CI | 0 |
CN(C)c1ccc(S(=O)Nc2ccccc2)cc1 | CI | 0 |
COc1ccc(NS(=O)c2ccccc2OC)cc1 | CI | 0 |
COc1ccc(NS(=O)c2cccc(C)c2)cc1 | CI | 0 |
O=S(Nc1ccccc1)c1cccc(Cl)c1 | CI | 0 |
O=C1C(Cl)C(c2ccccc2)N1n1cnc2ccccc2c1=O | CI | 0 |
O=C1C(Cl)C(c2ccccc2O)N1n1cnc2ccccc2c1=O | CI | 0 |
O=C1C(Cl)C(c2cccc(O)c2)N1n1cnc2ccccc2c1=O | CI | 0 |
O=C1C(Cl)C(c2ccc(O)cc2)N1n1cnc2ccccc2c1=O | CI | 0 |
O=C1C(Cl)C(c2cccc([N+](=O)[O-])c2)N1n1cnc2ccccc2c1=O | CI | 0 |
O=C1C(Cl)C(c2ccc([N+](=O)[O-])cc2)N1n1cnc2ccccc2c1=O | CI | 0 |
COc1ccccc1C1C(Cl)C(=O)N1n1cnc2ccccc2c1=O | CI | 0 |
COc1ccc(C2C(Cl)C(=O)N2n2cnc3ccccc3c2=O)cc1 | CI | 0 |
O=C1C(Cl)C(c2ccccc2Cl)N1n1cnc2ccccc2c1=O | CI | 0 |
O=C1C(Cl)C(c2ccc(Cl)cc2)N1n1cnc2ccccc2c1=O | CI | 0 |
COc1ccc(C2C(Cl)C(=O)N2n2cnc3ccccc3c2=O)cc1OC | CI | 0 |
COc1cc(C2C(Cl)C(=O)N2n2cnc3ccccc3c2=O)ccc1O | CI | 0 |
O=C1C(Cl)C(c2cc(Br)ccc2O)N1n1cnc2ccccc2c1=O | CI | 0 |
O=C1C(Cl)C(c2cc(Br)cc(Br)c2O)N1n1cnc2ccccc2c1=O | CI | 0 |
Cc1ccc(C2C(Cl)C(=O)N2n2cnc3ccccc3c2=O)cc1 | CI | 0 |
COc1cc(C2C(Cl)C(=O)N2n2cnc3ccccc3c2=O)cc(OC)c1OC | CI | 0 |
N=C(N)NN=C(c1nc2ccc([N+](=O)[O-])cc2nc1O)C(O)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
COC(=O)NN=C(c1nc2ccc(Cl)cc2nc1O)C(O)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
O=[N+]([O-])c1ccc(C(O)C(=NNO)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1 | CI | 0 |
ON=C(c1nc2ccc(Cl)cc2nc1O)C(O)c1ccc(Cl)cc1Cl | CI | 0 |
NNC(=S)NN=C(c1nc2ccc(Cl)cc2nc1O)C(O)c1cccc([N+](=O)[O-])c1 | CI | 0 |
COC(=O)NN=C(c1nc2ccc([N+](=O)[O-])cc2nc1O)C(O)c1ccc(OC)c(OC)c1 | CI | 0 |
COc1ccc(C(O)C(=NNC(N)=S)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1OC | CI | 0 |
NC(=S)N=C(c1nc2ccc(Cl)cc2nc1O)C(O)c1ccccc1Cl | CI | 0 |
O=[N+]([O-])c1cccc(C(O)C(=NO)c2nc3ccc(Cl)cc3nc2O)c1 | CI | 0 |
NNC(=S)NN=C(c1nc2ccc(Cl)cc2nc1O)C(O)c1ccc(Cl)cc1Cl | CI | 0 |
O=[N+]([O-])c1ccc(C(O)C(=NO)c2nc3ccc(Cl)cc3nc2O)cc1 | CI | 0 |
NN=C(c1nc2ccc(Cl)cc2nc1O)C(O)c1ccc(Cl)c(Cl)c1 | CI | 0 |
Cc1ccc(C(O)C(=NN)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1 | CI | 0 |
CC(=O)Nc1ccc(C(O)C(=NN)c2nc3ccc(Cl)cc3nc2O)cc1 | CI | 0 |
NN=C(c1nc2ccc([N+](=O)[O-])cc2nc1O)C(O)c1ccc(Cl)c(Cl)c1 | CI | 0 |
COc1ccc(C(O)C(=NN)c2nc3ccc(Cl)cc3nc2O)cc1 | CI | 0 |
CC(=O)NNc1nc(C)c(C(=O)NNC(=O)C(=O)Nc2c(C)cccc2C)s1 | CI | 0 |
CC(=O)NNc1nc(C)c(C(=O)NNC(=O)C(=O)Nc2ccc(C)c(C)c2)s1 | CI | 0 |
CC(=O)NNc1nc(C)c(C(=O)NNC(=O)C(=O)Nc2ccc(C)cc2[N+](=O)[O-])s1 | CI | 0 |
CC(=O)NNc1nc(C)c(C(=O)NNC(=O)C(=O)Nc2ccccc2C#N)s1 | CI | 0 |
CC(=O)NNc1nc(C)c(C(=O)NNC(=O)C(=O)Nc2c(C)cccc2C(C)(C)C)s1 | CI | 0 |
CC(=O)NNc1nc(C)c(C(=O)NNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])s1 | CI | 0 |
CC(=O)NNc1nc(C)c(C(=O)NNC(=O)C(=O)Nc2cccc(C(C)=O)c2)s1 | CI | 0 |
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