smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
NCCCCNc1ccc2c(O)nnc(O)c2c1 | CI | 0 |
O=CNc1cccc2c(O)nnc(O)c12 | CI | 0 |
O=c1oc(NCCCl)nc2ccccc12 | CI | 0 |
CS(=O)(=O)Nc1nc2ccccc2c(=O)o1 | CI | 0 |
O=c1oc(C(C(F)(F)F)C(F)(F)F)nc2ccccc12 | CI | 0 |
COc1ccc(-c2nnc3cc(C)n4nnnc4n23)cc1OC | CI | 0 |
Cc1cc2nnc(-c3cccc([N+](=O)[O-])c3)n2c2nnnn12 | CI | 0 |
Cc1cc2nnc(-c3ccc(C#N)cc3)n2c2nnnn12 | CI | 0 |
N=C(N)NS(=O)(=O)c1ccc(NCc2c3ccccc3nc3ccccc23)cc1 | CI | 0 |
CC(Nc1ccc(S(=O)(=O)NC(=N)N)cc1)c1c2ccccc2nc2ccccc12 | CI | 0 |
COc1cc(NS(C)(=O)=O)ccc1NCc1c2ccccc2nc2ccccc12 | CI | 0 |
Cc1n[nH]c2c1NC(=O)OCC2 | CI | 0 |
Cc1n[nH]c2c1NC(=O)OC(C)C2 | CI | 0 |
Cc1n[nH]c2c1NC(=O)OC(C)(C)C2 | CI | 0 |
Cn1c(=O)n2n(c1=O)C1(CCO)CCC2(CCO)CC1 | CI | 0 |
C=CC12CCC(CC1)n1c(=O)n(C)c(=O)n12 | CI | 0 |
Cn1c(=O)n2n(c1=O)C1CCC2CC1 | CI | 0 |
O=C1CN(c2ccccc2)CC(=O)N2C(c3ccccc3)CCCN12 | CI | 0 |
Cc1ccc(N2CC(=O)N3CCCC(c4ccccc4)N3C(=O)C2)cc1 | CI | 0 |
CCOc1ccc(N2CC(=O)N3CCCC(c4ccccc4)N3C(=O)C2)cc1 | CI | 0 |
CCN(CC)CCN1CC(=O)N2CCCCN2C(=O)C1.O=C(O)C(=O)O | CI | 0 |
CCN(CC)CCCN1CC(=O)N2CCCCN2C(=O)C1 | CI | 0 |
CC(C)CN1CC(=O)N2CCCC(C)N2C(=O)C1 | CI | 0 |
CCN1CCCc2cc3c(C(F)(F)F)cc(=O)oc3cc21 | CI | 0 |
Cc1cc(=O)oc2cc3c(cc12)CCCN3 | CI | 0 |
O=c1cc(C(F)(F)F)c2cc3c(cc2o1)NCCC3 | CI | 0 |
O=C(Nc1ccccc1)c1c(O)nc(S)nc1O | CI | 0 |
O=C(Nc1ccccc1)c1c(O)nc(O)nc1O | CI | 0 |
O=C(Nc1cccc(F)c1)c1c(O)nc(S)nc1O | CI | 0 |
CC(=NNC(=S)N1CC2CCC(CC2)C1)c1cccc(C)n1 | CI | 0 |
CCCC(=NNC(=S)N1CC2CCC(CC2)C1)c1ccccn1 | CI | 0 |
S=C(NN=Cc1ccccn1)N1CC2CCC(CC2)C1 | CI | 0 |
CCOC(=O)Nc1cc2c(c(N)n1)N=C(c1ccccc1)CN2 | CI | 0 |
CCOC(=O)Nc1cc2c(c(N)n1)N=C(c1ccc(OC)cc1)CN2 | CI | 0 |
CCOC(=O)Nc1cc2c(c(N)n1)N=C(c1ccc(Cl)cc1Cl)CN2 | CI | 0 |
C#CCSc1nnnn1-c1ccccc1 | CI | 0 |
C#CCSc1nnnn1-c1ccc(Br)c(C)c1 | CI | 0 |
CN(C)C=Cc1nnnn1-c1ccc(I)cc1 | CI | 0 |
N#CC(=Cc1cc(Cl)cc(Cl)c1O)c1nc2ccccc2[nH]1 | CI | 0 |
N#CC(=Cc1c(Cl)cccc1Cl)c1nc2ccccc2[nH]1 | CI | 0 |
COc1cccc(C=C(NC(C)=O)c2nc3cc(Cl)ccc3[nH]2)c1 | CI | 0 |
CC(=NNC(=S)N1CCCCCC1)c1ccccn1 | CI | 0 |
S=C(NN=Cc1ccccn1)N1CCCCCC1 | CI | 0 |
Cc1cccc(C=NNC(=S)N2CCCCCC2)n1 | CI | 0 |
COC(=O)Nc1cn2ccc(C(Cl)=C(Cl)Cl)cc2n1 | CI | 0 |
Cl.N=C(N)SCc1cn2ccccc2n1 | CI | 0 |
Cl.N=C(N)SCCc1cn2ccccc2n1 | CI | 0 |
C=C1SC(=Nc2c(C)cccc2C)N(c2nc(Cl)nc(Cl)n2)C12CCCCC2 | CI | 0 |
C=C1SC(=Nc2cccc(OC)c2)N(c2nc(Cl)nc(Cl)n2)C12CCCCC2 | CI | 0 |
C=C1SC(=Nc2ccc(Cl)cc2)N(c2nc(Cl)nc(Cl)n2)C12CCCCC2 | CI | 0 |
COC(OC)C(C)=NNC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1 | CI | 0 |
CN(C)CCSC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1 | CI | 0 |
CN(C)CCSC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1.O=C(O)C=CC(=O)O | CI | 0 |
OCCC[N+]12CCCN1CCC2 | CI | 0 |
BrCC[N+]12CCCN1CCC2.[Br-] | CI | 0 |
OCC[N+]12CCCN1CCC2.[Br-] | CI | 0 |
O=C1OC2CSCC2O1 | CI | 0 |
CC(=O)OC1SCC2OC(=O)OC21 | CI | 0 |
CC(=O)OC1SC(OC(C)=O)C2OC(=O)OC12 | CI | 0 |
O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCN1CCCC1 | CI | 0 |
COc1cc2c3c(cccc3c1)C(=O)N(CCN1CCCC1)C2=O | CI | 0 |
Nc1cc2c3c(cccc3c1)C(=O)N(CCN1CCCC1)C2=O | CI | 0 |
Cc1cnc2c(c1)CCCC2C(N)=S | CI | 0 |
N#Cc1c(O)nc2c(c1C#N)CCCC2 | CI | 0 |
CCOC(=O)C=C(C)Nc1nc2c(c(C(=O)OC)c1C#N)CCCC2 | CI | 0 |
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Br)cn1 | CI | 0 |
O=C(NC(=O)c1c(F)cccc1F)Nc1ncc(Cl)cc1Cl | CI | 0 |
O=C(NC(=O)c1c(F)cccc1F)Nc1ncc(Br)cc1Br | CI | 0 |
CN(C)C(=S)N=c1ssc(=NC(=S)N(C)C)n1-c1ccccc1 | CI | 0 |
CN(C)C(=S)N=c1ssc(=NC(=S)N(C)C)n1-c1ccc([N+](=O)[O-])cc1 | CI | 0 |
CN=c1ssc(=NC(=S)N(C)C)n1-c1ccccc1 | CI | 0 |
CS1(=O)=NC(=N)c2ccccc21 | CI | 0 |
CS1(=O)=NC(=NC#N)c2ccccc21 | CI | 0 |
C=CCNC(=S)N=C1N=S(C)(=O)c2ccccc21 | CI | 0 |
NC1=NS(=O)(O)=NC(N)=C1N=Nc1ccccc1 | CI | 0 |
NC1=NS(=O)(O)=NC(N)=C1N=Nc1cccc(Cl)c1 | CI | 0 |
NC1=NS(=O)(O)=NC(N)=C1N=Nc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CC[N+]1(CC)CCC(=O)[Pd-2]1(Cl)NCCO | CI | 0 |
CC[N+]1(CC)CCC(=O)[Pd-2]1(Cl)NC(C)(C)CO | CI | 0 |
CC[N+]1(CC)CCC(=O)[Pd-2]1(Cl)NC(CO)CC(C)C | CI | 0 |
O=C1c2cc(Cl)ccc2OC2CCON12 | CI | 0 |
O=C1c2cc(Br)ccc2OC2CCON12 | CI | 0 |
CC1CC2Oc3ccc(Cl)cc3C(=O)N2O1 | CI | 0 |
Cc1nnc(Cc2ccccc2)c2[nH]nc(C)c12 | CI | 0 |
COc1ccc(Cc2nnc(C)c3c(C)n[nH]c23)cc1 | CI | 0 |
COc1ccc(Cc2nnc(C)c3c(C)n[nH]c23)cc1OC | CI | 0 |
O=C(O)c1cc(=O)c2cc3c(cc2o1)OCc1ccccc1-3 | CI | 0 |
CC1(C)Oc2cc3oc(C(=O)O)cc(=O)c3cc2-c2ccc(O)cc21 | CI | 0 |
COc1ccc2c(c1)C(C)(C)Oc1cc3oc(C(=O)O)cc(=O)c3cc1-2 | CI | 0 |
O=C1C2=Nc3ccccc3C(O)N2c2ccccc21 | CI | 0 |
O=C1C2=Nc3ccccc3C(O)(C(=O)O)N2c2ccccc21 | CI | 0 |
COC(=O)C1(O)c2ccccc2N=C2C(=O)c3ccccc3N21 | CI | 0 |
CC(=O)OC1C=CN(C(C)=O)C(SC(C)(C)C)C1(C)O | CI | 0 |
CC1=C(C(=O)NC(C)(C)C)CC(C(=O)NC(C)(C)C)C(C)N1 | CI | 0 |
CCN(CC)CCN1C=CC(C)C(C(=O)O)C1C(N)=O | CI | 0 |
O=c1c(=Cc2ccccc2)sc2nc(-c3ccccc3)nn12 | CI | 0 |
COc1ccc(C=c2sc3nc(-c4ccccc4)nn3c2=O)cc1 | CI | 0 |
O=c1c(=Cc2ccc(Cl)cc2)sc2nc(-c3ccccc3)nn12 | CI | 0 |
COc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3nc2-c2ccc(OC)cc2)cc1 | CI | 0 |
CN(C)c1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3nc2-c2ccc(N(C)C)cc2)cc1 | CI | 0 |
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