smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC12CCC(O)CC1=CCC1C2CCC2(C)C(c3ncc(-c4ccccc4)s3)CCC12 | CI | 0 |
CC12CCC(OC(=O)CCC(=O)O)CC1=CCC1C2CCC2(C)C(c3ncc(-c4ccccc4)s3)CCC12 | CI | 0 |
CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(c4nc(-c5ccccc5)cs4)CCC32)C1 | CI | 0 |
CC12CCC(O)CC1=CCC1C2CCC2(C)C(c3nc(-c4ccccc4)cs3)CCC12 | CI | 0 |
CC12CCC(OC(=O)CCC(=O)O)CC1=CCC1C2CCC2(C)C(c3nc(-c4ccccc4)cs3)CCC12 | CI | 0 |
COc1ccc(N(C)CN(C)c2nc(N(C)C)nc(N(C)C)n2)cc1 | CI | 0 |
CN(C)c1nc(N(C)C)nc(N(C)CN(C)c2ccccc2)n1 | CI | 0 |
CN(C)c1nc(N(C)C)nc(N(C)CN(C)c2ccc(Cl)cc2)n1 | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCCC(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.N | CA | 1 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCCC(c5ccc(O)c(C(=O)O)c5)c5ccc(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.[NaH] | CM | 1 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCCC(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.[NaH] | CA | 1 |
Cc1ccc(-n2cc(C(=N)NO)c3ccccc3c2=O)cc1 | CI | 0 |
COc1cc(OC)cc(-n2c(N)c(C#N)c3ccc([N+](=O)[O-])cc3c2=O)c1 | CI | 0 |
N#Cc1c(N)n(-c2cccc(C(=O)O)c2)c(=O)c2cc([N+](=O)[O-])ccc12 | CI | 0 |
O=c1ccn(CC2OCC(CO)O2)c(=O)[nH]1 | CI | 0 |
Cc1cn(CC2OCC(CO)O2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(CC2OC(CO)C(CO)O2)c(=O)[nH]c1=O | CI | 0 |
CCCc1c(C(=O)OCC)[nH]c(-c2ccc(-c3[nH]c(C(=O)OCC)c(CCC)c3C(=O)OCC)s2)c1C(=O)OCC | CI | 0 |
CCCc1cc(-c2ccc(-c3cc(CCC)c(C=O)[nH]3)s2)[nH]c1C=O | CI | 0 |
CCCc1c[nH]c(-c2ccc(-c3cc(CCC)c(C=O)[nH]3)s2)c1 | CI | 0 |
O=C1CCC(c2ccccc2)=NN1c1nsc2ccccc12 | CI | 0 |
O=C1CCC(c2ccc(Cl)cc2)=NN1c1nsc2ccccc12 | CI | 0 |
COc1ccc(C2=NN(c3nsc4ccccc34)C(=O)CC2)cc1 | CI | 0 |
c1ccc(-c2nnc(-c3nsc4ccccc34)o2)cc1 | CI | 0 |
Clc1ccc(-c2nnc(-c3nsc4ccccc34)o2)cc1 | CI | 0 |
COc1ccc(-c2nnc(-c3nsc4ccccc34)o2)cc1 | CI | 0 |
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CCC3O)C1=N | CI | 0 |
CCC(=O)OC1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=N | CI | 0 |
COCC(=O)OC1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=N | CI | 0 |
CCOC(=O)C1=C(C)N2CCOC2(C)C(C(=O)OC)C1c1cccc(Cl)c1 | CI | 0 |
COC(=O)C1=C(C)N2CCOC2CC1c1ccccc1 | CI | 0 |
COC(=O)C1=C(C)N2C(C(=O)O)COC2(C)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 | CI | 0 |
O=c1c([Se]c2coc3ccccc3c2=O)coc2ccccc12 | CI | 0 |
COc1ccc2c(=O)c([Se]c3coc4cc(OC)ccc4c3=O)coc2c1 | CI | 0 |
Cc1cccc2c(=O)c([Se]c3coc4c(C)cccc4c3=O)coc12 | CI | 0 |
CC1=NN(C(=O)c2ccccc2O)C(=O)C1=Cc1c(O)ccc2ccccc12 | CI | 0 |
CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1=Cc1c(O)cc(O)c2ccccc12 | CI | 0 |
CC(=O)Nc1ccc(C(=O)N2N=C(C)C(=Cc3c(O)ccc4ccccc34)C2=O)cc1 | CI | 0 |
OC1CCN(Cc2ccccc2)CC1CNC12CC3CC(CC(C3)C1)C2 | CI | 0 |
CC(=O)OC1CCN(Cc2ccccc2)CC1CN(C(C)=O)C12CC3CC(CC(C3)C1)C2 | CI | 0 |
CC(=O)N(CC1CN(Cc2ccccc2)CCC1O)C12CC3CC(CC(C3)C1)C2 | CI | 0 |
N#CC(=C1SC(N=Nc2ccccc2)C(=O)N1c1ccccc1)c1nc2ccccc2[nH]1 | CI | 0 |
Cc1ccc(N=NC2SC(=C(C#N)c3nc4ccccc4[nH]3)N(c3ccccc3)C2=O)cc1 | CI | 0 |
N#CC(=C1SC(N=Nc2ccc(Cl)cc2)C(=O)N1c1ccccc1)c1nc2ccccc2[nH]1 | CI | 0 |
Nc1c(C(=O)NN=Cc2ccccc2)sc(=S)n1-c1ccccc1 | CI | 0 |
COc1ccc(C=NNC(=O)c2sc(=S)n(-c3ccccc3)c2N)cc1 | CI | 0 |
Nc1c(C(=O)NN=Cc2ccc(Cl)cc2)sc(=S)n1-c1ccccc1 | CI | 0 |
OC(Cn1cncn1)(Cn1cncn1)c1ccc(Cl)cc1Cl | CI | 0 |
CC(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(Cl)cc1Cl | CI | 0 |
CN(C)C(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(Cl)cc1Cl | CI | 0 |
Cc1c(-c2nnc(-c3ccccc3)o2)c(=O)n(-c2ccccc2)n1C | CI | 0 |
COc1ccc(-c2nnc(-c3c(C)n(C)n(-c4ccccc4)c3=O)o2)cc1 | CI | 0 |
Cc1c(-c2nnc(-c3ccc(Cl)cc3)o2)c(=O)n(-c2ccccc2)n1C | CI | 0 |
CC(=O)c1cccc(N2COC(C)(C)c3nc4ccccc4n3C2)c1 | CI | 0 |
CC1(C)OCN(c2ccc(Cl)cc2)Cn2c1nc1ccccc12 | CI | 0 |
CC1(C)OCN(c2ccc(S(N)(=O)=O)cc2)Cn2c1nc1ccccc12 | CI | 0 |
CCN1C(=O)C(N=[N+]=[N-])(c2ccccc2)C(=O)c2ccccc21 | CI | 0 |
Cc1ccc2c(c1)NC(=O)C(N=[N+]=[N-])(c1ccccc1)C2=O | CI | 0 |
[N-]=[N+]=NC1(c2ccccc2)C(=O)Nc2ccccc2C1=O | CI | 0 |
Cc1ccc(C(=O)NCc2ccccc2)cc1N=NN(C)C | CI | 0 |
O=C(NCc1ccc(O)cc1O)c1ccccc1O | CI | 0 |
O=C(NCc1ccccc1O)c1ccc(O)cc1O | CI | 0 |
CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CCC3O | CI | 0 |
CCC(=O)OC1CCn2c1nc1c2C(=O)C(C)=C(N2CC2)C1=O | CI | 0 |
CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CCC3OC(=O)CCl | CI | 0 |
Cn1cc(N)cc1C(=O)Nc1cc(C(=O)Nc2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)n(C)c1.[KH] | CA | 1 |
Cn1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cc1C(=O)Nc1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.[NaH] | CM | 1 |
Cl.Cn1cc(N)cc1C(=O)Nc1cc(C(=O)Nc2cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)n(C)c1.[NaH] | CM | 1 |
COc1cc(-c2cccs2)sc1-c1cccs1 | CI | 0 |
CCCCCCCCCc1cc(-c2ccc(C=O)s2)sc1-c1ccc(C=O)s1 | CI | 0 |
Brc1ccc(-c2ccc(-c3ccc(Br)s3)s2)s1 | CI | 0 |
NC1=c2[nH]c(-c3ccccc3)nc2=NS(=O)(O)=N1 | CI | 0 |
NC1=c2[nH]c(-c3ccc(Cl)cc3)nc2=NS(=O)(O)=N1 | CI | 0 |
NC1=c2[nH]c(-c3ccc([N+](=O)[O-])cc3)nc2=NS(=O)(O)=N1 | CI | 0 |
N#CN=C(NCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 | CI | 0 |
CCCCN(Cc1ccccc1)C(=NC#N)N(Cc1ccccc1)Cc1ccccc1 | CI | 0 |
CN(Cc1ccccc1)C(=NC#N)N(Cc1ccccc1)Cc1ccccc1 | CI | 0 |
Cc1c(-c2coc(-c3ccccc3)n2)c(=O)n(-c2ccccc2)n1C | CI | 0 |
Cc1c(-c2coc(-c3ccc(Cl)cc3)n2)c(=O)n(-c2ccccc2)n1C | CI | 0 |
Cc1c(-c2coc(-c3ccc([N+](=O)[O-])cc3)n2)c(=O)n(-c2ccccc2)n1C | CI | 0 |
O=C1CSC(C(=Cc2ccccc2)c2nc3ccccc3[nH]2)=N1 | CI | 0 |
COc1ccc(C=C(C2=NC(=O)CS2)c2nc3ccccc3[nH]2)cc1 | CI | 0 |
O=C1CSC(C(=Cc2ccc(Cl)cc2)c2nc3ccccc3[nH]2)=N1 | CI | 0 |
C=C1C(=O)OC2C1C(OC(=O)C(C)=CC)C(OC(C)=O)C(C)(O)C1C(OC(C)=O)C=C(C)C21 | CI | 0 |
C=C(C)C(=O)OC1CC(COC(C)=O)C2CC=C(CO)C2C2OC(=O)C(=C)C12 | CI | 0 |
C=C(C)C(=O)OC1CC(COC(C)=O)C2CC=C(C)C2C2OC(=O)C(=C)C12 | CI | 0 |
CCOC(=O)C1(C#N)C(c2ccccc2)CC(O)(c2ccc(OC)cc2)C(C(=O)c2ccc(OC)cc2)C1c1ccccc1 | CI | 0 |
CCOC(=O)C1(C#N)C(c2ccccc2)CC(O)(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)C1c1ccccc1 | CI | 0 |
CCOC(=O)C1(C#N)C(c2ccccc2)CC(O)(c2ccc([N+](=O)[O-])cc2)C(C(=O)c2ccc([N+](=O)[O-])cc2)C1c1ccccc1 | CI | 0 |
O=C(O)CC[N+]1=CCC(c2ccccc2)(c2ccccc2)O1 | CI | 0 |
COC(=O)CC[N+]1=CCC(c2ccccc2)(c2ccccc2)O1 | CI | 0 |
C=CCOC(=O)CC[N+]1=CCC(c2ccccc2)(c2ccccc2)O1 | CI | 0 |
C=CCCCC1(C)CCNC1=S | CI | 0 |
CC#CCCCC1(C)CCNC1=S | CI | 0 |
COC(=O)C1CCC(=S)N1C(C)=O | CI | 0 |
O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1OC(=O)C=Cc1ccc(O)c(O)c1 | CI | 0 |
CC(=O)Oc1ccc(C=CC(=O)OC2CCCCC2OC(=O)C=Cc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O | CI | 0 |
O=C(C=Cc1ccc(O)c(O)c1)OC1CCCCC1OC(=O)C=Cc1ccc(O)c(O)c1 | CI | 0 |
CC(=O)Oc1ccc(-c2oc3c(C4C=C(C)CC(c5ccc(OC(C)=O)cc5OC(C)=O)C4C(=O)c4ccc(OC(C)=O)c(CC=C(C)C)c4O)c(OC(C)=O)cc(O)c3c(=O)c2CC=C(C)C)c(OC(C)=O)c1 | CI | 0 |
CC(=O)Oc1ccc(-c2oc3c(C4C=C(C)CC(c5ccc(OC(C)=O)cc5OC(C)=O)C4C(=O)c4ccc(OC(C)=O)c(CC=C(C)C)c4OC(C)=O)c(OC(C)=O)cc(O)c3c(=O)c2CC=C(C)C)c(OC(C)=O)c1 | CI | 0 |
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