smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1ccc(NC(S)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccc(C(C)C)cc2)cc1 | CI | 0 |
COc1cccc(NC(S)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccc(C(C)C)cc2)c1 | CI | 0 |
COc1cccc(NC(S)=C(C(=O)c2ccc(C)cc2)[n+]2ccccc2)c1 | CI | 0 |
CC(C)c1cc[n+](C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(S)Nc2cccc(Cl)c2)cc1 | CI | 0 |
Cc1ccc(C(=O)C(=C(S)Nc2ccccc2)[n+]2ccccc2)cc1 | CI | 0 |
Cc1ccc(C(=O)C(=C(S)Nc2cccc(C(F)(F)F)c2)[n+]2ccccc2)cc1 | CI | 0 |
Cc1ccc(C(=O)C(=C(S)Nc2cccc(Cl)c2)[n+]2ccccc2)cc1 | CI | 0 |
Cc1ccc(NC(S)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccc(C(C)C)cc2)c(C)c1 | CI | 0 |
Cc1ccc(NC(S)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccccc2)c(C)c1 | CI | 0 |
COc1cccc(NC(S)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccccc2)c1 | CI | 0 |
COc1cc2c(ccc3c4cc(OC)c(OC)cc4c[n+](C)c23)cc1O | CI | 0 |
COc1cc2ccc3c4cc(OC)c(OC)cc4c[n+](C)c3c2cc1O | CI | 0 |
CCOc1cc2c(cc1OC)c[n+](C)c1c3cc(OC)c(OC)cc3ccc21.[ClH2+] | CI | 0 |
COc1cc2ccc3c4cc(OC)c(OC(C)C)cc4c[n+](C)c3c2cc1OC.[Cl-] | CI | 0 |
COc1cc2c[n+](C)c3c4cc(OC)c(OC(C)C)cc4ccc3c2cc1OC.[Cl-] | CI | 0 |
COc1ccc2c[n+](C)c3c4cc(OC)c(OC)cc4ccc3c2c1.CS(=O)(O)=[OH+] | CI | 0 |
COc1ccc2c(c1)c[n+](C)c1c3cc(OC)c(OC)cc3ccc21.CS(=O)(O)=[OH+] | CI | 0 |
COC[n+]1cc2cc(OC)c(OC)cc2c2ccc3cc(OC)c(OC)cc3c21.[Cl-] | CI | 0 |
CCOc1cc2c[n+](C)c3c4cc(OC)c(OC)cc4ccc3c2cc1OC.[Cl-] | CI | 0 |
COc1cc2ccc3c4c(OC)cc(OC)c(OC)c4c([O-])[n+](C)c3c2cc1OC | CI | 0 |
COc1ccc2c(c1)c[n+](C)c1c3cc(OC)c(OC)cc3ccc21.[I-] | CI | 0 |
COc1ccc2c(c1)c[n+](C)c1c3cc(OC)c(OC)cc3ccc21.[Cl-] | CI | 0 |
C=C(C)C(C)(C)n1[nH]c(=O)n(-c2ccccc2)c1=O | CI | 0 |
O=C(n1c(=O)n(-c2ccc(Cl)cc2)c(=O)n1C(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl | CI | 0 |
CC(=O)n1[nH]c(=O)n(-c2ccc(Cl)cc2)c1=O | CI | 0 |
CC(=O)n1[nH]c(=O)n(-c2ccccc2)c1=O | CI | 0 |
CCCC(=O)n1[nH]c(=O)n(-c2ccc(Cl)cc2)c1=O | CI | 0 |
CCCCCC(=O)n1[nH]c(=O)n(-c2ccc(OC)cc2)c1=O | CI | 0 |
O=C(n1[nH]c(=O)n(-c2ccc([N+](=O)[O-])cc2)c1=O)C(Cl)(Cl)Cl | CI | 0 |
CCOC(=O)n1[nH]c(=O)n(-c2ccccc2)c1=O | CI | 0 |
CCC(=O)n1c(=O)n(-c2ccc([N+](=O)[O-])cc2)c(=O)n1C(=O)CC | CI | 0 |
O=C(n1c(=O)n(-c2ccc([N+](=O)[O-])cc2)c(=O)n1C(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl | CI | 0 |
COc1ccc(-n2c(=O)[nH]n(C(C)=O)c2=O)cc1 | CI | 0 |
COC(=O)n1c(=O)n(-c2ccccc2)c(=O)n1C(=O)OC | CI | 0 |
CC(=O)OC1CCC2(C)C(C)C(C)CCC2(O)C1O | CI | 0 |
CC(C)(C)COC(=O)NC1CCC2CCCCC2C1 | CI | 0 |
CC(C)(O)C1CCC2(C)CCCC(O)C2C1 | CI | 0 |
CC12CCCC(O)C1CC(CO)CC2 | CI | 0 |
CC12CCCCC1(O)CC(C(=O)O)CC2 | CI | 0 |
CC(C)(O)C1CCC2(C)CCCC(O)C2(O)C1 | CI | 0 |
C=C(C)C1CCC2(C)C(O)CCC(C)C2C1 | CI | 0 |
CC12CCCC(OC=O)C1(O)CC(C(=O)O)CC2 | CI | 0 |
CC12CCCC(Cl)C1(O)CC(C(=O)O)CC2 | CI | 0 |
O=C(O)C12CCCCC1CCCC2 | CI | 0 |
CCCCCCC1CCC2C(CCC(O)C2CO)C1 | CI | 0 |
C=C(C(=O)O)C1CCC2(C)CCCC(C)(O)C2C1 | CI | 0 |
CCC1(C)CC(=O)NC1=O | CI | 0 |
CCOC(=O)C(=C(C)N)C1CC(=O)NC1=O | CI | 0 |
C[Si](C)(C)C(Br)=CCCN1C(=O)CCC1=O | CI | 0 |
C=CCCCN1C(=O)CCC1=O | CI | 0 |
C#CCNC(=O)ON1C(=O)CCC1=O | CI | 0 |
C=CCNC(=O)ON1C(=O)CCC1=O | CI | 0 |
C=CCN(N=O)C(=O)ON1C(=O)CCC1=O | CI | 0 |
C#CCN(N=O)C(=O)ON1C(=O)CCC1=O | CI | 0 |
CN(N=O)C(=O)ON1C(=O)CCC1=O | CI | 0 |
CC1(SCC(N)C(=O)O)CC(=O)NC1=O | CI | 0 |
CC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)NCC(=O)ON1C(=O)CCC1=O | CI | 0 |
CS(=O)(=O)CCOC(=O)ON1C(=O)CCC1=O | CI | 0 |
c1ccc2nc3c(nc2c1)[nH]c1ccccc13 | CI | 0 |
Clc1cc(Cl)c2c(c1)[nH]c1nc3ccccc3nc12 | CI | 0 |
Cc1cc2nc3[nH]c4ccccc4c3nc2cc1C | CI | 0 |
Cc1ccc2[nH]c3nc4cc(C)c(C)cc4nc3c2c1 | CI | 0 |
Cn1c2ccccc2c2nc3ccccc3nc21 | CI | 0 |
Clc1cc2nc3[nH]c4ccccc4c3nc2cc1Cl | CI | 0 |
Cc1cc2nc3c4ccccc4n(C)c3nc2cc1C | CI | 0 |
O=[N+]([O-])c1cc(Br)cc2c1[nH]c1nc3ccc(C(F)(F)F)cc3nc12 | CI | 0 |
CC(=O)n1c2ccc(Br)cc2c2nc3ccccc3nc21 | CI | 0 |
CCOC(=O)Cn1c2ccc(Br)cc2c2nc3ccccc3nc21 | CI | 0 |
CCCCNC(=O)Cn1c2ccc(Br)cc2c2nc3ccccc3nc21 | CI | 0 |
NNC(=O)Cn1c2ccc(Br)cc2c2nc3ccccc3nc21 | CI | 0 |
Nc1ccc(C(=O)Oc2ccccc2)c(O)c1 | CI | 0 |
O=C(Oc1ccccc1C(=O)O)c1ccccc1O | CI | 0 |
O=C(Oc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1 | CI | 0 |
CCCCCc1cc(OC(=O)c2c(O)cc(OC)cc2CCCCC)cc(O)c1C(=O)O | CI | 0 |
CCCc1cc(OC(=O)c2c(O)cc(OC)cc2CCC)cc(O)c1C(=O)O | CI | 0 |
CCCCCCCc1cc(OC(=O)c2c(C)cc(OC)cc2O)cc(O)c1C(=O)O | CI | 0 |
Cc1ccc(C(=O)Oc2ccccc2)cc1N=NN(C)C | CI | 0 |
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c(C)c1O | CI | 0 |
COCOc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)OC)c(OCOC)c2C)c(OCOC)c1C=O | CI | 0 |
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=NO)c2O)c(C)c1O | CI | 0 |
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c1C | CI | 0 |
COCOc1cc(OCOC)cc(C(=O)Oc2ccccc2)c1 | CI | 0 |
COc1cccc(C2(C#N)CCN(C)CC2)c1 | CI | 0 |
COc1cc(OC)cc(C2(C#N)CCN(C)CC2)c1 | CI | 0 |
CCOC(=O)C1(c2ccc(O)c(O)c2)CCN(C)CC1 | CI | 0 |
COc1cc(C2(C#N)CCN(C)CC2)cc(OC)c1OC | CI | 0 |
CCC(=O)C1(c2cccc(OC)c2)CCN(C)CC1 | CI | 0 |
COc1cc(OC)cc(C2(C(=O)O)CCN(C)CC2)c1 | CI | 0 |
N#CC1(c2ccccc2)CCNCC1 | CI | 0 |
N=C(N)NN=Cc1ccc(C2CCNCC2)cc1 | CI | 0 |
C=CCN1CCC(C(=O)CC)(c2ccccc2)CC1 | CI | 0 |
CN1CCC(c2ccccc2)C(O)C1 | CI | 0 |
CCC(=O)C1(c2ccccc2)CCN(C)CC1 | CI | 0 |
CCOC(=O)OC1(c2ccccc2)CCN(C)CC1 | CI | 0 |
COc1cc(C=C2C(=O)N(c3cccc(Cl)c3)C(c3ccccc3)S2(=O)=O)cc(OC)c1OC | CI | 0 |
COc1cc(C=C2C(=O)N(c3ccccc3)C(c3ccccc3)S2(=O)=O)cc(OC)c1OC | CI | 0 |
COc1cc(C=C2C(=O)N(c3ccccc3Cl)C(c3ccccc3)S2(=O)=O)cc(OC)c1OC | CI | 0 |
COc1cc(C=C2C(=O)N(c3ccc(Cl)cc3)C(c3ccccc3)S2(=O)=O)cc(OC)c1OC | CI | 0 |
COc1cc(C=C2C(=O)N(c3cccc([N+](=O)[O-])c3)C(c3ccccc3)S2(=O)=O)cc(OC)c1OC | CI | 0 |
COc1ccccc1N1C(=O)C(=Cc2cc(OC)c(OC)c(OC)c2)S(=O)(=O)C1c1ccccc1 | CI | 0 |
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