smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC1(C)CC(=O)C2=C(C1)NC(=S)C(C#N)C2c1ccccc1 | CI | 0 |
CC(=O)c1c(C)nc(SSc2nc(C)c(C(C)=O)c(-c3ccc(Cl)cc3)c2C#N)c(C#N)c1-c1ccc(Cl)cc1 | CI | 0 |
C1COCCN1.CN(C)c1ccc(-c2c(C#N)c(N)nc(S)c2C#N)cc1 | CI | 0 |
NC1=C(c2nc(-c3cc4ccccc4oc3=O)cs2)C(c2ccco2)c2c(c3ccccc3oc2=O)O1 | CI | 0 |
NC1=C(c2nc(-c3ccccc3)cs2)C(c2ccco2)c2c(c3ccccc3oc2=O)O1 | CI | 0 |
NC1=C(c2nc(-c3ccccc3)cs2)C(c2ccc(Br)cc2)c2c(c3ccccc3oc2=O)O1 | CI | 0 |
NC(=S)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(Br)cc1 | CI | 0 |
CC1(C)CC(=O)C2=C(C1)OC(N)=C(c1nc(-c3ccccc3)cs1)C2c1ccc(Br)cc1 | CI | 0 |
N#Cc1c(N)nc([Se]CC(=O)c2ccc(Cl)cc2)c(C#N)c1-c1ccco1 | CI | 0 |
O=c1oc2ncccc2n1Cc1ccc([N+](=O)[O-])cc1 | CI | 0 |
Nc1ncc(CN2CCOCC2)c(-c2ccccc2O)n1 | CI | 0 |
COc1ccc(OC2OC(COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)C(O)C(O)C2O)cc1 | CI | 0 |
COc1ccc(OC2OC(CO)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1 | CI | 0 |
O=c1c2ccccc2c2c1c1c3ccccc3c(=O)c1c1c3ccccc3c(=O)c21 | CI | 0 |
Cc1cn(C2CCN(CC3COC(C)(C)O3)O2)c(=O)[nH]c1=O | CI | 0 |
O=C1CCSc2c(cnc3ccccc23)N1 | CI | 0 |
CCOC(=O)Oc1cc2ccsc2c2c1c1ccccc1n2C(=O)OCC | CI | 0 |
CCOC(=O)Oc1cc2c(ccn2C)c2c1c1ccccc1n2C(=O)OCC | CM | 1 |
CCOC(=O)OC(=Cc1ccc(OC)cc1)c1c(OC(=O)OCC)n(C(=O)OCC)c2ccccc12 | CI | 0 |
CCOC(=O)C1=CN(Cc2ccccc2)C2ON=C(c3ccc(Cl)cc3)C2C1 | CI | 0 |
Cc1ccc2nc(O)c(-c3cnc(O)nn3)c(O)c2c1 | CA | 1 |
C=C(C)C(=O)OC1CC(CO)=CCCC(=C)C(OC(C)=O)C2OC(=O)C(=C)C12 | CI | 0 |
C=C(C)C(=O)OC1CC2(CO)OC2CCC(COC(C)=O)=CC2OC(=O)C(=C)C21 | CI | 0 |
C=CC1(C)CC2(C=C(CO)C(O)O2)Oc2c1c(=O)oc1cccc(C)c21 | CI | 0 |
CC1CC(CC2(C)c3c(c4ccccc4oc3=O)OC2C)OC1=O | CI | 0 |
Cc1cccc2c1C13OC(C)C4(C)CC5OC(=O)C1(C)C5C43C(=O)O2 | CI | 0 |
CC1=CC(CC2(C)c3c(c4c(C)cccc4oc3=O)OC2C)OC1=O | CI | 0 |
CC1CC(=O)C2(C)C3(C)OC3CCC2(O)C12CC(c1ccoc1)OC2=O | CI | 0 |
c1cc2nnc1SCCCSc1ccc(nn1)SCCCS2 | CI | 0 |
c1cc2nnc1SCCCSc1ccc(nn1)SCCCSc1ccc(nn1)SCCCS2 | CI | 0 |
N#Cc1cc2c(cc1C#N)C(Nc1cccc(N)n1)=NC2=Nc1cccc(N)n1 | CI | 0 |
Cc1cc2c(O)c(c1)CN(Cc1ccccc1)Cc1cc(C)cc(c1O)CN(Cc1ccccc1)Cc1cc(C)cc(c1O)CN(Cc1ccccc1)C2 | CI | 0 |
CC(C)=CCc1ccc2[nH]c3c(c2c1)C(=O)C(=O)C(C)=C3C(O)C(C)O | CI | 0 |
[BrH+][Co-4]12([BrH+])([S+]=C(Nc3ccccc3)Nc3cccc[n+]31)[S+]=C(Nc1ccccc1)Nc1cccc[n+]12 | CI | 0 |
CCN(CC)C1=N[N+]2=C(C)c3cccc[n+]3[Ni-4]234([SH+]1)[SH+]C(N(CC)CC)=N[N+]3=C(C)c1cccc[n+]14 | CI | 0 |
CCC(C)[NH+]1c2cccc[n+]2[OH+][Cu-3]12[OH+][n+]1ccccc1[NH+]2C(C)CC | CI | 0 |
C#CCCOC1(OC)N=NC(C)(C)O1 | CI | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCCCCCCCCc3ccccc3)O2)c(=O)[nH]c1=O | CA | 1 |
c1csc(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)c1 | CI | 0 |
C1C2CC3CC1CC(c1nn4c(C56CC7CC(CC(C7)C5)C6)nnc4s1)(C2)C3 | CI | 0 |
c1csc(-c2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)c1 | CI | 0 |
S=c1[nH]nc(C23CC4CC(CC(C4)C2)C3)n1-c1ccc(Cl)cc1 | CI | 0 |
O=C(NNC(=S)NCc1ccccc1)C12CC3CC(CC(C3)C1)C2 | CI | 0 |
O=C(NNC(=S)NC1CCCCC1)C12CC3CC(CC(C3)C1)C2 | CI | 0 |
C=C(Cc1ccc(O)cc1)C(=C)Cc1ccc(O)cc1 | CI | 0 |
C=C(Cc1ccc2c(c1)OCO2)C(=C)Cc1ccc(O)cc1O | CI | 0 |
CC(NNC(=S)N1CCCCCC1)c1cccnn1 | CI | 0 |
CC(NNC(=S)N1CCCC1)c1cccnn1 | CI | 0 |
CC1(C)C2CC1C(CCCCCC1c3cc(-c4ccccn4)ncc3C3CC1C3(C)C)c1cc(-c3ccccn3)ncc12 | CI | 0 |
C[Sn](C)(Cl)CC(P(=O)(c1ccccc1)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1 | CI | 0 |
Cc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCN2C(=O)C(S(=O)(=O)c4ccccc4)=CCC32)cc1 | CI | 0 |
O=c1c2cccnc2cc(-c2ccccc2)n1CCO | CI | 0 |
CCOC(=O)Cc1[nH]c(C(=O)c2ccccc2)cc1C(=O)c1ccccc1 | CI | 0 |
Cn1c2ccccc2c2cc(N3CCCC3)c3c(c21)C(=O)N(c1ccccc1)C3=O | CI | 0 |
COc1ccc2[nH]cc(CN3CCC(CO)(c4ccccc4)CC3)c2c1 | CI | 0 |
NC(CC(O)(c1ccccc1)c1ccccc1)c1ccccc1S | CI | 0 |
CNC(=O)ON=C1N(C)CN(c2ccccc2)C12CCN(CCCC(=O)c1ccc(F)cc1)CC2.Cl | CI | 0 |
CC#CC(O)(C(=O)OC1C2CCN(CC2)C1C)C1=CCCC1 | CI | 0 |
Cl.O=C(OCCC1=C2CCN(CC2)C1)C(O)(c1ccccc1)C1CCCC1 | CI | 0 |
CC#CC(O)(C(=O)OC1CCN(C)CC1)c1ccccn1 | CI | 0 |
CC(C)C(O)(C(=O)OCC1=CC2CCN1CC2)c1ccccc1.Cl | CI | 0 |
CC(C)C(O)(C(=O)OC=C1CC2CCN1CC2)c1ccccc1.Cl | CI | 0 |
CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3cccs3)CC2)C1=O | CI | 0 |
C[N+]1(C)CN(c2ccccc2)C2(CCN(CCCC(=O)c3cccs3)CC2)C1=O.O=C([O-])C=CC(=O)O | CI | 0 |
CN1CN(c2ccccc2)C2(CCN(CCCC3(c4cccs4)OCCO3)CC2)C1=O.O=C(O)C=CC(=O)O | CI | 0 |
C=C(C)C(O)(C(=O)OC1CN2CCC1CC2)c1cccs1 | CI | 0 |
C=C(C)C#CC(O)(C(=O)OC1CCN(C)CC1)c1cccs1 | CI | 0 |
CN1CCC(OC(=O)C2(O)c3ccccc3Oc3ccccc32)CC1 | CI | 0 |
CN1CCC(OC(=O)C(O)(c2ccccc2)c2ccns2)CC1 | CI | 0 |
CC#CC(O)(C(=O)OC1CCC2CCC1N2C)C1CCCC1 | CI | 0 |
CN1CN(c2ccccc2)C2(CCN(CCCSc3ccccc3NC(=O)C=Cc3ccccc3)CC2)C1=O.Cl | CI | 0 |
Cl.NC1CC=C(COC(=O)C(O)(c2ccccc2)C2CC2)CC1 | CI | 0 |
CN1C(CC(O)c2ccccc2)CCCC1CC(O)(c1ccccc1)c1ccccc1.Cl | CI | 0 |
O=C(OC1CN2CCC1CC2)C(O)(C1=CCCC1)c1ccccc1 | CI | 0 |
CCOC(CCCN1CCC2(CC1)C(=O)N(C)CN2c1ccccc1)(OCC)c1ccc(F)cc1 | CI | 0 |
COC(=O)C1(OC(=O)Sc2ccccc2)CCN(C)CC1 | CI | 0 |
O=C1CC2(CCNCC2)C(=O)N1N1CCCC1 | CI | 0 |
CN1C(=O)N(C)C2(CCN(CCCCCCF)CC2)C1=O | CI | 0 |
O=C1CC2(CCNCC2)C(=O)N1N1CCOCC1 | CI | 0 |
O=C1CC2(CCNCC2)C(=O)N1N1CCCCC1 | CI | 0 |
CN(C)N1C(=O)CC2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O | CI | 0 |
O=C1CC2(CCN(Cc3ccccc3)CC2)C(=O)N1N1CCCCC1 | CI | 0 |
CN1CN(c2ccccc2)C2(CCN(CCCN(C)c3ccc(F)cc3)CC2)C1=O.Cl | CI | 0 |
CN1CN(c2ccccc2)C2(CCN(C3Nc4ccccc4O3)CC2)C1=O | CI | 0 |
CCN1CN(c2ccccc2)C2(CCN(CC(CC3OCCO3)c3ccc(F)cc3)CC2)C1=O.Cl | CI | 0 |
CC1N(C)C(=O)OC12CCN(CCCC(=O)c1ccc(F)cc1)CC2.Cl | CI | 0 |
CN1CN(c2ccccc2)C2(CCN(Cc3nc4ccccc4s3)CC2)C1=O | CI | 0 |
CP1CCC(O)(c2ccccc2)CC1 | CI | 0 |
O=C(OC1CN2CCC1CC2)N(c1ccccc1)c1ccccc1 | CI | 0 |
CN1C(=O)N(C)C2(CCN(CC(CC3OCCO3)c3ccc(F)cc3)CC2)C1=O | CI | 0 |
CC1(C)OC(=O)CC12CCN(Cc1ccccc1)CC2 | CI | 0 |
CCC1C(OC(=O)CC(O)(c2ccccc2)c2ccccc2)C2CCN1CC2 | CI | 0 |
Cl.O=C1CC2(CCN(CC3COc4ccccc4O3)CC2)C(=O)N1N1CCCCCC1 | CI | 0 |
OC1(c2ccccc2)CC2CCC(C1)N2CCCC1(c2ccc(F)cc2)OCCO1 | CI | 0 |
Cl.N#CC(=C1CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccccc1 | CI | 0 |
CC#CC(O)(C(=O)OC1CC2CCC(C1)N2C)C1CCCC1 | CI | 0 |
OC1(c2ccccc2)CC2CCC(C1)N2CCCC(O)(c1ccccc1)c1ccccc1 | CI | 0 |
OC1(c2ccccc2)CC2CCC(C1)N2CCc1ccccc1 | CI | 0 |
CCOC(=O)N1CCC2(CC1)CC(=O)N(Nc1ccccc1)C2=O | CI | 0 |
CC#CC(O)(C(=O)OC1CN2CCC1CC2)C1CC1 | CI | 0 |
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