smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1
| 0 |
CCOC(=O)C1C(=O)CC2c3nc4ccccc4cc3CN2C1=O
| 0 |
CCCC(C)(COC(N)=O)COC(=O)NC1CC1
| 0 |
CC(=O)CC(OC(C)=O)C1=CCC2C(CC1C)OC(=O)C2C
| 0 |
C=C1C(=O)OC2CC(C)C(C=CC(C)=O)=CCC12
| 0 |
C=C1C(=O)OC2CC(C)C(C(CC(C)=O)OC(C)=O)=CCC12
| 0 |
C=C1C(=O)OC2CC(C)C3CC(O)OC(OCC)C3(C)CC12
| 0 |
O=C1NCCN1c1ncc([N+](=O)[O-])s1
| 0 |
COC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C
| 0 |
CC(C)CC(NC(=O)C(CO)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NN
| 0 |
COc1ccc(C=C(C#N)c2ccc(Cl)cc2)cc1OC
| 0 |
CSc1s[s+]c(SC)c1-c1ccccc1
| 1 |
CCOc1ccc(N=c2ssc(SC)c2-c2ccccc2)cc1
| 0 |
CN1C2c3ccccc3C3C4c5ccccc5C(C31)C(C2[N+](=O)[O-])N4C
| 0 |
CCOC(=O)C(Cc1cc(=O)n(C)c2ccccc12)=NNc1ccccc1
| 0 |
CCOC(=O)C(Cc1cc(=O)n(C)c2ccccc12)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
| 0 |
CCOC(=O)C(O)=Cc1cc(=O)n(C)c2ccccc12
| 0 |
COc1cc2ccc(C(=O)O)cc2cc1OC
| 0 |
O=S(=O)(F)c1cc(Cl)ccc1C[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
CC1=C(C)CC2(CC1)C(=O)NC(=O)NC2=O
| 0 |
CC1OC2CC(=O)OC2C2=C1C(=O)c1c(O)cccc1C2=O
| 0 |
O=[N+]([O-])c1ccc(N=Nc2ccc(N=C=S)cc2)cc1
| 0 |
Cc1nc2c(N)ncnc2o1
| 0 |
Nc1ncnc2oc(-c3ccccc3)nc12
| 0 |
c1ccc(-c2nc3c(N4CCOCC4)ncnc3o2)cc1
| 0 |
O=C(Nc1ccccc1)C(c1ccccc1)N(Nc1ccccc1)c1ccccc1
| 0 |
O=C(Nc1ccccc1)C(c1ccccc1)N(Nc1ccccc1Cl)c1ccccc1Cl
| 0 |
c1ccc(C2(c3ccccc3)OCCO2)cc1
| 0 |
NC(=O)C(NN=C(c1ccccc1)c1ccccc1)c1ccccc1
| 0 |
NC(=O)C(NN=C(C(=O)c1ccccc1)c1ccccc1)c1ccccc1
| 0 |
NC(=O)C(NN=C1c2ccccc2-c2ccccc21)(c1ccccc1)c1ccccc1
| 0 |
O=S(=O)(F)c1ccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c(Cl)c1
| 0 |
Cc1cc(O)oc(=O)c1
| 0 |
CCOC(=O)C1(C(=O)OCC)COC(=O)C1CN1Cc2cc3ccccc3nc2C1
| 0 |
CC(=O)OCC1C(=O)OCC1C(=O)N1Cc2cc3ccccc3nc2C1
| 0 |
c1cc2ccc3ccc[n+]4c3c2[n+](c1)CCC4
| 0 |
O=C1CC(=O)Nc2ccccc2N1
| 0 |
O=C1N=NC(=O)c2ccccc21
| 0 |
O=C1NCCCCCCCCNC(=O)c2cccc1c2
| 0 |
CC1C(=O)CC2C3(C)CCC2(C(C)C(=O)O)C(=O)C13
| 0 |
CS1(=O)=CC(=O)CC(c2ccccc2)C1
| 0 |
CCC[n+]1nc(Nc2ccccc2[N+](=O)[O-])c2ccccc2n1
| 0 |
O=c1c2ccccc2n2nnc3cccc1c32
| 0 |
NCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(O)C2O)C(N)C(O)C1O
| 0 |
CCS(=O)(=O)O.CN(C)C(=O)c1cccc(COc2ccc(N3C(=N)NC(=N)NC3(C)C)cc2Cl)c1
| 0 |
N=C1NC2OC(CO)C(O)C2O1
| 0 |
Nc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)n1
| 0 |
CC(=O)c1c(O)cc(C)oc1=O
| 0 |
Cc1ccc(C(=O)C=C2SSC(=CC(=O)c3ccc(C)cc3)S2)cc1
| 0 |
CC(=O)C1=C(O)C(c2ccccc2)c2ccccc21
| 0 |
CC(=O)OC12CCCC(=O)C1C1CCC=CCCC12
| 0 |
O=C(O)C(SSC(C(=O)O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
CC1(C)OC(=O)C2C3C=CC(C2C(=O)O)C31
| 0 |
O=C(C(=C1SSC(=C(C(=O)c2ccccc2)c2ccccc2)S1)c1ccccc1)c1ccccc1
| 0 |
N=C1NCC(c2ccc(Cl)cc2)O1
| 0 |
N=C(N)N1CCc2ccccc2C1.O=S(=O)(O)O
| 0 |
O=S(=O)(O)SCCCNCCCNCCCSS(=O)(=O)O
| 0 |
CCCC(O)S(=O)(=O)O
| 0 |
CN1c2c(O)nc(N)nc2NCC1CCNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
| 0 |
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)sn1
| 0 |
CCN(CC)CCCNc1nnc2c(=O)n(C)c(=O)n(C)c2n1
| 0 |
CCOC(=O)n1[nH][nH]c2c(c(=O)n(C)c(=O)n2C)n1C(=O)OCC
| 0 |
O=S(=O)(Cc1ccccc1)CS(=O)(=O)Cc1ccccc1
| 0 |
O=C(O)C1=CCCc2ccc3ccccc3c21
| 0 |
CN(CCSSCCN(C)C(N)=S)C(N)=S
| 0 |
Clc1ccc2nsnc2c1
| 0 |
CN(C)N=Nc1cccc(C(N)=O)c1
| 0 |
Cc1cn(C2CC(F)C(CO)O2)c(=O)[nH]c1=O
| 1 |
COC(OC(CO)C(O)S(=O)(=O)O)C(O)S(=O)(=O)O
| 0 |
COC12CCCC1S(=O)(=O)C2
| 0 |
O=S1(=O)CC2(N3CCCCC3)CCCCC21
| 0 |
Cc1ccccc1N1OS(=O)(=O)CC1(C#N)c1ccccc1
| 0 |
O=S1(=O)CC(c2ccccc2)(c2ccccc2)Nc2ccccc21
| 0 |
CC(C)[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
CC1(C)C(=O)C(C)(C)C1O
| 0 |
Cc1nnnn1C12CC3CC(CC(C3)C1)C2
| 0 |
O=c1ccc2c(ccc3ncccc32)o1
| 0 |
c1ccc([PH](Cc2nc3ccccc3[nH]2)(c2ccccc2)c2ccccc2)cc1
| 0 |
COc1ccc(C(C(N)=O)N2CCCCC2)cc1
| 0 |
COC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)OCc1ccccc1
| 0 |
O=C1Nc2ccccc2Oc2ccccc21
| 1 |
Cc1ccc(S(=O)(=O)SCC(=O)c2ccc([N+](=O)[O-])cc2)cc1
| 0 |
COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C1=O
| 0 |
c1ccc([PH](Cc2ccc3c(c2)OCO3)(c2ccccc2)c2ccccc2)cc1
| 0 |
CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
| 0 |
CN(CCSSCCN(C)N=Cc1ccccc1)N=Cc1ccccc1
| 0 |
N=C(CSS(=O)(=O)O)NCCSS(=O)(=O)O
| 0 |
O=S1(=O)c2ccc(cc2)N=CC=Nc2ccc1cc2
| 0 |
O=S1(=O)CC2(N3CCOCC3)CCCC21
| 0 |
CC1(Br)OC(=O)C(C)(Br)OC1=O
| 0 |
O=C1OC(Cl)(C(Cl)(Cl)Cl)C(=O)OC1(Cl)C(Cl)(Cl)Cl
| 0 |
O=S(=O)(O)SCCCNCCCCCCCCNCCCSS(=O)(=O)O
| 0 |
O=S(=O)(O)SCCCNCCCCCCNCCCSS(=O)(=O)O
| 0 |
CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2
| 0 |
COC1C(=O)CCC2(CO2)C1(O)C1(C)OC1CC=C(C)C
| 0 |
COC1C(=O)CCC2(CO2)C1(O)C1(C)OC1CCC(C)C
| 0 |
Cc1nc2ccccc2cc1C[N+]12CN3CN(CN(C3)C1)C2
| 0 |
c1ccc2c(c1)C1=NCCN1c1ccccc1-2
| 0 |
COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4
| 0 |
COC(=O)C(O)C(O)(CCC(C)C)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4
| 0 |
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