smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
C=C(C)C12CC3C(=NO)C(C1)C(C)C(C3=NO)C2(C)O | 0 |
ON=C1C2CC3C(=NO)C1CC(c1ccccc1)(C2)C3=NO | 0 |
CC1C2CC3(c4ccccc4)CC(C2=NO)C(=NO)C1C3=CO | 0 |
ON=C1CCC2CC3(Cc4ccccc4)CC1C2(N1CCOCC1)CC3=NO | 0 |
ON=C1CC2(N3CCOCC3)CCC1(Cc1ccccc1)CC2 | 0 |
CC12CC3CCC(=NO)C(C1)C3(N1CCOCC1)CC2=NO | 0 |
CC(C)CNC(=O)CCc1cccc2c1oc1c(CCN)cccc12 | 0 |
Cc1cc(S(=O)(=O)Nc2nc(Nc3ccccc3)n[nH]2)c(SCC(=O)O)cc1Cl | 0 |
Cc1ccc(Nc2n[nH]c(NS(=O)(=O)c3cc(C)c(Cl)cc3S)n2)cc1 | 1 |
Cc1cc(S(=O)(=O)Nc2nc(Nc3ccc(Cl)cc3)n[nH]2)c(S)cc1Cl | 0 |
COc1ccc(Nc2n[nH]c(NS(=O)(=O)c3cc(C)c(Cl)cc3S)n2)cc1 | 1 |
COc1cccc(Nc2n[nH]c(NS(=O)(=O)c3cc(C)c(Cl)cc3S)n2)c1 | 1 |
COc1cc(Nc2n[nH]c(NS(=O)(=O)c3cc(C)c(Cl)cc3S)n2)cc(OC)c1OC | 1 |
Cc1cc(S(=O)(=O)Nc2nc(Nc3ccc4ccccc4c3)n[nH]2)c(S)cc1Cl | 0 |
CC(=O)Oc1cc(S(=O)(=O)Nc2nc(=N)[nH][nH]2)c(S)cc1Cl | 0 |
CC(=O)Oc1cc(S(=O)(=O)Nc2nc(Nc3ccc(C)cc3)n[nH]2)c(S)cc1Cl | 1 |
Cc1ccc(Nc2n[nH]c(NS(=O)(=O)c3cc(C(=O)Nc4ccc(Cl)cc4)c(Cl)cc3S)n2)cc1 | 0 |
COC(=O)c1ccc(S)c(S(=O)(=O)Nc2nc(=N)[nH][nH]2)c1 | 0 |
Cc1cc(S(=O)(=O)Nc2nc(Nc3ccccc3)n[nH]2)c(SSc2cc(Cl)c(C)cc2S(=O)(=O)Nc2nc(Nc3ccccc3)n[nH]2)cc1Cl | 1 |
Cc1cc(S(=O)(=O)Nc2nnc3ccccn23)c(S)cc1Cl | 1 |
CC1(C)OCC(O)C(C#N)CO1 | 0 |
C=C(C)C1CCC(C)(O)C(C#N)C1 | 0 |
CC(C)(C)OCC(O)CC#N | 0 |
N#CCC(O)COc1ccccc1 | 0 |
CC1(C)OCC(O)C(Br)CO1 | 0 |
CC(=O)C(=C(I)I)c1ccccc1 | 0 |
CS(=O)(=O)O.O=[N+]([O-])c1cccc2nc3ccccc3c(NCCC[N+]3([O-])CCOCC3)c12 | 0 |
CS(=O)(=O)O.O=[N+]([O-])c1cccc2nc3ccccc3c(NCCCN3CCOCC3)c12 | 0 |
O=[N+]([O-])c1ncc(N(CCO)CCO)s1 | 0 |
O=[N+]([O-])c1cnc(N(CCO)CCO)s1 | 0 |
CC(N)C(O)CC=CCC(O)C=CC=CCC=CCC=CCC=CCCCCCCC(O)C(C)N | 0 |
CC(N)C(O)CC=CCC=CCC=CCC=CCC=CCC=CCCCCCCC(O)C(C)N | 0 |
CN(C)c1cccc2c(S(=O)(=O)NCCN)cccc12 | 0 |
CN(C)c1cccc2c(S(=O)(=O)NCCCNCCN)cccc12 | 0 |
CN(C)c1cccc2c([SH](=O)=O)cccc12.[NaH] | 0 |
O=C(O)C(=O)Cc1ccc(O)cc1 | 0 |
c1ccc(NN=C2CC(c3ccccc3)Oc3ccccc32)cc1 | 0 |
NN=C1CC(c2ccccc2)Oc2ccccc21 | 0 |
ON=C1CC(c2ccccc2)Oc2ccccc21 | 0 |
CC(=O)NN=C(C=Cc1ccccc1)c1ccccc1OC(C)=O | 0 |
CC(=O)N(N=C1CC(c2ccccc2)Oc2ccccc21)C(C)=O | 0 |
O=C(C=Cc1ccc(O)cc1)c1ccc2c(c1)OCO2 | 0 |
COc1cc(C=CC(=O)c2ccc(O)c(OC)c2)ccc1O | 0 |
CC(C)(C)C(=O)Oc1ccc(C=CC(=O)c2ccc(OC(=O)C(C)(C)C)cc2)cc1 | 0 |
O=C1C(=Cc2ccc(O)cc2)CCC1=Cc1ccc(O)cc1 | 0 |
O=C1C(=Cc2ccc(O)c(O)c2)CCC1=Cc1ccc(O)c(O)c1 | 0 |
CC1CC(=Cc2ccc(O)c(O)c2)C(=O)C(=Cc2ccc(O)c(O)c2)C1 | 0 |
CC1CC(=Cc2ccc(OC(=O)C(C)(C)C)cc2)C(=O)C(=Cc2ccc(OC(=O)C(C)(C)C)cc2)C1 | 0 |
CO.COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1 | 0 |
CC(=O)O.Cc1c(CNc2ccc(Cl)c(Cl)c2Cl)cnc2nc(N)nc(N)c12 | 0 |
C=CC1C(CO)=CCC2C1CCC1C(C)(C)C(=O)CCC21C | 0 |
C=CC1(C)CC2CCC3(C)C(C)=CC(=O)CC3C2(C)CC1O | 0 |
CC(CCC1(C)C(=O)CCC2OC21C)C1CC(c2ccoc2)OC1=O | 0 |
CC1CCC2(C)C3(C)CCC2(OC3=O)C12CC(c1ccoc1)OC2=O | 0 |
CC(=O)OCc1cccc(O)c1C(=O)CCC=C(C)C | 0 |
Cc1cccc2oc3c(c(=O)c12)CC(O)C(C)(C)O3 | 0 |
COc1cc(CCCOC(=O)C=Cc2ccc(O)c(O)c2)cc(O)c1O | 0 |
C=C(COC(=O)C(C)C)C1Oc2ccc(C(C)=O)cc2C1OC(=O)C(C)C | 0 |
C=C(CO)C1Oc2ccc(C(C)=O)cc2C1O | 0 |
CC(=O)OCC1=C2C(OC(=O)C(C)C)CC3(COC(C)=O)OC3C=CC3(C)OC3C2OC1=O | 0 |
C=C1C(=O)OC2C1C(OC(=O)C(C)(O)C(C)OC(C)=O)C=C(C)C1CC(OC(C)=O)C(=C)C12 | 0 |
C=C1C(=O)OC2C1C(OC(=O)C(C)(OC(C)=O)C(C)OC(C)=O)C=C(C)C1CC(OC(C)=O)C(=C)C12 | 0 |
C=CC1(C)CC(=O)C(C(C)C=O)C12C(=O)Oc1cccc(C)c1C2=O | 0 |
CC(=O)OC1C(OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C | 1 |
CC1(C)Oc2ccc3ccc(=O)oc3c2C(OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)C1OC(=O)C12CCC(C)(C(=O)O1)C2(C)C | 1 |
COc1ccc(C=C2C=Cc3ccccc32)cc1OC | 0 |
OCC1CC2Cc3ccccc3N2N1 | 0 |
NC(=O)NN=C1c2ccccc2-n2nccc21 | 0 |
Cc1nc(NC(C)(CO)CO)nc2c1C(=O)Nc1ccccc1N2 | 0 |
Cc1nc(N(CCO)CCO)nc2c1C(=O)Nc1ccccc1N2 | 0 |
CC(C)(C)C1=C(Br)C(O)(C(C)(C)C)OP1(=O)c1ccccc1 | 0 |
O=C1Nc2ccccc2Cn2c1cc1oc(-c3ccccc3)cc12 | 0 |
COc1ccc2c(c1)CCCN1CCc3ccccc3C21.Cl | 0 |
COc1cc2c(cc1OC)C1c3ccccc3CCN1CC2 | 0 |
COc1cc2c(cc1OC)C1CCc3ccccc3CN1CC2 | 0 |
COc1cc2c(cc1OC)C1Cc3ccccc3CN1CCC2 | 0 |
COc1cc2c(cc1OC)C1C3CCCCC3CCN1CC2.Cl | 0 |
Cc1cc2occ(S(=O)(=O)NC(=O)Nc3ccc(Cl)cc3)c(=O)c2c(=O)o1 | 0 |
Cn1cc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cc2)c2ccccc21 | 0 |
Cc1cc2oc(C)c(S(=O)(=O)NC(=O)Nc3ccc(Cl)cc3)c(=O)c2c(=O)o1 | 0 |
CC(C)(C)OC(=O)NC=C1C(=O)Oc2ccccc2C1=O | 0 |
O=C(NC=C1C(=O)Oc2ccccc2C1=O)Oc1ccccc1 | 0 |
CC(C)(C)OC(=O)N1Cc2cc(O)ccc2CC1C(=O)O | 0 |
CCOP(=O)(OCC)C1(O)CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | 0 |
NCC#CCNCCCN1CC1 | 0 |
CCCCCCC1CC(=O)C2CCCCC23CC(Cl)CN13.CCCCCCC1CC(=O)C2CCCCC23CCC(CCl)N13 | 0 |
COC1=CC(c2ccc(Br)[nH]2)=NC1=CNCC(C)C | 0 |
CCOC(=O)C(CC(C)=Cc1ccccc1)C(=O)OCC | 0 |
COC(=O)C(CO)NC(=O)CCC(C)=Cc1ccccc1 | 0 |
COC(=O)C1COC(CCC(C)=Cc2ccccc2)=N1 | 0 |
COC(=O)c1coc(CCC(C)=Cc2ccccc2)n1 | 0 |
CCCC(=O)C(C)=C(OC)OC | 0 |
Cc1ccc2nc(C=Nc3ccc(Cl)cc3)cc(C)c2c1 | 0 |
Cc1ccc2nc(C=Nc3ccccc3Cl)cc(C)c2c1 | 0 |
Cc1ccnn1CCc1ccc(Cl)cc1Cl.Cl | 0 |
COc1ccc(CCn2nccc2C)cc1.Cl | 0 |
COc1ccc(CCn2ccc(C)n2)c(OC)c1.Cl | 0 |
N=C(N)NCCS(=O)(=O)O | 0 |
NC(=S)NN=C1c2ccccc2CCC1CCC1(O)CCc2ccccc2C1=O | 0 |
Cl.O=C1C(CN2CCCC2)CCC1CN1CCCC1 | 0 |
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