smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COc1c(O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1C(NC=O)CC2 | 0 |
O=C(O)c1c[nH]c2c([N+](=O)[O-])cccc2c1=O | 0 |
CCN(CCCl)CCNc1c2ccccc2nc2ccc(OC)cc12.Cl | 0 |
COc1ccc2nc3ccccc3c(NCCN(C)CCCl)c2c1.Cl | 0 |
COc1cc2c(Cc3cc(OCc4ccccc4)ccc3N)nccc2c(OC)c1OC | 0 |
COc1cc2c3c(c1OC)-c1ccccc1C(C(O)c1ccccc1)C3N(C)CC2.Cl | 0 |
CCC1CC(=O)c2c(cc3c(c2O)C(=O)c2ccccc2C3=O)C1(C#N)C(=O)OC(C)(C)C | 0 |
CC(=O)OC1(C(C)=O)CC2(c3ccccc3)OC1(c1ccccc1)c1ccccc12 | 0 |
COC1C2c3ccccc3C(C#N)(Cc3ccc4c(c32)OCO4)N1C(=O)c1ccccc1 | 0 |
COC1C2c3cc4c(cc3CC(C#N)(c3ccccc32)N1C(=O)c1ccccc1)OCO4 | 0 |
COc1cc2c(cc1OC)C(C#N)N(C(=O)c1ccccc1)C=C2OC(=O)c1ccccc1 | 0 |
OCc1c(-c2cccc3ccccc23)sc(-c2cccc3ccccc23)c1CO | 0 |
COc1cc2c(cc1OC)C1c3ccccc3C(C#N)(C2)N(C(=O)c2ccccc2)C1O | 0 |
COc1cc2c(cc1OC)C(C#N)(Cc1ccccc1)N(C(=O)c1ccccc1)C=C2 | 0 |
COc1cc2c(-c3onc4ccc(OCc5ccccc5)cc34)nccc2c(OC)c1OC | 0 |
O=C1c2c(oc3c2C(=O)c2cccc4cccc-3c24)-c2cccc3cccc1c23 | 0 |
O=C(O)c1c(-c2cccc3ccccc23)sc(-c2cccc3ccccc23)c1C(=O)O | 0 |
N#CC(C#N)=c1ccc(=C2N3CCCC3CN2C23CC4CC(CC(C4)C2)C3)cc1 | 0 |
COC(=O)C=C(C(=O)OC)c1c2c3c(cc(OC)c(OC)c3c3ccccc13)CCN2C | 0 |
COc1ccc(-c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
COc1ccc2c(CN3CCCCC3CO)cc3cc(OC)c(OC)cc3c2c1 | 0 |
Cc1ccc2ccc(-c3ccccc3)c3c2c1C(=O)c1ccccc1C3=O | 0 |
N#CC12Cc3cc4c(cc3-c3cccc(c31)CCN2C(=O)c1ccccc1)OCO4 | 0 |
N#CC12Cc3ccc4c(c3-c3cccc(c31)CCN2C(=O)c1ccccc1)OCO4 | 0 |
COc1cccc(-c2nccc3c(OCc4ccccc4)c(OC)c(OC)cc23)c1 | 0 |
Nc1c2ncn(C3OC(CO)CC3F)c2nc[n+]1[O-] | 0 |
Nc1nc(N)c2nc(-c3ccco3)cnc2n1 | 0 |
O=C1CC(c2c[nH]c3ccccc23)C(=O)N1c1ccccc1 | 0 |
Cc1[nH]c2ccccc2c1C1CC(=O)NC1=O | 0 |
O=C1CC(c2c(-c3ccccc3)[nH]c3ccccc23)C(=O)N1c1ccccc1 | 0 |
O=C1CC(c2c(-c3ccccc3)[nH]c3ccccc23)C(=O)N1 | 0 |
O=C1CC(c2c[nH]c3ccccc23)C(=O)N1 | 0 |
O=C1CC(c2n[nH]c3ccccc23)C(=O)N1c1ccccc1 | 0 |
O=C1C2C3C=C4c5ccccc5N(c5ccccc5)C4(C2C(=O)N1c1ccccc1)C1C(=O)N(c2ccccc2)C(=O)C31 | 0 |
O=Cc1cn(C(=O)c2ccccc2)c2ccccc12 | 0 |
CCCC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 | 0 |
Cc1c(CCC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)c2ccccc2n1C | 0 |
CCN(N=O)C1C2(CCCC2)NC(=O)C12CCCC2 | 0 |
CC(=O)OC12CCCCC1C1(CCCC1)NC2=O | 0 |
O=Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12 | 0 |
COC(=O)C(c1n[nH]c2ccccc12)C(C(=O)OC)c1n[nH]c2ccccc12 | 0 |
Cc1[nH]c2ccccc2c1C1Cc2ccccc2N1C(=O)C#Cc1ccc([N+](=O)[O-])cc1.Cl | 0 |
O=C1NC2CCCCC2C12CCCCC2 | 0 |
O=C1NC2=C(CCCCC2=NO)C12CCCCC2 | 0 |
O=C1NC2(CCCCC2)C2CCCCCC12 | 0 |
O=C1NC2CCCCCC2C12CCCCC2 | 0 |
O=C1NC2C(O)CCCCC2C12CCCCC2 | 0 |
O=C1Nc2ccccc2C12CCCC2 | 0 |
O=C1NC2(CCCCC2)C2CCCCC(O)C12 | 0 |
O=C1NC2(CCCC2)C(=O)C12CCCC2 | 0 |
O=C1NC2(CCCCC2)C2CCCCC=C12 | 0 |
NC1C2(CCCCCC2)NC(=O)C12CCCCCC2 | 0 |
O=C1NC2(CCCCC2)C2=C1CCCCC2 | 0 |
O=C1NC2=C(CCCCCC2=NO)C12CCCCCC2 | 0 |
O=C1NC2(CCCC2)C2CCCCC12O | 0 |
CC(NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)CN)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O | 0 |
Cl.Nc1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 | 0 |
[N-]=[N+]=Nc1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1I | 0 |
Cl.Nc1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1I | 0 |
COCCN1C2=CCCCC2=Nc2c(N)nc(N)nc21 | 0 |
COCCN1C2=CCCCC2=Nc2c(O)nc(N)nc21 | 0 |
CN(C)CC[N+]([O-])=C(c1ccccc1)C12CC3CC(CC(C3)C1)C2 | 0 |
CN(C)CCONC(=O)C12CC3CC(CC(C3)C1)C2 | 0 |
CCN(CC)c1ccc2c(c1)N=C1N=CC=CN1C2(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1 | 0 |
COC(=O)C=C(C(=O)OC)C1(C)c2cc(C(=O)OC)c(C(=O)OC)c(N)c2C(=N)N1c1ccccc1 | 0 |
O=C(O)C12C3CCCC1C2CC3 | 0 |
CN1CCC2(C)c3ccc(O)cc3CC3CCCC1C32C | 0 |
CN1CCC2(C)c3c(O)cccc3CC3CCCC1C32C | 0 |
CN1CCC2(C)c3cc(O)ccc3CC3CCCC1C32C | 0 |
CC1(C)C=N[N+]2(C)C3C=CC(CC3)C12.[I-] | 0 |
Cn1nc(-c2ccccc2)c2c(C=Cc3ccccc3)onc2c1=O | 0 |
CC1CCC2(OCCO2)C2(C)CC(O)C(=O)C=C12 | 0 |
CC(=O)OC1CC2(C)C(C(C)=O)CCC2C2CC=C3CC(O)CCC3(C)C12 | 0 |
CC1(O)CCC2(C)C(=O)C1(C)CCC21OCCO1 | 0 |
CCOC(=O)C1=CC(C(C)CC(=O)CC(=O)O)CC1 | 1 |
C=CC1(O)CCCC2=C(C(=O)OCC)CCC21C | 0 |
CCOC(=O)C#CCCC=C(C)COC1CCCCO1 | 0 |
CCOC(=O)C1=C(C)CC2C(=O)OC(=O)C2C1(C)C | 0 |
CCOC(=O)C1C=CC(C)C2CCCCC12N1CCCC1 | 0 |
C#CC1(O)CCCC2=CC(=O)CC21C | 0 |
C#CC1(O)CCCC2=CC(=O)CCC21C | 0 |
CC12CCC(=O)CC13CCC2OC(O)C3 | 0 |
COC(=O)C12C3C=CC(O3)C1C1C=CC2O1 | 0 |
O=C1C2CCCCC2C(=O)N1N1C(=O)C2CCCCC2C1=O | 0 |
CC12CCC3C(CC4OC(=O)C35CCC(=O)C=C45)C1CCC2=O | 0 |
CC(C)CCCC(C)C1CCC2C3C(O)C4CC45C=CCCC5(C)C3CCC12C | 0 |
O=C1CC2C=CC1C2CO | 0 |
CC12CCC(=O)C(O)=C1CCC2=O | 0 |
CC12CCC(=O)C(OC(=O)c3ccc([N+](=O)[O-])cc3)=C1CCC2=O | 0 |
CC1=C2CCC3(C)C(=CCC3O)C2(C)CCC1=O | 0 |
CC1=C2C3CCCC(C3=O)C(C)C2CC1=O | 0 |
CC(=O)OC1CN2CCC(O)C2C(O)C1O | 1 |
CCCC(=O)OC1CN2CCC(O)C2C(O)C1O | 0 |
CCCCCCCCCC(=O)OC1CN2CCC(O)C2C(O)C1O | 0 |
CC1OC(=O)C(O)=C1O | 0 |
COc1cc(O)c(C(=O)C=Cc2ccc(OC)c(OCc3ccccc3)c2)c(OC)c1 | 0 |
O=C(c1ccccc1)C(C(=O)c1ccccc1)C1(O)C(=O)c2ccccc2C1=O | 0 |
N#CC1(Cc2ccccc2Cl)c2ccccc2C=CN1C(=O)c1ccccc1 | 0 |
O=C1OC(=O)C2C1C1(c3ccccc3)OC2(c2ccccc2)c2c(Br)c(Br)c(Br)c(Br)c21 | 0 |
O=c1c(-c2cccc3ccccc23)c(-c2cccc3ccccc23)c1=O | 0 |
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