smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cc1ccc2c(c1)C(O)(c1ccccc1)C(c1ccccc1)C(c1ccccc1)O2 | 0 |
O=S(=O)(OC1CC12CCCCC2c1ccccc1)c1ccccc1 | 0 |
N#CC(=Cc1ccccc1Cl)c1ccccc1 | 0 |
Brc1ccc2noc(-c3ccccc3)c2c1 | 0 |
Clc1ccc2noc(-c3ccccc3)c2c1 | 0 |
COc1ccc(-c2onc3ccc(Cl)cc23)cc1 | 0 |
C=CC1CN2CCC1CC2=NO | 0 |
CCOC(=O)C(Cc1cc[n+]([O-])cc1)=NO | 0 |
OCC1OC(n2cnc3c(S)ncnc32)C(O)C1O | 0 |
OC1CC=C2CCN3Cc4cc5c(cc4C1C23)OCO5 | 0 |
C=C1C2CCC3(CCC4C5(C)CCCC4(CN(CC)C5)C3C2)C1O | 0 |
C=C1C2CCC3(CCC4C5(C)CCCC4(CN(C(C)=O)C5)C3C2)C1O | 0 |
CC1C2CCC3(CCC4C5(C)CCCC4(CN(CCO)C5)C3C2)C1O | 0 |
C=C1C2CCC3(CCC4C5(C)CCCC4(C=NC5)C3C2)C1O | 0 |
CCN(CC)C(=O)c1ccc(O)c(OC)c1 | 0 |
Nn1ccc(=O)c2c1-c1ccccc1C(c1ccccc1)c1ccccc1-2 | 0 |
Oc1c2c(c(O)c3ccccc13)C1(N=N2)c2ccccc2Oc2ccccc21 | 0 |
CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1 | 0 |
Clc1ccc(-c2onc3ccc(Br)cc23)cc1 | 0 |
COc1ccc(-c2onc3ccc(Br)cc23)cc1 | 0 |
CC(C)C12C=C3CCC4C(C)(C(=O)O)CCCC4(C)C3(CC1)OO2 | 0 |
O=C(c1ccc(Cl)cc1)c1ccc(N=[N+]([O-])c2ccc(C(=O)c3ccc(Cl)cc3)cc2)cc1 | 0 |
O=C(OC1CCCC1)C1(O)CCCCC1 | 0 |
CC(C)N(C(=O)c1ccc([N+](=O)[O-])cc1)C(C)C | 0 |
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 | 0 |
CC1CCC2C1(C)CCC1C2(C)CCC2(C)C3CC(C)(C)CCC3(C)CCC12C | 0 |
CC(=O)OC1CC2C(C)(CCC3C2(C)CCC2(C)C4CC(C)(C)CCC4(C)CCC32C)C1C | 0 |
O=C(NN=Cc1cccc(C=NNC(=O)Nc2ccc(N=Nc3ccccc3)cc2)n1)Nc1ccc(N=Nc2ccccc2)cc1 | 0 |
O=C1OC(C=Cc2ccccc2)Sc2ccccc21 | 0 |
O=C1OC(c2cccs2)Sc2ccccc21 | 0 |
O=C1OC(c2ccc3c(c2)OCO3)Sc2ccccc21 | 0 |
Oc1nc2ccccc2c(O)c1O | 0 |
O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 | 0 |
Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O | 0 |
CC(C=CC=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(C)C(=O)O | 1 |
O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 | 0 |
COc1cc2c(c(OC3OC(CO)C(O)C(O)C3O)c1)C(=O)CC(c1ccc(O)cc1)O2 | 0 |
COc1cc(-c2[o+]c3cc(O)cc(OC4OC(CO)C(O)C(O)C4O)c3cc2OC2OC(CO)C(O)C(O)C2O)cc(OC)c1O | 0 |
Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65 | 0 |
CNc1ccc(C=Cc2ccnc3ccccc23)cc1 | 0 |
COc1cc(C=Cc2ccnc3ccccc23)ccc1N(C)C | 0 |
CN(C)c1ccc(C=Cc2ccnc3ccc4ccccc4c23)cc1 | 0 |
CN(C)c1ccc(C=Cc2ccnc3c2ccc2ccccc23)cc1 | 0 |
CCCCCN(CCCCC)c1ccc(C=Cc2ccnc3ccccc23)cc1 | 0 |
COc1cc(N(C)C)ccc1C=Cc1ccnc2ccccc12 | 0 |
CN(C)c1ccc(N=Nc2ccc(C=Cc3ccnc4ccccc34)cc2)cc1 | 0 |
CCCCn1cnc2c(SSc3ncnc4c3ncn4CCCC)ncnc21 | 0 |
C(#CCN1CCCCCC1)CN1CCCCCC1 | 0 |
O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12 | 0 |
O=C(c1cccc(=O)c(O)c1)C1OC1c1ccccc1 | 0 |
CCCCC#CCC(C(=O)O)C(=O)O | 0 |
COc1ccc2c(c1)C1=C(CC2)C(=O)OC1=O | 0 |
NC(=O)NN=C1CC2CCCCC2c2ccccc21 | 0 |
CCCC#CCC(CC#CCCC)(C(=O)O)C(=O)O | 0 |
CCOC1(c2ccccc2)OC(=O)c2ccccc21 | 0 |
COC1(c2ccccc2C)OC(=O)c2c(C)cccc21 | 1 |
O=C1CC2c3ccccc3CCC2c2ccccc21 | 0 |
CC1(c2ccc(Cl)cc2)OC(=O)c2c1ccc1ccccc21 | 0 |
Cc1cccc2c1C(=O)OC2(C)c1cccc2ccccc12 | 0 |
CC1CCC(C(C)C)C(OC2(c3ccccc3)OC(=O)c3ccccc32)C1 | 0 |
Cc1cc(C)c(C)c(C(=O)OCC(C)(C)C)c1C | 0 |
COC1(c2cccs2)OC(=O)c2c([N+](=O)[O-])cccc21 | 0 |
Cc1cc(=O)oc2cc(N(C)C)ccc12 | 0 |
CCN(CC)c1cc2oc(=O)cc(C)c2cc1[N+](=O)[O-] | 0 |
CCCCNc1cc2oc(=O)cc(C)c2cc1N | 0 |
CCN(CC)c1cc2oc(=O)cc(C)c2cc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | 0 |
CCN(CC)c1cc2oc(=O)cc(C)c2cc1NC(=O)c1ccccc1 | 0 |
CCN(CC)c1cc2oc(=O)cc(C)c2cc1NC(=O)c1cc(N)cc(N)c1 | 0 |
Cc1ccccc1N1C(=O)C(=O)c2cccc(C)c21 | 0 |
Cc1ccc(C)c(N2C(=O)C(=O)c3c(C)ccc(C)c32)c1 | 0 |
COC(=O)N1C2c3ccccc3C(c3ccccc32)N1C(=O)OC | 0 |
O=C(OCCSSCCOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 | 0 |
CC1(c2ccccc2)CCCCC1=NNC(N)=O | 1 |
COC1OC(=O)c2ccccc21 | 0 |
COC1(c2ccc(C)cc2C)OC(=O)c2c(C)cccc21 | 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=Nc3cccc(O)c3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=Nc3cccc(O)c3)c2c1O | 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=Nc3ccccc3O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=Nc3ccccc3O)c2c1O | 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=Nc3ccc4ccccc4c3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=Nc3ccc4ccccc4c3)c2c1O | 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=Nc3ccc(-c4ccccc4)cc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=Nc3ccc(-c4ccccc4)cc3)c2c1O | 0 |
COc1ccc(Cc2cnc(N)nc2N)cc1OC | 0 |
C(=Nc1ccc(SSc2ccc(N=C=C(c3ccccc3)c3ccccc3)cc2)cc1)=C(c1ccccc1)c1ccccc1 | 0 |
N#Cc1c(N)sc(N)c1C#N | 0 |
O=C1NCC(c2ccccc2)(c2ccccc2)O1 | 0 |
O=c1c2cccc3c4ccccc4c4sc5ccccc5n1-c4c23 | 0 |
CN(C)c1ccc(C=c2[nH]c(=O)c(=Cc3ccc(N(C)C)cc3)[nH]c2=O)cc1 | 0 |
C(=Nc1cnc2ccccc2c1)c1ccnc2ccccc12 | 0 |
O=NN(CCCl)C(=O)NCCCl | 0 |
Cc1nc(N)c(N=O)c(O)n1 | 0 |
S=C1NC2(CCCCC2)NC12CCCCC2 | 0 |
O=C1OC(=O)C2C3CCCCC3=C3CCCCC3C12 | 0 |
O=c1oc2ccccc2c(O)c1[N+](=O)[O-] | 0 |
COC(=O)C1=C(C(=O)OC)C(C(=O)OC)N2C=CC=CC2=C1C(=O)OC | 0 |
CCOC(=O)C(N)CSSCC(N)C(=O)OCC | 0 |
Nc1nc(SSc2nc(N)nc3c2ncn3C2OC(CO)C(O)C2O)c2ncn(C3OC(CO)C(O)C3O)c2n1 | 0 |
CC(C)(O)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12C | 0 |
COc1cccc(N)c1N | 0 |
CC(=O)N1CCCCCC1=O | 0 |
C=C=C(CCCC)C(=O)O | 1 |
OCCN1c2ccccc2Sc2ccccc21 | 0 |
CCC(C)C1NC(=O)C(C(C)=O)=C1O | 0 |
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