smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C(O)c1nc(Cl)c(Cl)nc1O | 0 |
COC(=O)C(=O)C1CCCC(C2=Nc3n[nH]c(=N)n3C2=O)C1=O | 0 |
N=c1[nH]nc2nc(CC(=O)c3cccc([N+](=O)[O-])c3)c(=CC(=O)c3cccc([N+](=O)[O-])c3)n12 | 0 |
O=C(CC1=NC2NN(c3ccccc3)C(=O)C2=C1CC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 | 0 |
O=C(CC1=NC2NN(c3ccccc3)C(=O)C2=C1CC(=O)c1ccccc1)c1ccccc1 | 0 |
CCN(CC)CC(C)(C)C(=O)C=Cc1ccc(C)cc1 | 0 |
O=C1OC2C(O)COC23OC(O)CCC13O | 0 |
COC1(C)CCC2(O)C(=O)OC3C(O)COC32O1 | 0 |
COC(=O)NC12CC3CC(C(C)O1)C2N(Cc1ccccc1)C3 | 0 |
O=C1OCc2cnccc21 | 0 |
O=C1OCc2c[n+]([O-])ccc21 | 0 |
O=C1CC2c3c(OCc4ccccc4)cc(OCc4ccccc4)cc3OC2O1 | 0 |
CCCCOC(=O)C1CSSCC(NC(C)=O)C(=O)N1 | 0 |
CC1C(c2ccc3c(c2)OCO3)CC(Cl)CC12C=C1OCOC1=CC2=O | 0 |
CN1C2C=CC(=O)C1C1C(=O)N(c3ccccc3)C(=O)C12 | 0 |
CC(=O)N1CCC23c4ccccc4N(C)C2CC(=O)CC13 | 0 |
COC(=O)c1nc2[nH]n(-c3ccccc3)c(=O)c2c2c1CCCCCCCCCC2 | 0 |
CCCC(C(=O)OC)C(=O)C(C)C1=Nc2n[nH]c(=N)n2C1=O | 0 |
N=c1[nH][nH]c(=N)n1-n1c(=N)[nH][nH]c1=N | 0 |
COc1ccc(C(=O)Cc2nc3n[nH]c(=N)n3nc2CC(=O)c2ccc(OC)cc2)cc1 | 0 |
O=C(NC1C=Nc2ccc(Cl)cc2NC1=O)c1ccc(Cl)cc1 | 0 |
O=C(NC1C=Nc2ccccc2NC1=O)c1ccc(Cl)cc1 | 0 |
O=C(NC1C=Nc2ccc([N+](=O)[O-])cc2NC1=O)c1ccc(Cl)cc1 | 0 |
Cc1cc2c(cc1C)NC(=O)C(NC(=O)c1ccc(Cl)cc1)C=N2 | 0 |
O=C(NC1C=Nc2ccc(Cl)cc2NC1=O)c1ccc2ccccc2c1 | 0 |
O=C(C=Cc1ccc(Cl)cc1)NC1C=Nc2ccc([N+](=O)[O-])cc2NC1=O | 0 |
O=C(C=Cc1ccccc1)NC1C=Nc2ccccc2NC1=O | 1 |
O=C(C=Cc1ccccc1)NC1C=Nc2ccc(Cl)cc2NC1=O | 0 |
O=C(NC1C=Nc2ccc(Cl)cc2NC1=O)c1ccccc1Cl | 0 |
CCNc1ccc2c(c1)C(=O)N(OS(C)(=O)=O)C2=O | 0 |
CN(C)c1ccc2c(c1)C(=O)N(OS(=O)(=O)c1ccccc1)C2=O | 0 |
O=C1NC(O)c2c(F)cccc2O1 | 0 |
Cn1c2ccccc2c(=O)c2c(O)cc3c(c21)CC(C1(C)CO1)O3 | 0 |
Cc1cc2c(c(C#N)c1C)NC(=O)CN=C2c1ccccc1F | 1 |
COc1ccc2c(c1)CC1c3c(cc4c(c3-2)OCO4)CCN1C | 0 |
O=C1c2ccncc2C(=O)c2c1[nH]c1ccccc21 | 0 |
c1ccc(-c2cnc3cccnc3n2)cc1 | 0 |
N#Cc1c(N)[nH]c2ccc(Sc3ccccc3)cc12 | 0 |
O=C1CC2C(CC3OC(=O)C4C3C23COC4(O)C(O)C3)c2occc21 | 0 |
COc1cc(=O)cc2n(c1=O)CCC2 | 0 |
Cc1cc2c(=O)c3ccccc3oc2c(C#N)c1C | 0 |
Cn1c(=O)c2nsnc2n(C)c1=O | 0 |
Cn1c(=O)c2nccnc2n(C)c1=O | 1 |
Cn1c(=O)c2ncc(N)nc2n(C)c1=O | 0 |
C[N+]1(C)CC2C3C=CC(C3)C2C1 | 0 |
OCC1C(CO)C2CC1C1N=NN(c3ccccc3)C21 | 0 |
O=S(=O)(c1ccccc1)N1CC2C3C=CC(C3)C2C1 | 0 |
O=C(O)CCCCCCCCCC(=O)O | 0 |
O=C(O)CCCCCCCCCCC(=O)O | 0 |
CC1OCC2OC(C)OC(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)C2O1 | 0 |
O=C(CSS(=O)(=O)O)c1ccccc1 | 0 |
O=C(O)C=CC(=O)Nc1ccccc1 | 0 |
O=[N+]([O-])c1ccccc1S(=O)c1ccccc1[N+](=O)[O-] | 0 |
O=S(=O)(c1ccc(O)cc1)c1ccc(I)cc1 | 0 |
O=C(C=Cc1ccc(Cl)cc1Cl)c1cccs1 | 0 |
O=C(C=Cc1ccc(Cl)c(Cl)c1)c1cccs1 | 0 |
O=C(O)c1ccc(S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 | 0 |
O=C(O)c1cccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 | 0 |
Cc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1 | 0 |
CC(=NO)c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 | 0 |
O=[N+]([O-])C1=C(c2ccccc2)SC([N+](=O)[O-])=C(c2ccccc2)S1 | 0 |
O=C(C=Cc1cccc(C(F)(F)F)c1)c1ccccc1 | 0 |
O=C(C=Cc1ccccc1)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 | 0 |
O=C(c1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc(S(=O)(=O)c2ccccc2)cc1 | 0 |
CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Sc2ccc(C(C)=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 | 0 |
CC(=CC(=O)c1ccc(Sc2ccccc2)cc1)c1ccc(Sc2ccccc2)cc1 | 0 |
O=[N+]([O-])c1cc2ccc(O)cc2c2ccccc12 | 0 |
COc1ccc(C(=O)c2ccc(OC)c3ccccc23)c2ccccc12 | 0 |
CC(=O)N1C(=N)SCC1C(N)=O | 0 |
CCOC(=O)C1CSC(=N)N1C(C)=O | 0 |
NC(CCSSCCC(N)C(=O)NCC(=O)O)C(=O)NCC(=O)O | 0 |
COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2nccnc2c1 | 0 |
ON=C1CCC(c2ccccc2)CC1 | 0 |
O=C1CCC(c2ccccc2)CCN1 | 0 |
c1ccc(C2CCCNCC2)cc1 | 0 |
CN1CCCC(C(=O)O)(c2ccccc2)CC1 | 0 |
CCOC(=O)C1(c2ccccc2)CCNC(=O)CC1 | 0 |
CCN1CCCC(C#N)(c2ccccc2)CC1 | 0 |
CCC(=O)C1(c2ccccc2)CCN(C)CC1 | 0 |
C[N+]1(C)CCCC(C#N)(c2ccccc2)CC1 | 0 |
O=C1c2ccccc2C(=O)C2(C(c3ccccc3)c3ccccc3)N=NCC12 | 0 |
Oc1ncc(SSc2cnc(O)nc2O)c(O)n1 | 0 |
NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O | 0 |
NC(CSCCSCCSCC(N)C(=O)O)C(=O)O | 0 |
CN(CCSCC(N)C(=O)O)CCSCC(N)C(=O)O | 0 |
COc1ccccc1C1(c2ccccc2OC)OC(=O)c2ccccc21 | 0 |
CC1(CN2CCCCC2)COC(c2ccccc2)(c2ccccc2)OC1 | 0 |
CN(C)C(=O)C(NCCO)c1ccccc1 | 0 |
CCN1CCOC(c2ccccc2)C1c1ccccc1 | 0 |
O=C1C=Cc2ncccc2C1=O | 0 |
COc1c2occc2c(N)c2ccc(=O)oc12 | 0 |
NC(=O)C(CSSCC(NC(=O)OCc1ccccc1)C(N)=O)NC(=O)OCc1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)C2CC3CC2C2COCC32)cc1 | 0 |
O=C1c2ccoc2C(=O)c2oc(=O)ccc21 | 0 |
O=c1ccc2cc3ccoc3c(O)c2o1 | 0 |
COc1c2occc2c(Cl)c2ccc(=O)oc12 | 0 |
COc1c2occc2c(S(=O)(=O)O)c2ccc(=O)oc12 | 0 |
COc1c2c(c(Cl)c3ccc(=O)oc13)CCO2 | 0 |
COc1c2c(cc3ccc(=O)oc13)CCO2 | 0 |
COc1c2c(c(N)c3ccc(=O)oc13)CCO2 | 0 |
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