smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CN1C(=O)C2N(N(C)C1=O)C1(Br)C(=O)NC(=O)C21Br | 1 |
CCOC(=O)C=C1CCCn2c1ncc(C(=O)OCC)c2=O | 0 |
C#CC1=CC(=O)C(OC)=CC1=O | 0 |
COC1=CC(=O)C(C#CCOCc2ccccc2)=CC1=O | 0 |
CSc1c(C#N)c(O)nc2c1CCc1ccccc1-2 | 0 |
O=c1nc(N2CCCC2)oc2cc3ccccc3cc12 | 0 |
CCC12OC(COc3ccccc3)CN1CCN2c1ccccc1 | 0 |
O=c1c(-c2ccccc2)nc2c[nH]ccn1-2 | 0 |
CC12C(=O)NC(c3ccncc3)(c3ccccc31)C1C(=O)N(c3ccccc3)C(=O)C12 | 0 |
COc1cc(C2c3cc4c(cc3CC3COC(=O)N32)OCO4)cc(OC)c1OC | 0 |
N#Cc1c(N)nc2c(c(-c3ccc(Cl)cc3)nn2-c2ccccc2)c1C#N | 0 |
O=C1c2cccc3cccc(c23)C(=O)N1CCNCCN1C(=O)c2cccc3cccc(c23)C1=O | 0 |
O=C1c2cccc3cccc(c23)C(=O)N1CCCN(CCO)CCO | 0 |
C=C(C)C#CC1(O)C=C(OC)C(OC)=CC1=O | 0 |
O=P(O)(O)CCCNO | 0 |
COC(=O)Nc1cc(N2CC=CCC2)n[c-](N)[n+]1=O | 0 |
COc1ccc(C2C3C(=O)OCCOC(=O)C3C2c2ccc(OC)c(OC)c2)cc1OC | 0 |
O=C(Nc1cccc([N+](=O)[O-])c1)OCc1ccc2c(c1)OCO2 | 0 |
c1ccc(-c2cc(Nc3ccc4c(c3)OCO4)c3cc(C4CCCCC4)ccc3n2)cc1 | 0 |
COc1ccc2nc(-c3ccccc3)cc(N=[N+]=[N-])c2c1 | 0 |
Nc1nc(O)c2c(ncn2COC(CO)CO)n1 | 0 |
O=[N+]([O-])c1ccccc1S(=O)NCc1c(Cl)cccc1Cl | 0 |
Cc1nc2c(=N)[nH][nH]c(=O)n2n1 | 0 |
O=C(O)c1cc(Nc2nc(Cl)nc(Cl)n2)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 | 1 |
O=S(=O)(O)CC(O)CN(CCO)CCO | 0 |
CC(C)(CO)NCC(O)CS(=O)(=O)O | 0 |
O=C1NN2CCN=C2c2ncccc21 | 0 |
O=C1NN2CCN=C2c2cccnc21 | 0 |
F[P-](F)(F)(F)(F)F.c1ccc(C[S+]2CCCC2)cc1 | 0 |
CC1CC(C)S(=O)C(C)S1 | 0 |
CC1CC(C)S(=O)CS1.CC1CC(C)S(=O)CS1 | 0 |
CC1SC(C)SC(C(C)(C)O)S1 | 0 |
CSC(=NN=Cc1ccc2ccccc2n1)SSC(=NN=Cc1ccc2ccccc2n1)SC | 0 |
CCCNCC(O)COc1ccc2c3c(c(=O)oc2c1)CCC3 | 0 |
COC(=O)C12OCC34C(CC5C(C)=C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)C(N)Cc1ccccc1)C24 | 0 |
CCc1nn(Cc2ccccc2)c2nc(C)c(CCc3ccccc3)c(Cl)c12 | 0 |
Cc1cc(O)c2c(ccc3c(O)cc(C)nc32)n1 | 0 |
O=C1C2C(C(=O)N1c1ccccc1)C1CCC2N1C(=O)c1ccccc1 | 0 |
CN=S(=O)(c1ccccc1)C1(C)CC(C)=C(C)CS1=O | 0 |
S=c1c2ccccc2c(=S)n(-c2ccccc2)n1-c1ccccc1 | 0 |
CSC(=Cc1ccc(C(=O)c2ccc(C)cc2)n1C)S(C)=O | 0 |
CS(=O)(=O)Nc1nc2ccccc2c(=O)o1 | 0 |
COc1ccc(NC=C2C(=O)CCc3c2oc2cc(Cl)c(O)c(Cl)c32)cc1 | 0 |
COc1cc(O)cc2c1C(=O)C(C)O2 | 0 |
Cc1[nH]c(C)c2ccc(=O)ccc12 | 0 |
CCN(CC)C1C2=C(CCCC2)OS(=O)(=O)C1c1ccccc1 | 0 |
COCCN(CCOC)C1C2=C(CCCC2)OS(=O)(=O)C1c1ccccc1 | 0 |
CN(C)CC(C)(C)C(=O)C=Cc1ccccc1 | 0 |
CC1COS(=O)(=O)CS(=O)(=O)O1 | 0 |
CCC1COS(=O)(=O)CS(=O)(=O)O1 | 0 |
CC1OS(=O)(=O)CS(=O)(=O)OC1C | 0 |
CN(C)CCSC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)N(C)C1.O=C(O)C=CC(=O)O | 0 |
COc1ccc2nccc3cc(Cl)[nH]c1c32 | 0 |
COc1ccc2c(c1)CCC1OC(c3cccnc3)OC21 | 0 |
CC1C(c2ccccc2)OCN1CC=C(c1ccsc1)c1ccsc1 | 0 |
COc1ccc(N=Cc2c(O)ccc3c2oc2cc(Cl)c(O)c(Cl)c23)cc1 | 0 |
ClP1Nc2cncnc2N1 | 0 |
CCC1S(=O)(=O)OCCOS1(=O)=O | 0 |
CCN(CC)C(=O)c1c2nc3c(C(=O)N(CC)CC)ccc(C)c3oc-2c(C)c(=O)c1N | 0 |
CCN(CC)C(=O)c1c2nc3c(C(=O)N(CC)CC)cc(O)c(C)c3oc-2c(C)c(=O)c1N | 0 |
Cc1cc(C)c2c(c1)CC(C)(C)C(=O)OC2=O | 0 |
CC1(C)COC1(c1ccccc1)c1cccnc1 | 0 |
Nc1c(O)c(S(=O)(=O)O)c(O)c2c1C(=O)c1ccccc1C2=O | 1 |
COc1ccc2[nH]c3c(c2c1)C(=O)c1ccncc1C3=O | 0 |
COC(C(=O)CN(C)C)(c1ccccc1)c1ccccc1 | 0 |
CC1(CO)CCCC1NCCNC1CCCC1(C)CO | 1 |
CCOC(=O)C1(C)CCCC1N | 0 |
N=C(N)c1ccc(N=Nc2ccc(N)cc2N)cc1 | 0 |
COC(=O)c1cccc2cccc(C(=O)N(C)CCN(C)C)c12 | 0 |
CN(CCN1C(=O)c2cccc3cccc(c23)C1=O)CCN1C(=O)c2cccc3cccc(c23)C1=O | 0 |
COc1cc2c(cc1OC)C13CC(=O)N(C(C)=O)N1CCCN3C2=O | 0 |
CC(=O)N1C(=O)CC23c4cccc([N+](=O)[O-])c4C(=O)N2CCCN13 | 0 |
CCC(=O)N1C(=O)C(C)C23c4cc(OC)c(OC)cc4C(=O)N2CCCN13 | 0 |
CCC(=O)N1C(=O)C(C)C23c4cccc([N+](=O)[O-])c4C(=O)N2CCCN13 | 0 |
O=C1NN2CCN=C2c2cnccc21 | 0 |
COc1c2occc2c(CN)c2ccc(=O)oc12 | 0 |
CSC1=NC=C(C#N)C2=NC(c3cccs3)NN12 | 0 |
Cc1cc(C(=O)CSC(=S)SC(C)(C)C)ccc1Cl | 0 |
N=c1[nH]c2c(C(=O)c3cccs3)nnn2c2cccc(Cl)c12 | 0 |
N=c1[nH]c2c(-c3ccc([N+](=O)[O-])cc3)nnn2c2cccc(Cl)c12 | 0 |
Nc1ccc2c(c1)C(=O)N(OS(=O)(=O)c1ccccc1)C2=O | 0 |
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cc2cc([N+](=O)[O-])ccc2oc1=O | 0 |
O=C(Nc1cc2cc([N+](=O)[O-])ccc2oc1=O)c1cccs1 | 0 |
Nc1ccc(Cl)cc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1 | 0 |
COc1cc2ccc1-c1cc(ccc1O)CC1c3cc4c(cc3CCN1C)Oc1c(OC)cc3c(c1O4)C(C2)N(C)CC3 | 0 |
COc1cc2c(c(Cl)c1OC)CCN(C)CC2c1ccccc1 | 0 |
CN1CCN(C(=O)c2cccc3cccc(C(=O)O)c23)CC1 | 0 |
CC(=O)N1CC(O)(c2ccccc2)CSc2ccccc21 | 0 |
CC(=O)OC1CSc2ccccc2N(C(C)=O)C1 | 0 |
O=c1c2c(oc3cc(OCC4CO4)ccc13)CCC2 | 0 |
COC1(C)OC23C(=O)N(C)C(=O)N(C)C2(O1)N(C(C)=O)C(=O)N3C | 0 |
COc1c2c(c(OC)c3c1C(=O)c1ccccc1C3=O)C(=O)CCC2 | 0 |
CC1(Cn2ccc(=O)[nH]c2=O)CC(C2(C)OCCO2)C(=O)O1 | 0 |
COc1ccn(CC(C)=O)c(=O)n1 | 0 |
O=c1ssc2ncccc12 | 0 |
O=C(NCCCCNCCCNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 | 0 |
CCC12OC(COc3ccccc3)CN1CCS2 | 0 |
Cc1ncc(CO)c(CO)c1OCC(O)CN1CCN(c2ccc(F)cc2)CC1 | 0 |
CCOC(=O)c1sc(C(=O)OCC)c2c1-c1cccc3cccc-2c13 | 0 |
Cc1ccc2c(c1)sc(C)[n+]2CCO | 1 |
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