smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCOC(=O)C1=C2c3cccnc3-c3ccccc3N2C(C(=O)OCC)C1C(=O)OCC | 0 |
Brc1cnc2nsnc2c1 | 0 |
Clc1ccc(C2SCc3nc4ccccc4n32)cc1Cl | 0 |
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)[O-])cc1.[NaH] | 0 |
CC1=CC(=C(c2ccccc2S(=O)(=O)O)c2cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c2C)C(C)=C(CN(CC(=O)O)CC(=O)O)C1=O.[NaH] | 0 |
O=C1C=CC(=C(c2ccc(O)cc2)c2c(Br)c(Br)c(Br)c(Br)c2S(=O)(=O)O)C=C1 | 0 |
COc1ccc(C(c2ccc(C(C)C)cc(OC)c2=O)c2ccc(C(C)C)cc(OC)c2=O)cc1 | 0 |
Cc1nc(O)nc2[nH][nH]c(=O)c12 | 0 |
Cc1nc(=O)n2c(c1C(=O)Nc1ccc(Cl)cc1)NCCC2.Cl | 0 |
Cc1nc(=O)n2c(C)n[nH]c2c1C(=O)Nc1cc(Cl)cc(Cl)c1 | 0 |
Cc1nc(=O)n2c(C)n[nH]c2c1C(=O)O | 0 |
Cl.O=c1nc(C=Cc2ccccc2Cl)cc2n1CCN2CCO | 0 |
Cc1nc(O)nc(NN=Cc2ccc(Cl)cc2)c1C(=O)Nc1ccc(Cl)cc1 | 0 |
O=C(Nc1c(O)nc(O)nc1C(=O)NC1CCCCC1)c1ccc(Cl)cc1 | 0 |
Nc1ncnc2c1N=CN(Oc1ccccc1)N2 | 0 |
CC1=CCN(C2CC(C)C(=O)N2)C1=O | 0 |
CC1=CC(N2C(=O)C(C)=CC2O)NC1=O | 0 |
N#CC1Sc2ccccc2-n2cccc21 | 0 |
C=CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1 | 0 |
CCOC(=O)CN1CCSC1=NC#N | 0 |
COC(=O)CN1CCSC1=NC#N | 0 |
O=C(CO[N+](=O)[O-])OCC=Cc1ccccc1 | 0 |
CC=CCOC(=O)CO[N+](=O)[O-] | 0 |
C=CCCOC(=O)CO[N+](=O)[O-] | 0 |
C=CCCCC(C(=O)OCC)C(=O)OCC | 0 |
CSCCOC(=O)C(=[N+]=[N-])c1ccc([N+](=O)[O-])cc1 | 0 |
O=C(CO[N+](=O)[O-])OCC(=O)c1ccccc1 | 0 |
C[S+](C)CCOC(=O)C(=[N+]=[N-])c1ccc([N+](=O)[O-])cc1.[I-] | 0 |
O=C(O)C(O[N+](=O)[O-])c1ccccc1 | 0 |
COC(=O)C1=CC2OC13CC1CCC3(C2=O)C1(C)C | 0 |
COC(=O)C1C=NNC1C(=O)OC | 0 |
C=C=C(C(=O)OC)S(=O)c1ccccc1[N+](=O)[O-] | 0 |
C=C=C(C(=O)OC)S(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
COC(=O)C1=C(CS(=O)c2ccccc2[N+](=O)[O-])C2C=CC1C2 | 0 |
COC(=O)C1=C(CS(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C2C=CC1C2 | 0 |
COC(=O)C1=C(CO)C2C=CC1C2 | 0 |
COC(=O)C1=C(C=O)C2C=CC1C2 | 0 |
COC(=O)C1=C(CS(=O)c2ccccc2[N+](=O)[O-])ON(C)C1c1ccccc1 | 0 |
COC(=O)C1=C(CS(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ON(C)C1c1ccccc1 | 0 |
O=C1C(=Cc2ccccc2)C2C(=Cc3ccccc3)C(=O)C(=Cc3ccccc3)C2C1=Cc1ccccc1 | 0 |
OC1c2ccccc2C2C(O)c3ccccc3C12 | 0 |
O=C1C2=C(C(c3ccccc3)=C1c1ccccc1)c1ccccc1C1(c3ccccc3)C2=C(O)C(c2ccccc2)=C1c1ccccc1 | 0 |
O=C1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)C1=C1C(=O)C(c2ccccc2)=C(c2ccccc2)C1c1ccccc1 | 0 |
O=C1C(Br)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 | 0 |
CCOC(=O)c1c(C)c(C)n2c1NC(=O)C2 | 0 |
OCC1NC(CO)C(O)C1O | 0 |
CC(C)O.OCC1NC(CO)C(O)C1O | 0 |
CCC=CCC=CC1CC(=O)NCCCNCCCCN1 | 0 |
COC1=C(OC)C(O)(c2ccccc2)C1=O | 0 |
c1cc(-c2cn[nH]c2)cc(-c2cn[nH]c2)c1 | 0 |
O=C(Nc1ccccc1)c1cc(C(=O)Nc2ccccc2)[nH]n1 | 0 |
COC(=O)c1c(NC(=O)C(C)C)n[nH]c1NC(=O)C(C)C | 0 |
COC(=O)c1c(N)[nH][nH]c1=N | 0 |
Cn1ccnc1C(c1nccn1C)C(C)(C)[N+](=O)[O-] | 1 |
COc1c(NC(C)=O)cc(C)cc1NC(C)=O | 0 |
N#CCCN(CCC#N)C(=O)c1cccc(C(=O)N(CCC#N)CCC#N)c1 | 0 |
Cc1cc(C)n(CCNCCn2nc(C)cc2C)n1 | 0 |
COC(=O)C(C#N)=C(N)C(Cl)(Cl)Cl | 0 |
OCCN(CCO)c1cccc(N(CCO)CCO)c1 | 0 |
c1cc(N(CCn2cccn2)CCn2cccn2)cc(N(CCn2cccn2)CCn2cccn2)c1 | 0 |
OCCN(CCO)c1cccc(N(CCO)CCO)n1 | 0 |
Cn1ccnc1Cn1cc(-c2cccc(-c3cn[nH]c3)c2)cn1 | 0 |
O=C1c2ccccc2C(=O)N1CCN(CCN1C(=O)c2ccccc2C1=O)Cn1cccn1 | 0 |
CC(=O)N(CCN1C(=O)c2ccccc2C1=O)CCN1C(=O)c2ccccc2C1=O | 0 |
CC(=O)N(CCN)CCN | 0 |
N#CCC(O)CC#N | 0 |
O=C1c2ccccc2C(=O)N1CCN(CCN1C(=O)c2ccccc2C1=O)Cc1ccccc1 | 0 |
c1ccc(CN(Cn2cccn2)Cn2cccn2)nc1 | 0 |
c1cnn(CN(Cn2cccn2)Cn2cccn2)c1 | 0 |
c1ccc(CN(Cc2ccccn2)Cn2cccn2)nc1 | 0 |
c1ccc(CCN(CCc2ccccn2)CCc2ccccn2)cc1 | 0 |
OCCC(Sc1ccccc1)Sc1ccccc1 | 0 |
c1ccc(SC2(Sc3ccccc3)CCCC2)cc1 | 0 |
c1ccc(SC(Sc2ccccc2)=C2CCC2)cc1 | 0 |
OC1(C(Sc2ccccc2)Sc2ccccc2)CCCCCC1 | 0 |
CCCC(Sc1ccccc1)P(=O)(c1ccccc1)c1ccccc1 | 0 |
Cc1ccc(SC(CCC(Sc2ccc(C)cc2)Sc2ccc(C)cc2)Sc2ccc(C)cc2)cc1 | 0 |
O=C1CCC(=O)N1Sc1ccccc1 | 0 |
CC1CCOC(Sc2ccccc2)C1 | 0 |
c1ccc(SC2CCCO2)cc1 | 0 |
c1ccc(SC2CCCCO2)cc1 | 0 |
CC1(C)CCOC(Sc2ccccc2)C1 | 0 |
O=CCCCC(Sc1ccccc1)Sc1ccccc1 | 0 |
c1ccc(SCCCC(Sc2ccccc2)Sc2ccccc2)cc1 | 0 |
CC1(C)CCC(Sc2ccccc2)O1 | 0 |
C[Si](C)(C)C(CCCCSc1ccccc1)(Sc1ccccc1)Sc1ccccc1 | 0 |
C[Si](C)(C)C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1 | 0 |
OC1CCCC1Sc1ccccc1 | 0 |
CC1(C(=O)Nc2ccc3ccccc3c2)CC2(C)CC(C)(C1)C(O)NC2=O | 0 |
CC1(C(=O)Nc2ccccc2)CC2(C)CC(C)(C1)C(O)NC2=O | 0 |
CC1(C(=O)Nc2ccc3cc4ccccc4cc3c2)CC2(C)CC(C)(C1)C(O)NC2=O | 0 |
CC=C(C)c1cc(O)c(C)c2c1Oc1cc(O)c(Cl)c(C)c1C(=O)O2 | 0 |
CC=C(C)c1cc(OC)c(C)c2c1C(=O)Oc1c(C)c(O)c(Cl)c(C(C)=CC)c1O2 | 0 |
c1ccc(SC(CCCCC(Sc2ccccc2)Sc2ccccc2)Sc2ccccc2)cc1 | 0 |
c1ccc(SC(CCCCOC2CCCCO2)Sc2ccccc2)cc1 | 0 |
OC12CCCCC1CCC2 | 0 |
OC1CC1Sc1ccccc1 | 0 |
C[Si](C)(C)C1(Sc2ccccc2)SCCCS1 | 0 |
CC12CCCCC1(C)C2Sc1ccccc1 | 0 |
Cl.OCC1NCC(O)C(O)C1O | 0 |
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