smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(=O)OCc1nc2c(N)ncnc2[nH]1 | 0 |
COc1cc(N)c2nc(C(O)C(O)C(O)CO)cnc2c1 | 0 |
Cc1n[nH]c2nc(=N)[nH]n2c1=O | 0 |
COC(=O)c1c(C(=O)OC)c2c(C)nn3ccc1n23 | 0 |
CNCCCNCCCSP(=O)(O)O | 0 |
CN1C(=O)N(C)C(=O)C(Nc2ccc([N+](=O)[O-])cc2)(SCCO)C1=O | 1 |
CCN(CC)C1CS(=O)(=O)OC(c2ccccc2)=C1C | 0 |
COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O | 0 |
O=C1CC2C(=O)NC(=O)C2C(=O)N1 | 0 |
CN1C(=O)CC2C(=O)N(Cc3ccccc3)C(=O)C2C1=O | 0 |
CN1C(=O)C2CC(=O)N(Cc3ccccc3)C(=O)C2C1=O | 0 |
CC(=NNC(=S)N1CCN(c2ccccn2)CC1)c1cccc(C)n1 | 0 |
CC(=NNC(=S)N1CC2CCC(CC2)C1)c1cccc(C)n1 | 0 |
CCCC(=NNC(=S)N1CC2CCC(CC2)C1)c1ccccn1 | 0 |
CCCC(=NNC(=S)N1CCN(c2ccccn2)CC1)c1ccccn1 | 0 |
COc1cc2c(c(OC)c1O)-c1ccc(OC)c(=O)cc1C(NC(=O)C(F)(F)F)CC2 | 0 |
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C([N+](C)(C)C)CC2 | 0 |
Cc1ccccc1C1N=C2Oc3ccccc3C=C2C(=O)N1 | 0 |
CCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 | 0 |
Nc1ncnc2c1ncn2C1OC(COC2C(O)C(OC3OC(CO)C(O)C(O)C3N)C(O)C(OS(=O)(=O)O)C2OC(=O)C(N)CO)C(O)C1O | 0 |
CCOC(=O)c1ccc(N2N=C3C(=CC(=O)c4ccccc43)SCC2=O)cc1 | 0 |
Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO | 0 |
CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21 | 0 |
COC(=O)C1=C(C(=O)OC)P2(C)(C)OC(c3ccccc3)CN2C1(c1ccccc1)c1ccccc1 | 0 |
O=C(Nc1ccccc1)c1c(O)nc(S)nc1O | 0 |
O=C1CC2=CSC3=NC(O)=CC(=N1)N23 | 0 |
N=c1cc2[nH]c(=O)cc3n2c(n1)SC3 | 0 |
Cc1nc2ccccc2c(=O)n1N1C2CCCC21 | 0 |
O=C1CN(C2CCCCC2)CC(=O)N2CCCCN12 | 0 |
CCOc1ccc(N2CC(=O)N3CCCCN3C(=O)C2)cc1 | 0 |
O=C1CN(N2CCOCC2)CC(=O)N2CCCCN12 | 0 |
NCCCC(N)(C(=O)O)C(F)F | 0 |
CC(C)C1=C(O)C(=O)C2=C(C1=O)C(OC=O)C(O)C1C(C)(C)CCCC21C | 0 |
CC1=CC(C)(C)N=C2SC(COc3ccccc3)=NN12 | 0 |
CC(O)C1OC(n2cnc3c(O)ncnc32)C(O)C1O | 0 |
O=C(NCc1cc(CNC(=O)c2cccc(O)c2O)cc(CNC(=O)c2cccc(O)c2O)c1)c1cccc(O)c1O | 0 |
CC1(C)CNC(=O)C2=C(O1)C(=O)OC2 | 0 |
O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2Cc1ccccc1 | 0 |
COC(=O)c1cc(=O)nc(NN)s1 | 0 |
CN1C(=O)c2ccccc2N=CN1C(=O)Nc1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)NC(=O)Nc2sc(=S)c3c(c2C#N)CCCC3)cc1 | 0 |
O=c1oc2ccccc2n1Cc1ccc(Cl)cc1 | 0 |
COC(=O)c1cc(=O)nc(NN=Cc2ccc(C)cc2)s1 | 0 |
Cn1c2c(c3nc(N)nc(N)c3c1=O)CCc1ccccc1-2 | 0 |
C(=NNC1=NCCN1)c1c2ccccc2c(C=NNC2=NCCN2)c2ccccc12 | 0 |
NC(=O)C1c2ccccc2C=Cc2ccccc21 | 0 |
COC(=O)C1(C)CCCC2(C)C3=CC(=O)C4(C(C)C)OC4C3(O)CCC12 | 0 |
CCNC(=O)OCc1cnc(C)c(O)c1COC(=O)NCC | 0 |
NC(CSSCC(N)C(=O)c1ccccc1)C(=O)c1ccccc1 | 0 |
CC(=O)O.Nc1nc(N)c(CCc2ccccc2)c(N)n1 | 0 |
CC(NC(=O)C1CCCN1C(=O)OC(C)(C)C)C(=O)OCc1ccccc1 | 0 |
Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 | 0 |
Cc1c(N)c2ccccc2c(=O)n1C | 0 |
O=[N+]([O-])c1ccc(-[n+]2ccc3ccccc3c2)c([N+](=O)[O-])c1 | 0 |
c1ccc(Nc2nnnn2-c2ccccc2)cc1 | 0 |
CC1=Nc2nnnn2N=C(C)C1 | 0 |
N=C(N)NNC(O)(C(=O)O)C(=O)O | 0 |
O=C(O)c1cc(Cl)nnc1O | 0 |
Cc1ncc(N)c(C(=O)O)n1 | 0 |
Cn1nc2[nH]c(=S)sc(=S)c2c1O | 0 |
Clc1cnc(Oc2ccccc2)c2ccccc12 | 0 |
CC1=[N+]2[N-]C(N3CCCCCC3)=[S+][Fe-3]2(Cl)(Cl)[n+]2ccccc21 | 0 |
CC1=[N+]2[N-]C(N3CC4CCC(CC4)C3)=[S+][Ni-2]2(SC#N)[n+]2ccccc21 | 0 |
Brc1c(C(Br)Br)ccc2ccccc12 | 0 |
CCOC(=O)CNC(=O)C(CSSCC(NC(=O)OCc1ccccc1)C(=O)O)NC(=O)OCc1ccccc1 | 0 |
COC(=O)C(CSSCC(C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)OC(C)(C)C)N1C(=O)CCC1=O)NC(=O)OCc1ccccc1 | 0 |
CCOC(=O)CNC(=O)C(CSSCC(NC(=O)OCc1ccccc1)C(=O)OC)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C | 0 |
CC(SSc1ccc(C(C)(C)C)cc1)c1ccccc1 | 0 |
Cc1ccc(SSc2ccc(C(C)(C)C)cc2)cc1 | 0 |
COC(=O)CSSCc1ccccc1 | 0 |
O=[N+]([O-])c1ccc(CSSCc2ccc([N+](=O)[O-])cc2)cc1 | 0 |
CN(CCC#N)c1ccc(C=C(C#N)c2cccc(C(F)(F)F)c2)cc1 | 0 |
O=C(Nc1ccc2oc3ccc(Cl)cc3c(=O)c2c1)c1ccc(Cl)cc1Cl | 0 |
CC(=O)Nc1ccc2oc3ccc(Cl)cc3c(=O)c2c1 | 0 |
O=c1oc2c(-c3c(O)c(=O)oc4ccccc34)cc(O)cc2s1 | 0 |
O=C1C(=Cc2cccc([N+](=O)[O-])c2)SC(=S)N1C1CC1 | 0 |
O=C1c2ccccc2C(=O)c2c1nc1sccn21 | 0 |
O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2-c1ccccc1 | 0 |
CCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 | 0 |
NC(=S)NN=Cc1cc(=O)c2cc(Cl)ccc2o1 | 0 |
NC(=S)NN=Cc1c(O)nc2ccc(Cl)cc2c1O | 0 |
COc1nc(C(Cl)(Cl)Cl)c(Cl)c(OC)c1Cl | 0 |
COC(=O)CC(C(=O)OC)=C1CCC2=C1N1CCCC1C2(CC(=O)OC)C(=O)OC | 0 |
CS(=O)(=O)CS(=O)(=O)OCCCl | 0 |
CC1=C(C)C23Cn4c(=O)n(-c5ccccc5)c(=O)n4C2(C)C1(C)C3C | 0 |
COC1C2=CC=CC=CC2n2c(=O)n(-c3ccccc3)c(=O)n21 | 0 |
O=c1cc(C(F)(F)F)c2cc3c4c(c2o1)CCCN4CCC3 | 0 |
Cc1cc(=O)oc2cc(NCS(=O)(=O)O)ccc12 | 0 |
CCNc1cc2oc(=O)cc(C(F)(F)F)c2cc1C | 0 |
CCOC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3 | 0 |
N#Cc1cc2cc3c4c(c2oc1=O)CCCN4CCC3 | 0 |
CCN1CCCc2cc3c(C(F)(F)F)cc(=O)oc3cc21 | 0 |
COC1C2=CC=CC=CC2n2c(=O)n(C)c(=O)n21 | 0 |
Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1 | 0 |
CCCc1cc2c(O)c(C(=O)OC)cnc2cc1N(CC)CC | 0 |
CCCCCCCCCCOc1cc2c(O)c(C(=O)OCC)cnc2cc1OCC | 0 |
CN1C(=O)CN2CCc3ccccc3C2c2cc(Cl)ccc21 | 0 |
CC(=O)OCc1cc(-c2nc3ccccc3nc2O)nn1-c1ccc(Cl)cc1 | 0 |
O=C1Nc2cnc(Cl)nc2Nc2ccccc21 | 0 |
O=C1Nc2cnc(Cl)nc2Nc2cc(Cl)ccc21 | 0 |
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