smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(C)(C)CC1=COC(C=O)(CC(C)(C)C)CC1 | CI | 0 |
COC1CCC=C(C=O)O1 | CI | 0 |
CC1=COC(C)(C=C(C#N)C#N)CC1 | CI | 0 |
N=C(NN=Cc1ccc(Cl)c(Cl)c1)C(=N)NN=Cc1ccc(Cl)c(Cl)c1 | CI | 0 |
N=C(NN=Cc1ccc(Cl)cc1Cl)C(=N)NN=Cc1ccc(Cl)cc1Cl | CI | 0 |
N=C(NN=Cc1ccc(Cl)cc1)C(=N)NN=Cc1ccc(Cl)cc1 | CI | 0 |
O[Si](c1ccc(C(F)(F)F)cc1)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1 | CI | 0 |
Cc1ccc([Si](O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1 | CI | 0 |
CCOC(=O)C=CC(O[Si](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C | CI | 0 |
O=[N+]([O-])C1=C(c2ccccc2)SC(Br)=C(c2ccccc2)S1 | CI | 0 |
O=[N+]([O-])C1=C(c2ccccc2)SC=C(c2ccccc2)S1 | CI | 0 |
O=[N+]([O-])C1=C(c2ccccc2)SC([N+](=O)[O-])=C(c2ccccc2)S1 | CI | 0 |
NN=C(c1ccccc1)c1cccs1 | CI | 0 |
COc1ccccc1C(=NOCCC(=O)O)c1cccs1 | CI | 0 |
COc1ccc(C(=NOCCCC(=O)O)c2cccs2)cc1 | CI | 0 |
CSc1nnc2sc(=S)[nH]n12 | CI | 0 |
Cc1nnc2sc(=S)[nH]n12 | CI | 0 |
CCc1nnc2sc(=S)[nH]n12 | CI | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2[nH]cnc12 | CI | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12 | CI | 0 |
C#CCOCn1cnc2c(Sc3c([N+](=O)[O-])ncn3C)ncnc21 | CI | 0 |
CCOC(=O)NP(=O)(N1CC1)N1CC1 | CI | 0 |
CCOC(=O)NP(=O)(N1CC1(C)C)N1CC1(C)C | CI | 0 |
CC1CN1P(=O)(OCCC#N)N1CC1C | CI | 0 |
CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O | CI | 0 |
O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O | CI | 0 |
O=c1oc2cc(O)ccc2c(O)c1Cc1c(O)c2ccc(O)cc2oc1=O | CI | 0 |
CCOC(=O)C1Cc2cc(C)c(C)cc2N(C)C1=O | CI | 0 |
COC(=O)C1C(=O)N(C)c2cc(C)c(C)cc2C1(C)C | CI | 0 |
COc1ccc2c(c1)C(C(=O)O)CC(=O)N2C | CI | 0 |
CCCCCC[N+]1(C)CC2C3C=CC(C3)C2C1 | CI | 0 |
C[N+]1(C)CC2C3C=CC(C3)C2C1 | CI | 0 |
C[N+]1(C)CC2C3C=C(I)C(C3)C2C1 | CI | 0 |
O=C1C=C(N2CC2)C(=O)C=C1N1CC1 | CI | 0 |
COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O | CI | 0 |
CCOC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)OCC)=C(N2CC2)C1=O | CI | 0 |
CC1(C)CCC2=C(O1)C(=O)c1ccccc1C2=O | CI | 0 |
CC1(C)COC2=C(C1)C(=O)c1ccccc1C2=O | CI | 0 |
COc1cccc2c1C(=O)C1=C(C2=O)C(O)CC(C)(C)O1 | CI | 0 |
Cc1c(N=Nc2cc(N=Nc3ccc(N=Nc4ccc(O)c(C(=O)O)c4)cc3)c(N)cc2N)cccc1S(=O)(=O)O | CM | 1 |
Cc1cc(N=Nc2c(N)c(C)cc(N=Nc3ccc(C(N)=O)cc3)c2N)ccc1N=Nc1cc(C(=O)O)c(O)c(S(=O)(=O)O)c1 | CA | 1 |
Cc1ccc(N=Nc2cc(C)c(N)c(N=Nc3ccc(N=Nc4cc(C(=O)O)c(O)c(S(=O)(=O)O)c4)c(C)c3)c2N)cc1 | CM | 1 |
COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1 | CI | 0 |
COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(OC)C(C)O5)C(OC(C)=O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(OC(C)=O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1 | CI | 0 |
COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(O)C(OC)C(C)O3)C(O)C(C)O2)C(O)C(C)O1 | CI | 0 |
CC(C)(C)Cc1cssc1=S | CI | 0 |
CCOC(=O)c1c(NC(=O)CCl)ssc1=S | CI | 0 |
CCOC(=O)c1c(N)ssc1=S | CM | 1 |
C[N+](C)(C)CCC#CC[N+]1(C)CCCC1 | CI | 0 |
C[N+]1(C)CCCC1C(=O)[O-] | CI | 0 |
C[N+]1(C)CC(O)CC1C(=O)[O-] | CI | 0 |
COC(=O)C1C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)C(C)=CC(C)(O)C(O)C(C)C1O | CI | 0 |
COC(=O)C1C(O)C(C)C(O)C(C)(O)C=CC=C(C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)C(C)=CC(C)(O)C(O)C(C)C1OC(C)=O | CI | 0 |
COC(=O)C1C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)C(C)=CC(C)C(O)C(C)C1O | CI | 0 |
CC(=O)N1C(=O)CC(c2ccccc2)Sc2ccccc21 | CI | 0 |
CN(C)CCN1C(=O)CC(c2ccccc2)Sc2ccccc21 | CI | 0 |
O=C1CC(c2ccccc2)Sc2ccccc2N1 | CI | 0 |
CC(=O)C1=C(C)C2=Cc3c(C(C)=O)c(C)c4n3[Fe-3]35(Cl)n6c(c(C)c(CCC(=O)O)c6=CC6=[N+]3C(=C4)C(C)=C6CCC(=O)O)=CC1=[N+]25 | CM | 1 |
CC1=C(CO)C2=[N+]3C1=Cc1c(CO)c(C)c4n1[Fe-3]31(Cl)n3c(c(C)c(CCC(=O)O)c3=CC3=[N+]1C(=C4)C(C)=C3CCC(=O)O)=C2 | CI | 0 |
C=CC1=C(C)C2=[N+]3C1=Cc1c(C)c(C=C)c4n1[Fe-3]31(Cl)n3c(c(C)c(CCC(=O)O)c3=CC3=[N+]1C(=C4)C(C)=C3CCC(=O)O)=C2 | CI | 0 |
Cc1[nH][nH]c(=N)c1C#N | CI | 0 |
N=c1cc(O)[nH][nH]1 | CI | 0 |
COC(=O)c1c(N)[nH][nH]c1=N | CI | 0 |
O=C1CCCCN1 | CI | 0 |
C=CCCCC1CCCNC1=O | CI | 0 |
CC1CC(=O)N(N(C)C)C(C#N)(C#N)C1(C#N)C#N | CI | 0 |
O=C1CCCCC1CN1CCCCC1 | CI | 0 |
CN(C)CC1CCCC(CN2CCCCC2)C1=O | CI | 0 |
CN(C)CC1CCCC(CN2CCCCC2)C1=O.Cl | CM | 1 |
CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21 | CI | 0 |
CCN(CC)CCC=C1c2ccccc2Sc2ccc(Cl)cc21 | CI | 0 |
N#CC(C#N)=CC=C1c2ccccc2Sc2ccccc21 | CI | 0 |
O=C1CSC(=S)N1c1ccccc1 | CI | 0 |
O=C1CSC(=S)N1c1ccc(Cl)cc1 | CI | 0 |
CC1SC(=S)N(c2ccc(Cl)cc2)C1=O | CI | 0 |
O=C(CSCC(=O)NN=Cc1ccccc1)NN=Cc1ccccc1 | CI | 0 |
COc1cccc(C=NNC(=O)C(C)SC(C)C(=O)NN=Cc2cccc(OC)c2)c1 | CI | 0 |
CC(SC(C)C(=O)NN=Cc1ccc(B(O)O)cc1)C(=O)NN=Cc1ccc(B(O)O)cc1 | CI | 0 |
O=C1NC(=O)C2(CCCCC2)N1 | CI | 0 |
CC1CCCCC12NC(=O)NC2=O | CI | 0 |
O=C1NC2(CCCCC2)C(=O)N1CCN(CCCl)CCCl | CI | 0 |
Oc1nc2ccccc2c(O)c1-c1ccccc1 | CI | 0 |
COc1ccc(-c2cc3ccccc3nc2O)cc1OC | CI | 0 |
[N-]=[N+]=Nc1c(-c2ccccc2)c(Cl)nc2ccccc12 | CI | 0 |
CN1CCCCCCC1CO | CI | 0 |
N=C(N)NCCN1CCCCCCC1.O=S(=O)(O)O | CI | 0 |
N#CCC(=O)N1CCCCCCC1 | CI | 0 |
O=[As](O)(O)c1cc(N=Nc2ccc(-c3ccc(N=Nc4cc([As](=O)(O)O)c(O)cc4O)cc3)cc2)c(O)cc1O | CI | 0 |
Cc1cc(N=Nc2ccc(-c3ccc(N=Nc4ccc(O)c(C(=O)O)c4)cc3)cc2)c(C)cc1N | CI | 0 |
Cc1cc(-c2ccc(N=Nc3c(N)c(C)cc(S(=O)(=O)O)c3N)c(C)c2)ccc1N=Nc1ccc(O)c(C(=O)O)c1 | CM | 1 |
C[N+]12CC[N+](C)(CC1)CC2 | CI | 0 |
CCCCCCCCCCCC[N+]12CC[N+](C)(CC1)CC2.[I-] | CI | 0 |
CCCCCCCCCCCC[N+]12CC[N+](CCN)(CC1)CC2.[Br-] | CI | 0 |
S=C1CCCCCN1 | CI | 0 |
CC1CCCCNC1=S | CI | 0 |
C=CCCC1CCCCNC1=S | CI | 0 |
Nc1ccc2c(c1)S(=O)(=O)c1cc(N)ccc1-2 | CI | 0 |
O=S1(=O)c2ccccc2-c2ccccc21 | CI | 0 |
O=[N+]([O-])c1ccc2c(c1)-c1ccccc1S2(=O)=O | CI | 0 |
O=c1oc2c(ccc3c(O)cccc32)c2c1CCCC2 | CI | 0 |
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