smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(=O)Oc1ccccc1C=CC(=O)C=Cc1ccccc1OC(C)=O | 0 |
O=C1CC(c2ccccc2)C2(C(=O)c3ccccc3C2=O)C(c2ccccc2)C1 | 1 |
CC(=O)Oc1ccccc1C1CC(=O)CC(c2ccccc2OC(C)=O)C12C(=O)c1ccccc1C2=O | 0 |
COc1cc(C2CC(=O)CC(c3cc(OC)c(OC)c(OC)c3)C23C(=O)c2ccccc2C3=O)cc(OC)c1OC | 0 |
Cn1c(CCC2(C)Cc3ccccc3C(=O)O2)cc2ccccc2c1=O | 0 |
COc1ccc(C(Cl)=C(CNc2ccccn2)c2ccccc2)cc1OC | 0 |
Cc1cc(Cl)c2c(c1)C(=O)C(=Cc1ccc(Cl)cc1)O2 | 0 |
Cc1cc(Cl)c(O)c(C(=O)C(=O)C(O)c2ccc3c(c2)OCO3)c1 | 0 |
Cc1cc(Cl)c(O)c(C2(C(O)c3ccc(O)cc3)NC(=S)NC2=O)c1 | 0 |
Cc1cc(Cl)c2c(c1)C(=NO)C(=Cc1ccco1)O2 | 0 |
Cc1cc(Cl)c(O)c(-c2cc(-c3ccccc3O)c(C#N)c(N)n2)c1 | 0 |
COc1ccc(-c2cc(-c3cc(C)cc(Cl)c3O)nc3nc(S)nc(S)c23)cc1 | 0 |
Cc1cc(Cl)c(O)c(-c2cc(-c3cccc([N+](=O)[O-])c3)c3c(N)nc(S)nc3n2)c1 | 0 |
COc1cc(-c2cc(-c3cc(C)cc(Cl)c3O)nc3ncnc(N)c23)ccc1O | 0 |
Cc1cc(Cl)c(O)c(-c2cc(-c3ccc([N+](=O)[O-])cc3)c3c(N)nc(O)nc3n2)c1 | 0 |
N#Cc1c(-c2ccccc2)cc(-c2ccc(Cl)cc2)nc1S | 0 |
COc1ccc(-c2cc(-c3ccccc3)nc(S)c2C#N)cc1 | 0 |
Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(S)n2)cc1 | 0 |
CC(=O)OCC1OC(n2c(-c3ccc(Cl)cc3)cc(-c3ccccc3)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
COc1ccc(-c2cc(-c3ccccc3)n(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(=S)c2C#N)cc1 | 0 |
COc1ccc(-c2cc(-c3ccc(C)cc3)n(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(=S)c2C#N)cc1 | 0 |
COc1ccc(-c2cc(-c3ccco3)c(C#N)c(=S)n2C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1 | 1 |
CC(=O)OCC1OC(n2c(-c3ccc(C)cc3)cc(-c3ccccc3)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(n2c(-c3ccc(C)cc3)cc(-c3ccco3)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
COc1ccc(-c2cc(-c3ccccc3)n(C3OCC(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(=S)c2C#N)cc1 | 0 |
CC(=O)OC1COC(n2c(-c3ccc(Cl)cc3)cc(-c3ccccc3)c(C#N)c2=S)C(OC(C)=O)C1OC(C)=O | 0 |
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)n(C2OC(CO)C(O)C(O)C2O)c1=S | 0 |
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)n(C2OCC(O)C(O)C2O)c1=S | 0 |
Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=S)n2C2OC(CO)C(O)C(O)C2O)cc1 | 0 |
COc1ccc(-c2cc(-c3ccco3)c(C#N)c(=S)n2C2OC(CO)C(O)C(O)C2O)cc1 | 1 |
COc1ccc(-c2cc(-c3ccc(Cl)cc3)n(C3OC(CO)C(O)C(O)C3O)c(=S)c2C#N)cc1 | 0 |
CC(Nc1ccc(Cl)cc1)c1ccncc1 | 0 |
CC(Nc1cc(Cl)cc(Cl)c1)c1ccncc1 | 0 |
CC(Nc1ccc(Cl)c(Cl)c1)c1ccncc1 | 0 |
CC(Nc1cccc(Cl)c1)c1ccncc1 | 0 |
COc1ccc(NC(C)c2ccncc2)cc1 | 0 |
CC(=Nc1ccc(Cl)cc1)c1ccncc1 | 0 |
CC(=Nc1cc(Cl)cc(Cl)c1)c1ccncc1 | 0 |
CC(=Nc1ccc(Cl)c(Cl)c1)c1ccncc1 | 0 |
CC(=Nc1cccc(Cl)c1)c1ccncc1 | 0 |
COc1ccc(N=C(C)c2ccncc2)cc1 | 0 |
COCC(Cc1ccccc1)N=Cc1ccccc1 | 0 |
COCC(N=Cc1ccc([N+](=O)[O-])cc1)C(C)C | 0 |
COCC(N=Cc1ccc(OC)cc1)C(C)C | 0 |
N=c1[nH][n+](CC(=O)c2ccccc2)c2sc(-c3ccccc3)nn12.[Br-] | 0 |
Cc1n[n+](CC(=O)c2ccccc2)c2sc(=N)[nH]n12.[Br-] | 0 |
Cc1n2[nH]c(=N)sc2n[n+]1CC(=O)c1ccccc1.[Br-] | 0 |
N=C1N2N=C(c3ccccc3)SC2=N[NH+]1CC(=O)c1ccccc1.[Br-] | 0 |
Cc1n[n+](Cc2ccccc2)c2sc(=N)[nH]n12.[Br-] | 0 |
Cc1n2[nH]c(=N)sc2n[n+]1Cc1ccccc1.[Br-] | 0 |
Cc1nnc2sc(NN=Cc3ccccc3)nn12 | 0 |
Cc1nnc2sc(NN)nn12 | 0 |
Cc1nnc2sc(Cl)nn12 | 0 |
CCOC(CNc1nn2c(C)nnc2s1)OCC | 0 |
O=c1c2c(F)c(F)c(F)c(F)c2sc2nc3ccccc3n12 | 0 |
O=c1c2c(F)c(F)c(F)c(F)c2sc2nccn12 | 0 |
O=C1c2c(F)c(F)c(F)c(F)c2SC2=NCCN12 | 0 |
O=c1c2c(F)c(F)c(F)c(F)c2sc2nc3cccc4cccc(c43)n12 | 0 |
Fc1c(F)c(F)c2c(c1F)CSc1nc3ccccc3n1-2 | 0 |
O=C(c1c(F)c(F)c(F)c(F)c1F)n1c(=O)[nH]c2ccccc21 | 0 |
Cc1nc2ccccc2n1C(=O)c1c(F)c(F)c(F)c(F)c1F | 0 |
Fc1c(F)c(F)c(CSc2nc3ccccc3[nH]2)c(F)c1F | 0 |
O=C(c1c(F)c(F)c(F)c(F)c1F)N1CCN(C(=O)c2c(F)c(F)c(F)c(F)c2F)C1=S | 0 |
O=C(c1c(F)c(F)c(F)c(F)c1F)n1c(=S)n(C(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccccc21 | 0 |
O=C(NN=Cc1ccccc1)c1c(F)c(F)c(F)c(F)c1F | 0 |
CCCCCCCN1C(=O)C(O)(c2ccc(C3(O)C(=O)N(CCCCCCC)c4ccccc43)s2)c2ccccc21 | 0 |
O=C(OC1C=C=CS(=O)(=O)CC#CC=C1)c1cnc2ccccc2n1 | 0 |
O=C(OC1C#CCSCC#CC=C1)c1ccc2c(c1)C(=O)c1ccccc1C2=O | 0 |
CC(=O)NCCC1CN(C(=O)C=CI)c2ccccc21 | 0 |
C#CCC(C#C)N(CCc1ccsc1)Cc1ccccc1 | 0 |
CN1C(=O)C2C=C3CCCCC3=CC2N(C)C1=O | 0 |
c1ccc(C2=N[NH+]3C(=[S+][Fe-2]34[S-2][Fe-2]3([S+]=C5OC(c6ccccc6)=N[NH+]53)[S-2]4)O2)cc1 | 0 |
NN1C(c2ccccc2)=N[NH+]2C1=[S+][Fe-2]21[S-2][Fe-2]2([S+]=C3N(N)C(c4ccccc4)=N[NH+]32)[S-2]1 | 0 |
c1ccc2c(c1)NC1=[S+][Fe-2]3([S-2][Fe-2]4([S+]=C5Nc6ccccc6[NH+]54)[S-2]3)[NH+]12 | 0 |
c1ccc2c(c1)SC1=[S+][Fe-2]3([S-2][Fe-2]4([S+]=C5Sc6ccccc6[NH+]54)[S-2]3)[NH+]12 | 0 |
c1ccc(-c2nnc(SSSSc3nnc(-c4ccccc4)o3)o2)cc1 | 0 |
Nn1c(SSSSc2nnc(-c3ccccc3)n2N)nnc1-c1ccccc1 | 0 |
c1ccc2[nH]c(SSSSc3nc4ccccc4[nH]3)nc2c1 | 0 |
c1ccc2sc(SSSSc3nc4ccccc4s3)nc2c1 | 0 |
CC(=O)n1c(=S)n(C(C)=O)c2ccccc21 | 0 |
N=c1[nH]nc(-c2ccccc2O)o1 | 0 |
S=c1[nH]nc(-c2ccccc2Cl)o1 | 0 |
COc1ccc(N2NC(c3ccccc3)(c3ccccc3)C(C)C2=O)cc1 | 0 |
CC1C(=O)N(c2ccccc2)NC12CCCc1ccccc12 | 0 |
CC(c1cccs1)=[N+]1[N-]C(N)=[S+][AlH3-]12[OH+]B(c1ccccc1)[OH+]2 | 0 |
CC(c1ccccn1)=[N+]1[N-]C(N)=[S+][AlH3-]12[OH+]B(c1ccccc1)[OH+]2 | 0 |
CN1C(NC#N)=NP(=O)(O)C1(C)C.N | 0 |
CCCN.CCOP1(=O)N=C(NC#N)N(C)C1(C)C | 0 |
CCOP1(=O)N=C(NC(=N)N(CC)CC)N(C)C1(C)C | 0 |
CCOC(=O)NC(C(F)(F)F)(C(F)(F)F)P(=O)(OCC)OCC | 0 |
CCCCOP(C)(=O)C(NC(=O)OCC)(C(F)(F)F)C(F)(F)F | 0 |
CCOC(=O)NC(C(F)(F)F)(C(F)(F)F)P(=O)(OCC(C)C)OCC(C)C | 0 |
CCCCCCOP(=O)(OCCCCCC)C(NC(=O)OCC)(C(F)(F)F)C(F)(F)F | 0 |
COC(=O)NC(C(F)(F)F)(C(F)(F)F)P1(=O)OCCCO1 | 0 |
CCOC(=O)NC(N(C)C(C(C)C)P(=O)(OCC)OCC)(C(F)(F)F)C(F)(F)F | 0 |
CC(C)C(Cl)=NOC(NC(=O)P(=O)(c1ccccc1)c1ccccc1)(C(F)(F)F)C(F)(F)F | 0 |
COC(NC(=O)Nc1ccc(C)cc1)(C(F)(F)F)C(F)(F)F | 0 |
COC(NC(=O)Nc1ccccc1C)(C(F)(F)F)C(F)(F)F | 0 |
CCOC(=O)C(C(=O)OCC)C(NC(=O)Nc1cc(C(F)(F)F)ccc1OC)(C(F)(F)F)C(F)(F)F | 0 |
CC(C)C(Cl)=NOC(NC(=O)Nc1ccc(Cl)c(Cl)c1)(C(F)(F)F)C(F)(F)F | 0 |
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