smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cc1c2c(n3c(nc4ccccc43)c1C#N)N(c1ccc(Cl)cc1)CC2 | 0 |
Cc1c2c(n3c(nc4ccccc43)c1C#N)N(c1ccc(F)cc1)CC2 | 0 |
Cc1ccc(N2CCc3c(C)c(C#N)c4nc5ccccc5n4c32)cc1 | 0 |
CCCCCCN1CCc2c(C)c(C#N)c3nc4ccccc4n3c21 | 0 |
COc1cccc(N2CCc3c(C)c(C#N)c4nc5ccccc5n4c32)c1 | 0 |
COc1ccc(CCN2CCc3c(C)c(C#N)c4nc5ccccc5n4c32)cc1OC | 0 |
Cc1nc2ccc(F)cc2c2c1CCN2c1ccc(Cl)cc1 | 0 |
COc1cc(OC)c2nc(C)c3c(c2c1)NCC3 | 0 |
CCc1c(O)nc(Nc2nc3ccccc3[nH]2)nc1O | 0 |
Oc1nc(Nc2nc3ccccc3[nH]2)nc(O)c1-c1ccccc1 | 1 |
Oc1nc(Nc2nc3ccccc3[nH]2)nc2c1CCC2 | 0 |
Cc1nc(Nc2nc3ccccc3[nH]2)nc(O)c1CCO | 0 |
Cc1cc(Cl)nc(Nc2nc3ccccc3[nH]2)n1 | 0 |
Cc1nn(-c2ncc(C(=O)O)c(O)n2)c(O)c1CCO | 0 |
N=C(N)n1nc2c(c1O)CCC2 | 0 |
Cc1nc2ccc(Cl)cc2c(-n2ccnc2)c1CCn1ccnc1 | 0 |
Cc1nn(C(=N)N)c(O)c1CCO | 0 |
CC(=O)OC(OC(C)=O)c1c2ccccc2cc2ccccc12 | 0 |
CC(=O)OC(OC(C)=O)c1ccc2ccc3cccc4ccc1c2c34 | 0 |
O=C(C(=C(Br)I)c1ccccc1)c1ccccc1 | 0 |
Cn1c(=O)c2c(nc3sc4c(n32)C(=O)c2c(O)ccc(O)c2C4=O)n(C)c1=O | 0 |
Cn1c(=O)c2c(nc3sc4nc5ccccc5nc4n32)n(C)c1=O | 0 |
c1ccc2nc3c(nc2c1)sc1nc2ccccc2n13 | 0 |
O=C1c2ccccc2C(=O)c2c1sc1nc3ccccc3n21 | 0 |
OC1CSc2nc3ccccc3n2C1 | 0 |
N#Cc1cccc2c1Sc1ccccc1N2 | 0 |
COc1ccc(-c2[nH]c(-c3ccc(OC)cc3)c(-c3ccccn3)c2-c2ccccn2)cc1 | 0 |
c1ccc(-c2c(-c3cccs3)[nH]c(-c3cccs3)c2-c2ccccn2)nc1 | 1 |
CC(=O)OCC(C)(COC(C)=O)N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O | 0 |
CC(CO)(CO)N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O | 0 |
CC(CO)(CO)N1C(=O)C2C3C=CC(C3)C2C1=O | 0 |
O=C1NN(c2ccccc2)C(=O)C2C3c4ccccc4C(c4ccccc43)C12 | 0 |
N#Cc1c(S)nc2c(c1-c1cccc3ccccc13)CCCC2 | 1 |
CCc1cc(-c2cccc3ccccc23)c(C#N)c(S)n1 | 0 |
CCOC(=O)c1c(C)nc(S)c(C#N)c1-c1cccc2ccccc12 | 0 |
CCOC(=O)c1c(C)nc(S)c(C#N)c1-c1ccc(OC)cc1 | 0 |
CCOC(=O)c1c(C)nc(S)c(C#N)c1-c1ccco1 | 0 |
Cc1nc(S)c(C#N)c(C)c1C | 0 |
CCOC(=O)c1c(C)nc(S)c(C#N)c1-c1ccc(Cl)cc1 | 0 |
CCc1c(-c2ccccc2)nc(S)c(C#N)c1C | 0 |
COc1ccc(-c2c(C#N)c(S)nc3c2CCC3)cc1 | 1 |
CC(=O)OCC1OC(n2c(C)cc(-c3ccc(Cl)cc3)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(n2c(C)cc(-c3ccco3)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 1 |
CCc1cc(-c2ccc(OC)cc2)c(C#N)c(=S)n1C1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(n2c(C)cc(-c3cccc4ccccc34)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CCc1cc(-c2ccco2)c(C#N)c(=S)n1C1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CCOC(=O)c1c(-c2ccc(OC)cc2)c(C#N)c(=S)n(C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c1C | 0 |
Cc1cc(-c2ccco2)c(C#N)c(=S)n1C1OC(CO)C(O)C(O)C1O | 0 |
CCc1cc(-c2cccc3ccccc23)c(C#N)c(=S)n1C1OC(CO)C(O)C(O)C1O | 0 |
COc1ccc(-c2cc(C)n(C3OC(CO)C(O)C(O)C3O)c(=S)c2C#N)cc1 | 0 |
CCc1cc(-c2ccc(OC)cc2)c(C#N)c(=S)n1C1OC(CO)C(O)C(O)C1O | 0 |
O=c1c2ccccc2nc(NN=Cc2ccccc2O)n1-c1ccccc1 | 0 |
O=c1c2ccccc2nc(NN=Cc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1 | 0 |
COc1ccc(C=NNc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 | 0 |
CCOC(=O)Cc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12 | 0 |
Cc1cc(C)n(-c2nc3ccccc3c(=O)n2-c2ccccc2)n1 | 0 |
O=c1c2ccccc2n2c(=S)[nH]nc2n1-c1ccccc1 | 0 |
O=c1c2ccccc2nc(NN=Cc2ccc(Cl)cc2)n1-c1ccccc1 | 0 |
O=c1c2ccccc2n2c(-c3ccccc3O)nnc2n1-c1ccccc1 | 0 |
CN(C)c1ccc(C=NNc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 | 0 |
COc1cc(OC)c(C=NNc2nc3ccccc3c(=O)n2-c2ccccc2)c(OC)c1 | 0 |
COc1ccc(C=NNc2nc3ccccc3c(=O)n2-c2ccccc2)c(OCc2ccccc2)c1 | 0 |
O=c1c2ccccc2n2c(-c3ccc(O)cc3)nnc2n1-c1ccccc1 | 0 |
COc1c2cc(C(C)(C)C)cc1CSCc1cc(C(C)(C)C)cc(c1OC)CCCCC2 | 0 |
c1ccc2[nH]c(CSc3nc4ccccc4[nH]3)nc2c1 | 0 |
c1ccc2[nH]c(CSc3nc4ccccc4s3)nc2c1 | 0 |
c1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)cc1 | 0 |
Nn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccccc1 | 0 |
CCCc1cc(=O)oc2c3c(cc(OC(C)C)c12)OC(C)C(C)C3O | 0 |
O=C(Nc1ccc(C=Cc2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)Nc1ccc(C=Cc2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH] | 1 |
Nc1ccc(C=Cc2ccc(NS(=O)(=O)c3ccnc4c(O)c(C(=O)O)ccc34)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH] | 1 |
CC(C)=CCN1CC(C)Cn2c(=S)[nH]c3cccc1c32 | 1 |
CC(=O)NNC1=NN(C(C)=O)C2(S1)C(=O)Nc1ccccc12 | 0 |
O=C(C=Cc1ccccc1)CC(O)CC1CC=CC(=O)O1 | 0 |
CC1CC(OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)NN=C2CC3CCC2C3)cc1 | 0 |
O=C1OCC2(CO1)CC1C=CC2C1 | 0 |
O=C1c2ccccc2C(=O)C2OC12 | 0 |
OC1c2ccccc2C(O)C2OC12 | 0 |
c1ccc([Se]C2CCCCCCCCCCC23SCCCS3)cc1 | 0 |
N#CC1(O)CCCCCCCCCCC1 | 0 |
C=C1CCCCCCCCCCC1S(=O)c1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)OC2C3C=CC2C2CSCC32)cc1 | 0 |
Cc1ccc(S(=O)(=O)NN=CC2(c3ccccc3)c3ccccc3-c3ccccc32)cc1 | 0 |
Cc1ccc(S(=O)(=O)NN=CC2c3ccccc3-c3ccccc32)cc1 | 0 |
Cc1ccc(S(=O)(=O)NN=C2CCCOC2)cc1 | 0 |
COc1ccc2c(c1)CCC1C2CCC2(C)OC(=O)CCC12 | 0 |
Cc1ccc(S(=O)(=O)NN=C2CCC3(O)CC2(C)CCC2C3CC2(C)C)cc1 | 1 |
Cc1ccc(S(=O)(=O)NN=C2CCCCCCCCCCC2)cc1 | 0 |
Cc1ccc(S(=O)(=O)NN=C2CCCCCCCCCCC2CN(C)C)cc1 | 0 |
CSC1(SC)CCCCCCCCCCC1 | 0 |
CSCCCSC1=CCCCCCCCCCC1 | 0 |
CSCCCSC1CCCCCCCCCCC1=O | 0 |
OC1CCCCCCCCCCC1SCCCCl | 0 |
COC(=O)C1(C(=O)OC)CC(C)=C(C)SCCCS1 | 0 |
C=C1CCCCCCCCCC=C1SCCCSC | 0 |
C=C1CCCCCCCCCCC12SCCC2CCCCSC | 0 |
CCOC(=O)C1CC(C)=C(C)SCCCS1 | 0 |
COC(=O)C1CCCCCCCCCCC12SCCCS2 | 0 |
CS(=O)(=O)OCC1CCCCCCCCCCC12SCCCS2 | 0 |
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