smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(=O)Nn1c(=S)[nH]c2ccccc21 | 0 |
CNC(=O)Nn1c(SC)nc2ccccc21 | 0 |
CC(C)(C)C1=NC(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O1 | 0 |
COc1c(C(=O)CC2c3c(cc4oc(C)cc(=O)c4c3OC)OC(=N)C2c2nc3ccccc3[nH]2)c(O)c(OC)c2occc12 | 1 |
COC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SC(=C4SCCS4)S3)S2)S1 | 0 |
O=C1c2ccccc2C(=O)N1CCSCC(CO)SCCN1C(=O)c2ccccc2C1=O | 0 |
CN(C)CCCSCC(COc1nccc(-c2ccc(-c3ccc(-c4ccnc(OCC(CSCCCN(C)C)SCCCN(C)C)n4)s3)s2)n1)SCCCN(C)C | 1 |
O=C1c2ccccc2C(=O)N1CCCSCC(CO)SCCCN1C(=O)c2ccccc2C1=O | 0 |
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2NC(Cc3c[nH]c4ccccc34)C(=O)O2)cc1 | 0 |
CCC1=NC(NN=Cc2ccccc2O)=NC1=Cc1ccccc1O | 0 |
CCC1=NC(NN=Cc2ccco2)=NC1=Cc1ccccc1O | 0 |
CCC1=NC(NN=Cc2ccco2)=NC1=Cc1ccco1 | 0 |
CCOC(=O)Nc1[nH]c(C)c(Cc2ccccc2)c1C#N | 0 |
Cc1nc2c3c(Cc4ccccc4)c(C)[nH]c3ncn2n1 | 0 |
CC(=O)OC1C#CC=CC#CCC2C(=O)NC12 | 0 |
CC(=O)OC1C#CC=CC#CCC2C(=O)N(C(=O)OC(C)(C)C)C12 | 0 |
O=C(O)CN1C(=O)c2ccc(NC(=O)C(=O)O)cc2S1(=O)=O | 0 |
CCOC(=O)CN1C(=O)c2ccc(NC(=O)C(=O)O)cc2S1(=O)=O | 0 |
CCOC(=O)CN1C(=O)c2c(NC(=O)C(=O)O)cccc2S1(=O)=O | 0 |
CCOC(=O)CCN1C(=O)c2c(NC(=O)C(=O)O)cccc2S1(=O)=O | 0 |
CCOC(=O)C1(C#N)C(C#N)(C#N)C1(C#N)C#N | 0 |
N#CC1(C#N)C(C#N)(C#N)C1(C#N)C(N)=O | 0 |
N#CC(C#N)=C1C(C#N)=C(N)NC12OCCO2 | 0 |
N#CC(C#N)=C1C(=O)NC(N)=C1C#N | 0 |
CCOC(=O)C1(C#N)C2(C#N)C(=N)NC(ON=C(C)C)(ON=C(C)C)C21C#N | 0 |
N#CC12C(=O)N3C(=NC(c4ccco4)NC3c3ccco3)C1(C#N)C(c1ccco1)NC1=C2CCCC1 | 0 |
COC(=O)c1c(C#N)c(N)nc2c1CCC2 | 0 |
CCOC(=O)C=C(C)Nc1nc2c(c(C(=O)OC)c1C#N)CCCC2 | 0 |
CC1=C(C)C2(C#N)C(=O)N3C(=NC(c4ccccc4)NC3c3ccccc3)C2(C#N)C(c2ccccc2)N1 | 0 |
Cc1cc2c(O)nnc(N)c2c(N)n1 | 0 |
COC1(OC)NC(=N)C2(C#N)C(c3ccccc3)NC3=C(CCC3)C12C#N | 0 |
N#CC12C(=O)NC(=N)C1(C#N)C(c1ccco1)NC1=C2CCCC1 | 0 |
CC1=C(C)C2(C#N)C(=O)N3C(=NC(c4ccco4)NC3c3ccco3)C2(C#N)C(c2ccco2)N1 | 0 |
N#CC12C(=O)N3C(=NC(c4ccccc4)NC3c3ccccc3)C1(C#N)C(c1ccccc1)NC1=C2CCCC1 | 0 |
N#CC12C(=O)N3C(=NC(c4ccccc4)NC3c3ccccc3)C1(C#N)C(c1ccccc1)NC1=C2CCC1 | 0 |
COc1ccc(C2NC3=C(CCCC3)C3(C#N)C(=O)NC(=N)C23C#N)cc1 | 0 |
N=C1OC(CN2CCN(c3ccccc3)CC2)CN1C(=O)Nc1ccccc1 | 0 |
O=C(Nc1ccccc1)N1CC(CN2CCN(c3ccccc3)CC2)OC1=O | 0 |
O=C(NC1=NCC(CN2CCN(c3ccccc3)CC2)O1)Nc1ccccc1 | 0 |
CCN(CC)CCn1[nH]c(=N)c2nc3cc(Cl)ccc3nc21 | 0 |
N=c1[nH][nH]c2nc3ccc(C(F)(F)F)cc3nc12 | 0 |
CN(C)CCn1[nH]c(=N)c2nc3cc(C(F)(F)F)ccc3nc21 | 0 |
Cc1cc2nc3[nH][nH]c(=N)c3nc2cc1C | 0 |
N#Cc1nc2ccccc2nc1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | 0 |
Cc1cc2c(cc1C)[n+](=O)[c-](C#N)c(N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)[n+]2[O-] | 0 |
Cc1cc(O)nc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1 | 0 |
C=C(C(=O)O)C1CCC(CCC=C(C)CCC=C(C)CCC=C(C)C)CO1 | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6ccc([N+](=O)[O-])cc6)c(C(=O)O)c5)c5cc(Cl)c(OCc6ccc([N+](=O)[O-])cc6)c(C(=O)O)c5)CCC4(C)C3CCC12C | 0 |
COC(=O)c1ccc(CON=C(c2ccccc2)c2ccccn2)cc1 | 0 |
COC(=O)c1ccc(CON=C(c2ccccc2)c2ccncc2)cc1 | 0 |
COC(=O)c1ccc(CON=C(c2ccccc2)c2cccnc2)cc1 | 0 |
CNc1ccc([N+](=O)[O-])cc1C(=O)N1CCCC1CO | 0 |
CNc1ccc(N)cc1C(=O)N1CCCC1CO | 0 |
CNc1cc(Cl)ccc1C(=O)N1CCCC1CO | 0 |
CNc1ccc(Cl)cc1C(=O)N1CCCC1CO | 0 |
CNc1cc(OCc2ccccc2)c(OC)cc1C(=O)N1CCCC1CO | 0 |
O=C1Nc2cc(Cl)ccc2C(=O)N2CCCC12 | 0 |
O=C1Nc2ccc(Cl)cc2C(=O)N2CCCC12 | 0 |
Nc1ccc2c(c1)C(=O)N1CCCC1C(=O)N2 | 0 |
COc1cc2c(cc1OCc1ccccc1)NC(=O)C1CCCN1C2=O | 0 |
COCOC1CC2C(=O)Nc3ccccc3C(=O)N2C1 | 0 |
COCN1C(=O)C2CCCN2C(=O)c2cc([N+](=O)[O-])ccc21 | 0 |
COCN1C(=O)C2CCCN2C(=O)c2cc(N)ccc21 | 0 |
COCN1C(=O)C2CCCN2C(=O)c2ccc(Cl)cc21 | 0 |
COCN1C(=O)C2CCCN2C(=O)c2cc(Cl)ccc21 | 0 |
COCN1C(=O)C2CCCN2C(=O)c2cc(OC)c(Cc3ccccc3)cc21 | 0 |
COCOC1CC2C(=O)N(COC)c3ccccc3C(=O)N2C1 | 0 |
COCN1C(=O)C2CC(O)CN2C(=O)c2ccccc21 | 0 |
COCN1C(=O)C2CC(OCC=CCBr)CN2C(=O)c2ccccc21 | 0 |
CCOC(=O)c1sc2nc(SC)nc3c2c1NCN3C | 0 |
CCOC(=O)c1sc2nc(SC)nc3c2c1NCN3C1CC1 | 0 |
CCOC(=O)c1sc2nc(SC)nc3c2c1NCN3c1ccccc1Cl | 0 |
CSc1nc2c(c(N(C)C)n1)C=Nn1c(nc3ccccc31)S2 | 1 |
CSc1nc(Cl)c2c(n1)Sc1nc3ccccc3n1N=C2 | 0 |
CSc1nc(Cl)c2c(n1)Sc1nc3ccccc3n1C2O | 0 |
CSc1nc2c(c(N(C)C)n1)C(O)n1c(nc3ccccc31)S2 | 0 |
CSc1nc(Cl)c2c(n1)Sc1nc3cc4c(cc3n1C2O)OCCO4 | 0 |
COc1cc2nc3n(c2cc1OC)C(O)c1c(Cl)nc(SC)nc1S3 | 0 |
CSc1nc(Cl)c2c(n1)Sc1nc3cc4c(cc3n1C2O)OCO4 | 0 |
O=c1c(=Cc2ccccn2)sc2nc3cc4c(cc3n12)OCCO4 | 0 |
CNc1nc(SC)nc2c1c(=N)[nH]n2C | 0 |
CSc1nc(Nc2ccccc2Cl)c2c(=N)[nH]n(C)c2n1 | 0 |
CSc1nc(Nc2cccc(C(F)(F)F)c2)c2c(=N)[nH]n(C)c2n1 | 0 |
CCOC(=O)c1[nH]c2nc(SC)nc(NC)c2c1N | 0 |
CCOC(=O)c1[nH]c2nc(SC)nc(Nc3ccccc3Cl)c2c1N | 0 |
CSc1ncc2c(n1)sc1c(=O)n(-c3ccccc3)cnc12 | 0 |
O=c1c2sc3nc(NCCN4CCCCC4)ncc3c2ncn1-c1ccccc1 | 0 |
CN1CCN(c2ncc3c(n2)sc2c(=O)n(-c4ccccc4)cnc23)CC1 | 0 |
CCOC(=O)c1sc2nc(SC)nc(N3CCCCC3)c2c1N | 0 |
c1ccc(COc2nc3cc(C45CC6CC(CC(C6)C4)C5)ccc3[nH]2)cc1 | 0 |
O=C(c1ccccc1)n1c(Cc2ccccc2)nc2cc(C34CC5CC(CC(C5)C3)C4)ccc21 | 0 |
Clc1ccccc1-c1nc2cc(C34CC5CC(CC(C5)C3)C4)ccc2[nH]1 | 0 |
Clc1ccc(-c2nc3cc(C45CC6CC(CC(C6)C4)C5)ccc3[nH]2)cc1 | 0 |
Cc1cn(CC2=NCCN2)c(=O)[nH]c1=O.Cl | 0 |
Cc1cn(CC2=NCC(C)N2)c(=O)[nH]c1=O.Cl | 0 |
Cc1cn(CC2=NCC(C)(C)N2)c(=O)[nH]c1=O.Cl | 0 |
Cc1cn(CC2=NC3CCCCC3N2)c(=O)[nH]c1=O.Cl | 0 |
Cc1cn(CC2=NCCCN2)c(=O)[nH]c1=O.Cl | 0 |
Cc1cn(CC2=NCC(C)(C)CN2)c(=O)[nH]c1=O.Cl | 0 |
CCC1CCN=C(Cn2cc(C)c(=O)[nH]c2=O)N1.Cl | 0 |
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