smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCCCCCCCCCNC(=S)OCCCC | 0 |
CCCCCCCCCCCCNC(=S)OC | 0 |
CCCCCCCCCCCCNC(=S)OCCCC | 0 |
CCCCCCCCCCCOC(=S)NC(C)C | 0 |
CNC(=S)OCCC(C)CCCC(C)C | 0 |
CCCCNC(=S)OCCC(C)CCCC(C)C | 0 |
C=CCNC(=S)OCCCCCCCCCC | 0 |
Clc1cc2n[se]nc2cc1Cl | 0 |
Clc1cc(Cl)c2n[se]nc2c1 | 0 |
COC(=O)c1ccc2n[se]nc2c1 | 0 |
Nc1ccc2n[se]nc2c1 | 0 |
O=[N+]([O-])c1cc(C(F)(F)F)cc2n[se]nc12 | 0 |
CN(C)c1ccc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc1 | 0 |
CC(C)(C)c1cc(Cc2ccc(S(C)(=O)=O)cc2)c(O)c(C(C)(C)C)c1 | 0 |
CSc1ccc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc1 | 0 |
CC(C)(C)c1cc(Cc2ccc([N+](C)(C)C)cc2)c(O)c(C(C)(C)C)c1.COS(=O)(O)=[OH+] | 0 |
COc1c(C(=O)c2ccc([N+](=O)[O-])cc2)cc(C(C)(C)C)cc1C(C)(C)C | 0 |
CCCCCCP(=O)(OC)OC | 0 |
CCCCCCCCCCCCCP(=O)(OC)OC | 0 |
CCCCCCCCCCCCCCCCP(=O)(OC)OC | 0 |
Cc1cccc2c(O)cc(=O)oc12 | 0 |
CCCCCCCCCCCCCCC1OC(=O)c2ccccc21 | 0 |
Oc1ccccc1C=NCc1ccco1 | 0 |
Cc1cc2c(cn1)C(=O)OCC2 | 0 |
COCCOCCOCCOc1cccc2c1C(=O)c1c(OCCOCCOCCOC)cccc1C2=O | 0 |
COCCOCCOCCOc1cccc2c1C(=O)c1cccc(OCCOCCOCCOC)c1C2=O | 0 |
O=C1c2cccc3c2C(=O)c2c(cccc21)OCCOCCOCCOCCO3 | 0 |
CC1(C)CC(c2c[nH]c3ccccc23)=CC2=Nc3ccccc3C21O | 0 |
CC1=CC(C)(c2c[nH]c3ccccc23)CC(C)(C)c2c1[nH]c1ccccc21 | 0 |
O=C1C2c3[nH]c4ccccc4c3C3CCSCC3C2C(=O)N1c1ccccc1 | 0 |
Cc1[nH]c2c(C)c([N+](=O)[O-])c(C)c([N+](=O)[O-])c2c1[N+](=O)[O-] | 0 |
CCCCCCCCC1C(C)c2c([nH]c3ccccc23)C2C(=O)N(c3ccccc3)C(=O)C21 | 0 |
CC(C)C1CC2C(=O)N(c3ccccc3)C(=O)C2c2[nH]c3ccccc3c21 | 0 |
CCCCCCCCCC1C(C)c2c([nH]c3ccccc23)C2C(=O)N(c3ccccc3)C(=O)C21 | 0 |
CCOC(=O)C(C)(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12 | 0 |
CCOC(=O)C(C)(c1c(C)[nH]c2ccccc12)c1c(C)[nH]c2ccccc12 | 0 |
Cc1[nH]c2ccccc2c1C=Cc1c(C)[nH]c2ccccc12 | 0 |
Cn1cc(C(=O)C(Cl)=C(Cl)C(=O)O)c2ccccc21 | 0 |
Cc1[nH]c2ccccc2c1CCC(=NNc1ccccc1)c1ccccc1 | 0 |
COC(=O)C(CC(=O)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 | 0 |
Cc1c(C(=O)c2ccccc2C(=O)O)c2ccccc2n1C | 0 |
Cc1[nH]c2ccccc2c1-c1nnc(O)c2ccccc12 | 0 |
Oc1nc(-c2ccccc2)nc2cc(Cl)ccc12 | 0 |
O=C(c1ccccn1)c1nc(-c2ccc(Cl)c(Cl)c2)nc2ccc(Cl)cc12 | 0 |
COC(=O)c1nc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 | 0 |
CCNC1C2(CCCCC2)NC(=O)C12CCCCC2 | 0 |
COC(=O)c1cc(Cl)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1 | 0 |
O=[N+]([O-])c1ccc(C=Cc2ccc(C=Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1 | 0 |
CNC(=N)c1ncn(C2OC(CO)C(O)C2O)n1.Cl | 0 |
CN=C(NC)c1ncn(C2OC(CO)C(O)C2O)n1.Cl | 0 |
N=C(NCC(=O)O)c1ncn(C2OC(CO)C(O)C2O)n1 | 0 |
Cl.OCC1OC(n2cnc(C3=NCCCN3)n2)C(O)C1O | 0 |
Cl.OCC1OC(n2cnc(C3=NCC(O)CN3)n2)C(O)C1O | 0 |
Cl.N=C(N)c1csc(C2OC(CO)C(O)C2O)n1 | 0 |
Nc1ncnc2c1nc(Br)n2C(C=O)OC(C=O)CO | 0 |
Cl.N=C(N)c1ncn(C2OC(CO)C(O)C2O)n1 | 0 |
O=C1CCCCC1=O | 0 |
O=CC(=O)c1ccccc1 | 0 |
Br.COC1=Cc2ccnc3c(O)c4ccccc4c(c23)C1=O | 0 |
C=CCc1c(O)c2c(c3oc(=O)cc(C)c13)CC(C)O2 | 0 |
CCOC(=O)C1CCn2c(nc3c2c(=O)n(C)c(=O)n3C)S1 | 0 |
CCOC(=O)C1CCn2c(nc3c(=O)n(C)c(=O)n(C)c32)S1 | 0 |
COC1=CC(C)C2CC3OC(O)CC4C(C)C(=O)C(O)C(C2(C)C1=O)C34C | 0 |
CCOC(=O)NC(=O)c1cn(CCN2CCN(C(=O)CCCCCCCCCCNc3ncnc4c3ncn4C3OC(CO)C(O)C3O)CC2)c(=O)[nH]c1=O | 0 |
CC(Sc1ccccc1)C(CO)(CO)[N+](=O)[O-] | 0 |
Cc1cc(C)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1 | 0 |
c1ccc(CN(Cc2ccccn2)Cc2ccccn2)cc1 | 0 |
CCCCCC1OC(=O)C(=C2CCC(CCCC)O2)C(=O)C1O | 0 |
CC1=CC2c3c([nH]c4ccccc34)C(c3c[nH]c4ccccc34)C2CC1 | 0 |
OCc1cc[te]c1 | 0 |
OCc1c[te]c(-c2ccccc2)c1 | 0 |
COc1ccc(Br)c(C(=O)N2CCc3ccccc32)c1N | 0 |
COc1cc2ccnc3c2c(c1OC)CC1CC(O)C(OC)CC31.Cl | 0 |
CC(=O)c1cc2c3c(c1)c1cc4c(cc1c(=O)n3CC2)OCO4 | 0 |
CC1Oc2ccc(C(=O)CC(C(=O)O)c3ccc4c(c3)OCO4)cc2O1 | 0 |
COc1cc(-c2nccc3cc(OC)c(OC)cc23)ccc1O.Cl | 0 |
COc1cc2cc[n+]3c4cc(OC)c(OC)cc4c(C)cc3c2cc1OC.[Cl-] | 0 |
COc1ccc(Br)c(CN2CCc3ccccc32)c1OS(=O)(=O)c1ccc(C)cc1.Cl | 0 |
COc1cccc(C(=O)N2CCc3ccccc32)c1OC | 0 |
O=c1c2cc3c(cc2c2cccc4c2n1CCC4)OCO3 | 0 |
COc1ccc2ccc3c(c2c1)CN1CCc2cc(OC)c(OC)cc2C1C3 | 0 |
Nc1cc(O)nc(SC2=NC(N)CC(O)C2)n1 | 0 |
CCN(CC)CCNC(=O)c1nn(C)c(=S)[nH]c1=S | 0 |
O=C(O)CNc1cc(-c2ccccc2)nc(NCC(=O)O)n1 | 0 |
CCOC(=O)C1Cc2c(ccc(OC)c2OC)C(=O)C1N | 0 |
COc1ccc2c(c1OC)C(=O)c1cnccc1C2=O | 1 |
O=C1CCC(=O)c2c1c(O)c1ccncc1c2O | 0 |
N=C1NC(=N)C(=Cc2ccccc2[N+](=O)[O-])C(=O)N1 | 0 |
CCOc1ccc(C=C2C(=N)NC(=N)NC2=O)cc1OCC | 0 |
COC(=O)C1CSC(c2csc(CCN)n2)=N1 | 0 |
CCOC(=O)CCn1cnc(=N)[nH]1 | 0 |
COc1ccc2c(c1)C(=O)c1ccc(OC)cc1C2=S | 0 |
Cc1c(C)c([N+](=O)[O-])c2c(c1N)C(=O)c1ccccc1C2=O | 0 |
O=C1c2ccccc2C(=O)c2cc3c(cc21)CS(=O)C3 | 0 |
Cc1cc2c(c3nocc13)C(=O)c1ccccc1C2=O | 0 |
CC1(C=O)C(=O)CCC2(C)C3CC(=O)OC3CCC12 | 0 |
CC(=O)SCCC1c2[nH]c3ccccc3c2CCN1O | 0 |
COc1cc2ccnc3c2c(c1OC)C(=O)C3=C(SC)SC | 0 |
N#CC(C#N)c1ccc(C(=O)N2CCCC2CO)cc1 | 0 |
COc1c2c3c(c(OC)c1OC)-c1ccc(O)cc1C3=NCC2 | 0 |
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