smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCNCC(O)COc1ccc2c(c1)[n+]([O-])nc(N)[n+]2[O-].Cl | 0 |
Nc1n[n+]([O-])c2cc([N+](=O)[O-])ccc2[n+]1[O-] | 0 |
CCNCC(O)c1ccc(N)c([N+](=O)[O-])c1.Cl | 0 |
CC(=O)Nc1ccc2nncnc2c1 | 0 |
Cc1cc(=O)c2c(O)cc(O)c(C3CCN(C)CC3O)c2o1 | 1 |
CCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC.[NaH] | 0 |
CC(NC(=O)C(=O)NN=C1CC(c2ccccc2)Oc2ccccc21)c1ccccc1 | 0 |
CC(NC(=O)C(=O)NN=C1CC(c2ccccc2)Sc2ccccc21)c1ccccc1 | 0 |
CNC(=S)NN=C1CC(c2ccccc2)Oc2ccccc21 | 0 |
CC(=O)OCC1OC(NC(=S)NN=C2CC(c3ccccc3)Oc3ccccc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
NNC(=S)NC1CC(c2ccccc2)Oc2ccccc21 | 0 |
O=C(NNC(=S)NC1CC(c2ccccc2)Oc2ccccc21)c1ccccc1 | 0 |
S=C(NN=Cc1ccccc1)NC1CC(c2ccccc2)Oc2ccccc21 | 0 |
Cn1c(=N)[nH]c2c3ccc(O)nc3ccc21 | 0 |
COc1ccc(C(c2ccc3cccnc3c2O)c2oc(CO)cc(=O)c2O)cc1 | 0 |
Cn1c(=O)c2nc3c(nc2n(C)c1=O)oc1ccccc13 | 0 |
O=C1CCSC2=C1SCc1sccc12 | 0 |
O=C(O)C1=C(Cl)c2ccccc2S1(=O)=O | 0 |
Cl.O=C(CSc1ncn[nH]1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-] | 0 |
Cc1nn(-c2ccccc2)c(-c2ccccc2[N+](=O)[O-])c1CC#N | 0 |
[N-]=[N+]=NC1=CCCCCC(=O)C1 | 0 |
COC1=CC(=O)C(Br)=CC1=O | 0 |
COC(=O)c1ccccc1OCc1cc(=O)oc2ccc(C)cc12 | 0 |
CCOC(=O)C(C)c1c(C(=O)c2ccc(C)nc2)c2ccccc2n1C | 0 |
C[N+](C)(C)CC1CCC(C[N+](C)(C)C)C1=O.[I-] | 0 |
CC(COc1ccccc1)=NNC(N)=S | 0 |
CC(CCc1ccccc1)=NNC(N)=S | 0 |
O=C(C=Cc1ccccc1)C=Cc1ccccc1 | 0 |
CN1CCC(=O)C(=Cc2ccccc2)C1.Cl | 0 |
CCCCCCCCCCCCCCCCCCOCC(CCP(=O)(CP(=O)(O)O)Oc1ccccc1)OCCCCCCCCCCCCCCCCCC | 0 |
CC1OC=CC(=O)C1O | 0 |
CC(C)(C)C1CCC(C[Se]c2ccccc2)([N+](=O)[O-])CC1 | 0 |
COC1CCC(O)C(CO)O1 | 0 |
COC1CCC(OS(C)(=O)=O)C(CO)O1 | 0 |
COC1CC2(C[Si](C)(C)C)OC(=O)OC2C(C)O1 | 0 |
CC1(C)OCC(C2OC3OC(C)(C)OC3C2=O)O1 | 0 |
O=[N+]([O-])C1(C[Se]c2cccc(C(F)(F)F)c2)CCCCC1 | 0 |
COC1C=CC(O)C(CO)O1 | 0 |
COC1OC2=CCC3C(=O)N(c4ccccc4)C(=O)C3C2C(OCc2ccccc2)C1OCc1ccccc1 | 0 |
CC(C)(C)C1CCC(C[Se]c2ccc(Cl)cc2)([N+](=O)[O-])CC1 | 0 |
COC1OC2=CCC3C(=O)NC(=O)C3C2C(OCc2ccccc2)C1OCc1ccccc1 | 0 |
COC1CCC=C(C=O)O1 | 0 |
COC1OC2=CCC3C(=O)NC(=O)C3C2C(OC)C1OC | 0 |
COC1OC2COC(c3ccccc3)OC2C(OS(=O)(=O)c2ccc(C)cc2)C1OS(=O)(=O)c1ccc(C)cc1 | 0 |
COC1OC2COC(c3ccccc3)OC2C2OC12 | 0 |
COC1CC(O)C2OC(c3ccccc3)OCC2O1 | 0 |
COC1CC(OC)C2OC(c3ccccc3)OCC2O1 | 0 |
COC1CC(OC)C(O)C(CO)O1 | 0 |
COC(=O)Sc1c2sc(C(=O)OC)c(C)c2n2ccccc12 | 0 |
CCOC(=O)c1sc2c(C(=O)OCC)c3ccccn3c2c1C | 0 |
CCOC(=O)c1c2c(n3ccc(C)cc13)C(=O)C(c1ccc([N+](=O)[O-])cc1)S2 | 0 |
COC(=O)c1sc2c(SC#N)c3ccccn3c2c1C | 0 |
CCOC(=O)c1c2c(n3ccccc13)C(=O)C(C)(C(=O)OCC)S2 | 1 |
CCOC(=O)c1sc2c(C(=O)OCC)c3cc(C)ccn3c2c1N | 0 |
CCOC(=O)c1sc2c(C(=O)OCC)n3cc(C)cc(C)c3c2c1O | 0 |
C1CCC(OCc2nnn3c2CCC3)OC1 | 0 |
CC(=O)OCc1nnn2c1CCC2 | 0 |
CC(C)NC(=O)OCc1nnn2c1CCC2 | 0 |
CN1C(=O)OC2CCC=CCCC2C1c1ccccc1 | 0 |
c1ccc2c(c1)SCCc1nncn1-2 | 0 |
O=[N+]([O-])c1ccc2c(c1)OCCOCCOc1ccc([N+](=O)[O-])cc1OCCOCCO2 | 0 |
CC(=O)OC1CCC2OOC1O2 | 0 |
OC1CCC2OOC1O2 | 0 |
O=C(OC1CCC2OOC1O2)c1ccc([N+](=O)[O-])cc1 | 0 |
O=C1CCC2=C1CC1CCCOC1O2 | 0 |
CCOC12OC3=C(CC1CC1=C(CCC1=O)O2)C(=O)CC3 | 0 |
CC(=O)OC1=C(CC2CCCC2=O)C(=O)CC1 | 0 |
COC(=O)c1c(C)oc2ccc(OC(C)=O)cc12 | 0 |
N#CC1(N2CCCC2)CCC2(CC1)OCCO2 | 0 |
CN(C)C1(C#N)CCC2(CC1)OCCO2 | 0 |
C=CCCCC(C#N)(c1ccccc1)N(C)C | 0 |
C=CCCCC(C#N)(c1ccccc1)N1CCCC1 | 0 |
ClC1CCC2OOC1O2 | 0 |
ClC1c2ccccc2C2(c3ccccc3)OOC1(c1ccccc1)O2 | 0 |
COC(=O)C1C2CC3C(OC(=O)C31)C2I | 0 |
CCOC(=S)C=Cc1ccccc1 | 0 |
CCOC(F)(F)C=Cc1ccccc1 | 0 |
COC(=S)C12CC3CC(CC(C3)C1)C2 | 0 |
COC(F)(F)C12CC3CC(CC(C3)C1)C2 | 0 |
CNC1=Nc2ccc(Cl)cc2C2(c3ccccc3)N(C1)OC(=O)N2C.Cl | 0 |
CN1C(=S)C2=C(c3ccccc3)N(C)C(=S)C2=C1c1ccccc1 | 1 |
CC1=C(C(=O)CC(=O)C(=O)Nc2ccccc2C(F)(F)F)Sc2ccccc2N1 | 0 |
Cc1cccc(C)c1NC(=O)C(=O)Cc1nc2ccccc2s1 | 0 |
CC(C)c1cccc(C(C)C)c1N1C(=O)C(=O)C(c2nc3ccccc3o2)C(=O)C1=O | 0 |
Cc1ccc(C)c(N2C(=O)C(=O)C(c3nc4ccccc4s3)C(=Nc3cccc4c(O)nnc(O)c34)C2=O)c1 | 0 |
O=C(Cc1nc2ccccc2s1)C(=O)Nc1cccc(Cl)c1 | 0 |
CCOc1ccccc1N1C(=O)C(=O)C(c2nc3ccccc3o2)C(=NN)C1=O | 0 |
N#CCC(=O)NN=C1C(=O)N(c2cc(Cl)ccc2Cl)C(=O)C(=O)C1c1nc2ccccc2s1 | 0 |
NN=C1C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C(=O)C1c1nc2ccccc2o1 | 0 |
O=C(Cc1nc2ccccc2o1)C(=O)Nc1cccc(C(F)(F)F)c1 | 0 |
O=C(Cc1nc2ccccc2s1)C(=O)Nc1ccc(Cl)cc1 | 0 |
Cc1cccc(C)c1N1C(=O)C(=O)C(c2nc3ccccc3s2)C(=NN)C1=O | 0 |
CCOC(=O)C(=O)Nc1nc2c(OCC)cccc2s1 | 0 |
COc1ccc2nc(NC(=O)C(=O)C(C#N)c3ccc([N+](=O)[O-])cc3)sc2c1 | 0 |
CCOc1cccc2sc(=N)[nH]c12 | 0 |
O=C(CC(=O)C1CCOC1=O)C(=O)Nc1cccc(Cl)c1 | 0 |
COc1ccc2nc(NC(=O)C(=O)C(C#N)c3ccc(CC#N)cc3)sc2c1 | 0 |
Cc1ccc(NC(=O)C(=O)CC(=O)C2CCOC2=O)c(C)c1 | 0 |
Cc1ccccc1NC(=O)C(=O)CC(=O)C1CCOC1=O | 0 |
O=C(CC(=O)C1CCOC1=O)C(=O)Nc1ccc(Cl)cc1 | 0 |
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