smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
C[PH](C)(C)[Ir-3]1([PH](C)(C)C)([PH](C)(C)C)[OH+]C(=O)C2CCCCN21.[Cl-] | 0 |
C[PH](C)(C)[Ir-3]1([PH](C)(C)C)([PH](C)(C)C)[OH+]C(=O)c2cccc[n+]21.[Cl-] | 0 |
CC(O)C1N[Ir-3]([PH](C)(C)C)([PH](C)(C)C)([PH](C)(C)C)[OH+]C1=O.[Cl-] | 0 |
CC(=O)C=c1[nH]c(=CC=Cc2ccccc2)c(=O)n1C=C1C(=O)Oc2ccccc2C1=O | 0 |
CCOC(=O)C(=CN1CCNC1=S)C(=O)OCC | 0 |
COc1cccc(C=C2SC(=S)N(C=C3C(=O)Oc4ccccc4C3=O)C2=O)c1O | 0 |
N#CC(C#N)=CNC(=S)c1ccncc1 | 0 |
CC(=O)N=C1N(C)C(=Cc2ccc(Cl)cc2Cl)C(=O)N1C=C1C(=O)Oc2ccccc2C1=O | 0 |
CCOP(=O)(OCC)C(=Cn1c(=S)[nH]c2ccccc21)C(=O)OC | 0 |
CC(=S)NC=C(C(N)=O)C(N)=O | 0 |
Cc1csc(NC=C2C(=O)Oc3ccccc3C2=O)n1.Cl | 0 |
COc1ccccc1C=C1SC(=S)N(C=C2C(=O)Oc3ccccc3C2=O)C1=O | 0 |
CC(=O)N=C1N(C)C(=Cc2cccc(Cl)c2Cl)C(=O)N1C=C1C(=O)Oc2ccccc2C1=O | 0 |
CC(=O)N=C1N(C)C(=Cc2ccc(NC(C)=O)cc2)C(=O)N1C=C1C(=O)Oc2ccccc2C1=O | 0 |
COc1ccc(C=C2C(=O)N(C=C3C(=O)Oc4ccccc4C3=O)C(=NC(C)=O)N2C)cc1OC | 0 |
CC(=O)NC1=NC(=Cc2ccc(Cl)cc2)C(=O)N1C=C1C(=O)Oc2ccccc2C1=O | 0 |
CC(=O)N=C1N(C)C(=Cc2ccccc2Cl)C(=O)N1C=C1C(=O)Oc2ccccc2C1=O | 0 |
CC(=O)N=C1N(C)C(=Cc2ccc(OC(C)=O)cc2)C(=O)N1C=C1C(=O)Oc2ccccc2C1=O | 0 |
O=C1Oc2ccccc2C(=O)C1=CN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S | 0 |
O=C1Oc2ccccc2C(=O)C1=CN1C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)SC1=S | 0 |
N#CC(C#N)=CNC(N)=S | 0 |
CCOC(=O)C(=CNC(=S)Nc1ccc(OCC)cc1)C(=O)c1ccccc1 | 0 |
NC(=O)C(=CNC(=S)Nc1ccccc1)C(N)=O | 0 |
NC(=O)C(=CNC(N)=S)C(N)=O | 0 |
CCOC(=O)C(=O)C(=CNC(=S)c1ccncc1)C(=O)OCC | 0 |
C=CCNC(=S)NC=C(C(=O)OCC)C(=O)C(=O)OCC | 0 |
C=CCNC(=S)NC=C(C(N)=O)C(N)=O | 0 |
N#CC(=Cn1c(=S)[nH]c2ccccc21)C(N)=O | 0 |
N#CC(=CNC(=S)NCc1ccccc1)C(N)=O | 0 |
CCOC(=O)C(=Cn1c(=O)sc2ccccc21)C(=O)c1ccccc1 | 0 |
CCOC(=O)C(=CNC(=S)Nc1c(CC)cccc1C(C)(C)C)C(=O)c1ccccc1 | 0 |
CCOP(=O)(OCC)C(=Cn1ccc(=O)[nH]c1=S)C(=O)OC | 0 |
CCOC(=O)C(=CNC(=S)Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1 | 0 |
CCOC(=O)C(=O)C(=CNC(=S)Nc1ccccc1Cl)C(=O)OCC | 0 |
N#CC(=Cn1ccc(=O)[nH]c1=S)C(N)=O | 0 |
C=CCNC(=S)NC=C(C#N)C(N)=O | 0 |
Cc1c(CCCl)c(=O)n2c([nH]c3ccccc32)c1C#N | 0 |
COCCc1c(C)c(C#N)c2n(C)c3ccccc3n2c1=O | 0 |
Cc1c(CCCl)c(N=[N+]=[N-])n2c(nc3ccccc32)c1C#N | 0 |
Cc1c(CCCl)c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)n2c(nc3ccccc32)c1C#N | 0 |
Cc1c(CCN=P(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)n2c([nH]c3ccccc32)c1C#N | 0 |
Cc1c2c(n3c(nc4ccccc43)c1C#N)SCC2 | 0 |
Cc1c(CCN2CCOCC2)c(N2CCOCC2)n2c(nc3ccccc32)c1C#N | 0 |
Cc1c2c(n3c(nc4ccccc43)c1C#N)NCC2 | 0 |
CSc1nc(C)c(CCOC(C)=O)c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)n1 | 0 |
CSc1nc(C)c2c(n1)SCC2 | 0 |
Cc1nc2[nH]ccn2c(=O)c1CCO | 0 |
O=c1c2c(nc3[nH]ccn13)CCC2 | 0 |
CCOC(=O)c1cnc2[nH]ccn2c1=O | 0 |
O=C(O)c1cnc2[nH]ccn2c1=O | 0 |
Cc1ccc(S(=O)(=O)n2ccn3c(=O)cc(C)nc23)cc1 | 0 |
Cc1cc(O)c2c(c1)C(C1c3cccc(O)c3C(=O)c3c(O)cc(C)cc31)c1cccc(O)c1C2=O | 0 |
Cc1cc(O)c2c(c1)C(C1OC(CO)C(O)C(O)C1O)c1cc(O)cc(O)c1C2=O | 0 |
O=C1c2c(O)cc(O)cc2C(C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21 | 0 |
O=C(O)c1cc(O)c2c(c1)C(C1c3cccc(O)c3C(=O)c3c(O)cc(C(=O)O)cc31)c1cccc(O)c1C2=O | 0 |
CC(=O)OCc1cc(OC(C)=O)c2cc3c(OC(C)=O)cccc3c(OC(C)=O)c2c1 | 0 |
O=C1c2c(O)cccc2Cc2cc(CO)cc(O)c21 | 0 |
O=C1c2cccc(O)c2Cc2c(O)cc(CO)cc21 | 0 |
O=C(O)c1cc(O)c2c(c1)Cc1cccc(O)c1C2=O | 0 |
C=C(C)C(CC=C(C)C)CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(Cc3ccc(O)c(O)c3)=C1O)C2=O | 0 |
COc1ccc(C2Oc3c(cccc3-c3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(=O)C2O)cc1O | 0 |
CCCCCCCCC=CCCCCCCCC1CC(O)C(=O)O1 | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C | 1 |
CN(C)c1ccc(C=C2N=C(c3ccccc3)OC2=O)cc1 | 0 |
Cc1ccccc1C=C1N=C(c2ccccc2)OC1=O | 0 |
Cc1ccccc1C1=NC(=Cc2c(O)ccc3ccccc23)C(=O)O1 | 0 |
COC(C)(C)C1=CCC(C)CC1 | 0 |
COC(C)(C)C1(O)CCC(C)CC1=O | 0 |
C=CCOC(C)(C)C1=CCC(C)CC1 | 0 |
CC(C)=CCCC(C)=CCOC(C)(C)C1=CCC(C)CC1.CC(C)=CCCC(C)=CCOC1CC(C)CCC1=C(C)C | 0 |
CC(C)=CC1CC(C)C2(CCC3(C)CC4C5C(=CCC32)C(=O)OC5CC4(C)O)O1 | 0 |
CC1=CC2OC3CC(O)C(C)(C2(C)CC1=O)C31CO1 | 0 |
CC12c3ccc4c(c3C(=O)c3occ(c31)C(O)CC2O)CCC4=O | 0 |
COC1C(O)c2coc3c2C(C)(c2ccc4c(c2C3=O)CCC4=O)C1O | 0 |
CC(C)(O)C1OC2CCC3(C)C(O)(CCC4Cc5c([nH]c6ccccc56)C43C)C2=CC1=O | 0 |
O=C(Nc1ccccn1)C(=CC(=O)c1ccc(Cl)cc1)Nc1ccccc1 | 0 |
COc1ccc(NC(=O)C(O)=CC(=O)c2ccccc2)cc1 | 0 |
COC(=O)C(=CC(=O)c1ccc(Br)cc1)NN=C(c1ccccc1)c1ccccc1 | 0 |
O=C(Nc1ccccc1)C(=O)C(C(=O)c1ccccc1)C(c1ccccc1)c1ccccc1 | 0 |
Cc1ccc(C(=O)C=C(O)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1 | 0 |
COc1c(F)c(F)c(C(=O)C=C2Nc3ccccc3NC2=O)c(F)c1F | 0 |
O=C1C=CC(=NN=C(c2ccccc2)c2ccccc2)O1 | 0 |
O=C1NC(=S)NNC12c1ccccc1-c1ccccc12 | 0 |
N=C1NNC2(C(=O)N1)c1ccccc1-c1ccccc12 | 0 |
S=C1NNC2(C(=S)N1)c1ccccc1-c1ccccc12 | 0 |
S=C1N=C(Cl)C2(NN1)c1ccccc1-c1ccccc12 | 0 |
N=C1NNC2(C(=N)N1)c1ccccc1-c1ccccc12 | 0 |
O=C1NNC2(C(=O)N1)c1ccccc1-c1ccccc12 | 0 |
O=C1N=C(SSC2=NC(=O)C3(NN2)c2ccccc2-c2ccccc23)NNC12c1ccccc1-c1ccccc12 | 0 |
O=C1N=C(S(=O)(=O)O)NNC12c1ccccc1-c1ccccc12 | 0 |
O=C(O)CSC1=NC(=O)C2(NN1)c1ccccc1-c1ccccc12 | 0 |
O=C1CSC2=NCC3(NN12)c1ccccc1-c1ccccc13 | 0 |
O=C1NC(SC(SC2=NNC3(C(=O)N2)c2ccccc2-c2ccccc23)=C(SC2=NNC3(C(=O)N2)c2ccccc2-c2ccccc23)SC2=NNC3(C(=O)N2)c2ccccc2-c2ccccc23)=NNC12c1ccccc1-c1ccccc12 | 0 |
O=C(O)C(SC1=NNC2(C(=O)N1)c1ccccc1-c1ccccc12)SC1=NNC2(C(=O)N1)c1ccccc1-c1ccccc12 | 0 |
CSC1NNC2(C(=O)N1)c1ccccc1-c1ccccc12 | 0 |
NC(=S)SC1=NC(=O)C2(NN1)c1ccccc1-c1ccccc12 | 0 |
O=C1N=C2SC(=S)NC(=S)N2NC12c1ccccc1-c1ccccc12 | 0 |
CC(C)(C)C1=NC(=S)SC2=NC(=O)C3(NN21)c1ccccc1-c1ccccc13 | 0 |
O=C(CSC1=NC(=O)C2(NN1)c1ccccc1-c1ccccc12)NC(=S)Nc1ccccc1 | 0 |
C=CCNC(=O)NC(=O)CSC1=NC(=O)C2(NN1)c1ccccc1-c1ccccc12 | 0 |
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