smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COC(=O)C1CC2(Br)c3ccccc3N(S(=O)(=O)c3ccccc3)C2N1C(=O)OC | 0 |
C=CCC12CC(C(=O)OC)N(C(=O)OC)C1N(S(=O)(=O)c1ccccc1)c1ccccc12 | 0 |
COC(=O)C1CC2(CC=O)c3ccccc3N(S(=O)(=O)c3ccccc3)C2N1C(=O)OC | 0 |
COC(=O)C1CC2(CC=C(C)C)c3ccccc3N(S(=O)(=O)c3ccccc3)C2N1C(=O)OC | 0 |
COC(=O)N1CCC2(CC=C(C)C)c3ccccc3N(S(=O)(=O)c3ccccc3)C12 | 0 |
CC(C)=CCC12CCNC1N(S(=O)(=O)c1ccccc1)c1ccccc12 | 0 |
CC(C)=CCC12CCN(C)C1N(S(=O)(=O)c1ccccc1)c1ccccc12 | 0 |
CC(C)=CCN1c2ccccc2C2(CC=C(C)C)CCN(C)C12 | 0 |
COc1ccc(-c2c3c(n(C4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c(=S)c2C#N)CC(C)(C)CC3=O)cc1 | 0 |
CC(=O)OCC1OC(n2c3c(c(-c4ccc(Cl)cc4)c(C#N)c2=S)C(=O)CC(C)(C)C3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(n2c3c(c(-c4ccc(C)cc4)c(C#N)c2=S)C(=O)CC(C)(C)C3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC1(C)CC(=O)c2c(-c3ccc(Cl)cc3)c(C#N)c(=S)n(C3OC(CO)C(O)C(O)C3O)c2C1 | 0 |
COc1ccc(-c2c3c(n(C4OC(CO)C(O)C(O)C4O)c(=S)c2C#N)CC(C)(C)CC3=O)cc1 | 0 |
Cc1ccc(-c2c3c(n(C4OC(CO)C(O)C(O)C4O)c(=S)c2C#N)CC(C)(C)CC3=O)cc1 | 0 |
N#CC1=C(S)N(C2OC(CO)C(O)C(O)C2O)C(c2ccccc2)=CC1c1ccco1 | 0 |
N#CC1=C(S)N(C2OC(CO)C(O)C(O)C2O)C(c2ccccc2)=CC1c1cccs1 | 0 |
N#CC1=C(S)N(C2OC(CO)C(O)C(O)C2O)C(c2ccccc2)=CC1c1ccccc1 | 0 |
CC(=O)OCC1OC(N2C(c3ccccc3)=CC(c3ccccc3)C(C#N)=C2S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(n2c(C)cc(C)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
Cc1cc(C)n(C2OC(CO)C(O)C(O)C2O)c(=S)c1C#N | 0 |
CC(=O)OCC1OC(N2C(C)=C(C(C)=O)C(c3ccc(Cl)cc3)C(C#N)=C2S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(N2C(C)=C(C(C)=O)C(c3ccco3)C(C#N)=C2S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
COc1ccc(C2C(C#N)=C(S)N(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(c3ccccc3)=C2C(C)=O)cc1 | 0 |
CC(=O)OCC1OC(N2C(S)=C(C#N)C(c3ccco3)C(C(C)=O)=C2c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 1 |
COc1ccc(C2C(C#N)=C(S)N(C3OC(CO)C(O)C(O)C3O)C(c3ccccc3)=C2C(C)=O)cc1 | 0 |
COc1ccc(C2C(C#N)=C(S)N(C3OC(CO)C(O)C(O)C3O)C(C)=C2C(C)=O)cc1 | 0 |
CC(=O)C1=C(c2ccccc2)N(C2OC(CO)C(O)C(O)C2O)C(S)=C(C#N)C1c1ccc(Cl)cc1 | 0 |
CC(=O)OCC1OC(n2c3c(cc(C#N)c2=S)CCCC3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(n2c3c(cc(C#N)c2=S)CCCCC3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(n2c3c(cc(C#N)c2=S)CCC3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(n2c3c(cc(C#N)c2=S)CCCCCC3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(n2c3c(cc(C#N)c2=O)CCCCCC3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCCCC2 | 0 |
N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 | 0 |
N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCC2 | 0 |
N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCCC2 | 0 |
COc1ccc(OC)c(CNc2ccc(C(=O)O)cc2)c1 | 0 |
COC(=O)C(N)C(C)c1c[nH]c2ccccc12 | 0 |
C=C(NC(=O)C(=C)NC(=O)c1ccc2c(n1)-c1coc(n1)C(=C)NC(=O)C(=C)NC(=O)c1nc(oc1C)C(=C)NC(=O)C(C(C)(C)O)NC(=O)C(=C)NC(=O)c1coc(n1)C(=CC)NC(=O)C(C(C)O)NC(=O)c1csc-2n1)C(N)=O | 0 |
C=CC(C)(C)n1cc(C2=C3OC(=O)C(c4cn(C(C)(C)C=C)c5ccccc45)=C3OC2=O)c2ccccc21 | 0 |
C=CC(C)(C)n1cc(C2=C(O)C(=O)C(c3cn(C(C)(C)C=C)c4ccccc34)=C(OC(C)=O)C2=O)c2ccccc21 | 0 |
C=CC(C)(C)n1cc(C2=C(O)C(=O)C(c3c(CC=C(C)C)[nH]c4ccccc34)=C(O)C2=O)c2ccccc21 | 0 |
CC(C)=CCc1[nH]c2ccccc2c1C1=C(O)C(=O)C(c2c(CC=C(C)C)[nH]c3ccccc23)=C(O)C1=O | 0 |
CCOc1nc(-c2ccccc2)cc(-c2ccc(N3CCOCC3)cc2)c1C#N | 0 |
CN(C)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CCC=C3C4CCC3N=N4)cn2C)cn1C | 0 |
C=CC(C#CC#CCCCCCCC)O[Si](C)(C)C(C)(C)C | 0 |
O=c1[nH]c(=O)n(COCCO)c2ccsc12 | 0 |
O=c1[nH]c2ccsc2c(=O)n1COCc1ccccc1 | 0 |
CC(=O)OCCOCn1c2c(c(=O)[nH]c1=O)CCC2 | 0 |
CC(=O)OCCOCn1c2c(c(=S)[nH]c1=O)CCC2 | 0 |
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)c2ccsc12 | 0 |
CC(=O)OCC1OC(n2c(=O)[nH]c(=O)c3sccc32)C(Br)C1OC(C)=O | 0 |
Oc1nc(O)c2c(n1)CC(c1ccccc1)S2 | 0 |
O=C1NC(=O)C(COCc2ccccc2)C2=C1SCCC2 | 0 |
COc1ccc(-c2csc3c2-n2cccc2C3=O)cc1 | 0 |
c1ccc(-c2csc3c2-n2cccc2C3N2CCCC2)cc1 | 0 |
Cc1csc2c(=O)n(C3OC(CO)C(O)C3O)c(=O)[nH]c12 | 0 |
Cc1csc2c(=O)n(COCc3ccccc3)c(=O)[nH]c12 | 0 |
CC#[N+][Rh+2]1234[O+]=C5CCC(C(=O)OC)[NH+]5[Rh+2]1([N+]#CC)([O+]=C1CCC(C(=O)OC)[NH+]12)([O+]=C1CCC(C(=O)OC)[NH+]13)[NH+]1C(=[O+]4)CCC1C(=O)OC | 0 |
CC#[N+][Rh+2]1234[O+]=C5OCC(C(=O)OC)[NH+]5[Rh+2]1([N+]#CC)([O+]=C1OCC(C(=O)OC)[NH+]12)([O+]=C1OCC(C(=O)OC)[NH+]13)[NH+]1C(=[O+]4)OCC1C(=O)OC | 0 |
CC#[N+][Rh+2]1234[O+]=C5N(C(C)=O)CC(C(=O)OC)[NH+]5[Rh+2]1([N+]#CC)([O+]=C1N(C(C)=O)CC(C(=O)OC)[NH+]12)([O+]=C1N(C(C)=O)CC(C(=O)OC)[NH+]13)[NH+]1C(=[O+]4)N(C(C)=O)CC1C(=O)OC | 0 |
CC#[N+][Rh+2]1234[O+]=C5N(C(=O)c6ccccc6)CC(C(=O)OC)[NH+]5[Rh+2]1([N+]#CC)([O+]=C1N(C(=O)c5ccccc5)CC(C(=O)OC)[NH+]12)([O+]=C1N(C(=O)c2ccccc2)CC(C(=O)OC)[NH+]13)[NH+]1C(=[O+]4)N(C(=O)c2ccccc2)CC1C(=O)OC | 1 |
CC#[N+][Rh+2]1234[O+]=C5N(C(=O)Cc6ccccc6)CC(C(=O)OC)[NH+]5[Rh+2]1([N+]#CC)([O+]=C1N(C(=O)Cc5ccccc5)CC(C(=O)OC)[NH+]12)([O+]=C1N(C(=O)Cc2ccccc2)CC(C(=O)OC)[NH+]13)[NH+]1C(=[O+]4)N(C(=O)Cc2ccccc2)CC1C(=O)OC | 1 |
CC#[N+][Rh+2]1234[O+]=C5N(C(=O)CCc6ccccc6)CC(C(=O)OC)[NH+]5[Rh+2]1([N+]#CC)([O+]=C1N(C(=O)CCc5ccccc5)CC(C(=O)OC)[NH+]12)([O+]=C1N(C(=O)CCc2ccccc2)CC(C(=O)OC)[NH+]13)[NH+]1C(=[O+]4)N(C(=O)CCc2ccccc2)CC1C(=O)OC | 0 |
COC(=O)C1CN(C(=O)c2ccccc2)C(=O)N1 | 0 |
COC(=O)C1CN(C(=O)CCc2ccccc2)C(=O)N1 | 0 |
COC(=O)C1CN(C(C)=O)C(=O)N1C(=O)OCc1ccccc1 | 0 |
COC(=O)C1CN(C(=O)c2ccccc2)C(=O)N1C(=O)OCc1ccccc1 | 0 |
COC(=O)C1CN(C(=O)CCc2ccccc2)C(=O)N1C(=O)OCc1ccccc1 | 0 |
COC(=O)C1COC(=O)N1 | 0 |
O=c1[nH]nc(Cc2ccc(Cl)cc2)n1O | 0 |
O=c1[nH]nc(-c2ccccc2)n1O | 0 |
O=c1[nH]nc(-c2ccccc2)n1-c1cccc([N+](=O)[O-])c1 | 0 |
CCc1n[nH]c(=O)n1-c1ccc2ccccc2c1 | 0 |
O=c1[nH]nc(Cc2ccccc2)n1C1CC1 | 0 |
O=c1[nH]nc(Cc2ccccc2)n1C1CCCC1 | 0 |
Nn1c(Cc2ccc(Cl)cc2)n[nH]c1=O | 0 |
O=c1[nH]nc(-c2ccccc2)n1Nc1ccccc1 | 0 |
CC(C)CCc1n[nH]c(=O)n1N=Cc1ccccc1 | 0 |
Cc1n[nH]c(=O)n1N=Cc1ccncc1 | 0 |
[CH2-][Pd-2]1([CH2-])[N+](C)(C)CC[N+]1(C)C | 0 |
[CH2-][Pd-2]1([CH2-])[N+](c2ccccc2)=Cc2cccc[n+]21 | 0 |
[CH2-][Pd-2]1([CH2-])[N+](c2ccc(C)cc2)=Cc2cccc[n+]21 | 0 |
[CH2-][Pd-2]1([CH2-])[N+](c2ccc(OC)cc2)=Cc2cccc[n+]21 | 0 |
[CH2-][Pd-2]1([CH2-])[N+](c2ccc(C(F)(F)F)cc2)=Cc2cccc[n+]21 | 0 |
[CH2-][Pd-2]1([CH2-])[N+](c2ccc([N+](=O)[O-])cc2)=Cc2cccc[n+]21 | 0 |
[CH2-][Pd-2]1([CH2-])[PH](c2ccccc2)(c2ccccc2)CCC[PH]1(c1ccccc1)c1ccccc1 | 0 |
[CH2-][Pd-2]1([CH2-])[n+]2cccc3ccc4ccc[n+]1c4c32 | 1 |
CCOP(=O)(O)C(C)(C)NC | 0 |
CCOP(C)(=O)C(Nc1ccc(F)cc1)c1ccc(F)cc1 | 0 |
O=P(c1ccccc1)(c1ccccc1)C(NCc1ccccc1)c1ccc(F)cc1 | 0 |
CCOP(=O)(OCC)C(Nc1ccc(Cl)cc1)c1ccc(F)cc1 | 0 |
CCOP(=O)(OCC)C(Nc1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1 | 0 |
CCOP(=O)(OCC)C(Nc1cccc([N+](=O)[O-])c1)c1ccccc1 | 0 |
CC(C)OP(=O)(OC(C)C)C(Nc1cccc(C(F)(F)F)c1)c1ccccc1 | 0 |
CCOP(=O)(OCC)C(Nc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1 | 0 |
CCOP(=O)(OCC)C(Nc1ccc(F)cc1)c1ccccc1 | 0 |
CCOP(=O)(OCC)C(Nc1cccc(F)c1)c1ccc(N(C)C)cc1 | 0 |
CCOP(=O)(OCC)C(Nc1cccc(F)c1)c1ccccc1 | 0 |
CCOP(=O)(OCC)C(C)(CC)NC | 0 |
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