smiles
stringlengths 19
139
| selfies
stringlengths 66
555
| target
float64 -2.88
2.31
|
|---|---|---|
CC1(C)Cc2ccc(-c3cncc(Cl)c3)cc2C2(COC(N)=N2)C1 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][N][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][=N][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] | -0.236359 |
CC1(C)Cc2ccc(-c3cccnc3F)cc2C2(COC(N)=N2)C1 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][C][=C][Ring1][=N][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] | -0.521444 |
CC1(C)Cc2ccc(-c3cncc(F)c3)cc2C2(COC(N)=N2)C1 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][=N][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] | -0.8826 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCN(C(N)=O)C1 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring2][Ring1][Ring1] | 0.045054 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCN(O)C1 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][N][Branch1][C][O][C][Ring1][P] | -0.017052 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCN(C(C)=O)C1 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring2][Ring1][Ring1] | -0.397572 |
CCC(=O)N(C)C(C)(C)C1CCCC(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(C)C)c2)C1 | [C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][Ring2][Ring1][#C] | 0.299602 |
CCC(=O)NC(C)(C)C1CCCC(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(C)C)c2)C1 | [C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][Ring2][Ring1][#C] | -0.137008 |
CC(=O)NC(C)(C)C1CCCC(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(C)C)c2)C1 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][Ring2][Ring1][#C] | -0.776176 |
COCCC#Cc1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)N3CC(F)(F)CN=C32)c1 | [C][O][C][C][C][#C][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][Branch1][C][N][N][C][C][Branch1][C][F][Branch1][C][F][C][N][=C][Ring1][Branch2][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N] | 0.616347 |
NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(C#COCCCF)c2)C2=NCC(F)(F)CN12 | [N][C][=N][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][#C][O][C][C][C][F][=C][Ring1][=N][C][=N][C][C][Branch1][C][F][Branch1][C][F][C][N][Ring2][Ring2][C][Ring1][Branch2] | 0.601479 |
COc1ccc(C2(c3cccc(Br)c3)N=C(N)N3CC(F)(F)CN=C32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][=C][Branch1][C][N][N][C][C][Branch1][C][F][Branch1][C][F][C][N][=C][Ring1][Branch2][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | -0.706857 |
NC1=[NH+]C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN21 | [N][C][=NH1+1][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][=N][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][S] | 0.778789 |
COc1ccc([C@]2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)N3CCCN=C32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C@][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][NH1+1][=C][Branch1][C][N][N][C][C][C][N][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N] | 0.430503 |
NC1=[NH+][C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN21 | [N][C][=NH1+1][C@@][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][=N][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][S] | -0.236768 |
CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1ccc3c(c1)OCO3)NC(=O)c1cccnc1)CC1(CCC1)O2 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring2][#Branch1][NH2+1][C][C][Branch1][C][O][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring2][C] | 0.864157 |
CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1ccc3c(c1)OCO3)NC(=O)c1cccnc1F)CC1(CCC1)O2 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring2][Branch2][NH2+1][C][C][Branch1][C][O][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][F][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring2][Ring1] | 0.786476 |
CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1ccc3c(c1)OCO3)NC(=O)c1ccc(F)nc1)CC1(CCC1)O2 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring2][#Branch2][NH2+1][C][C][Branch1][C][O][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring2][Ring1] | 0.664781 |
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C(F)=C\C3CC3)c2)N=C1N | [C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][O][/C][Branch1][C][F][=C][\C][C][C][Ring1][Ring1][=C][Ring1][N][N][=C][Ring2][Ring1][N][N] | 0.950099 |
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C=C/C3CC3)c2)N=C1N | [C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][/C][=C][/C][C][C][Ring1][Ring1][=C][Ring1][O][N][=C][Ring2][Ring1][O][N] | 0.464518 |
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C(F)=C/C3CC3)c2)N=C1N | [C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][O][/C][Branch1][C][F][=C][/C][C][C][Ring1][Ring1][=C][Ring1][N][N][=C][Ring2][Ring1][N][N] | -0.113938 |
CCCc1scc(-c2cn[nH]c2)c1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-] | [C][C][C][C][S][C][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][=Ring1][#Branch2][C][C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][C][=Branch1][C][=O][O-1] | 1.245916 |
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2-c2cn[nH]c2)C(=O)[O-])=N1 | [C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][S][C][=C][Ring1][Branch1][C][C][=N][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1][=N][Ring2][Ring1][N] | -0.055077 |
Cn1cc(-c2cscc2CC(NC2=NC(C)(C)Cc3cc(Cl)ccc32)C(=O)[O-])cn1 | [C][N][C][=C][Branch2][Ring2][#Branch2][C][=C][S][C][=C][Ring1][Branch1][C][C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][C][=Branch1][C][=O][O-1][C][=N][Ring2][Ring1][=N] | -0.340691 |
CC#Cc1cncc(-c2cccc(C3(c4ccnc(C(F)F)c4)N=C(N)c4c(F)cccc43)c2)c1 | [C][C][#C][C][=C][N][=C][C][Branch2][Branch1][C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][Branch1][S][C][=C][C][=N][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][Ring1][=Branch2][N][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][S] | 1.313449 |
NC1=NC(c2ccncc2)(c2cccc(-c3cncc(F)c3)c2)c2cccc(F)c21 | [N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring2][Ring1][=N] | 0.328869 |
N#Cc1cncc(-c2cccc(C3(c4ccnc(C(F)(F)F)c4)N=C(N)c4c(F)cccc43)c2)c1 | [N][#C][C][=C][N][=C][C][Branch2][Branch1][=Branch1][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O][=C][Ring2][Ring1][P] | 0.130835 |
CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCc3cccc(C(F)(F)F)c3)C[NH2+]2)C1=O | [C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][N][Branch2][=Branch1][#Branch1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][NH2+1][Ring1][P][C][Ring2][Branch1][C][=O] | 1.596585 |
CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCc3cccc(C#N)c3)C[NH2+]2)C1=O | [C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][N][Branch2][Branch1][S][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch1][#C][O][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][NH2+1][Ring1][#C][C][Ring2][Ring2][S][=O] | 1.56257 |
CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCc3ccc(F)cc3)C[NH2+]2)C1=O | [C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][N][Branch2][Branch1][#C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][NH2+1][Ring1][=C][C][Ring2][Ring2][#C][=O] | 1.173876 |
CC#Cc1cncc(-c2cccc(C3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cc(F)cc43)c2)c1 | [C][C][#C][C][=C][N][=C][C][Branch2][Branch1][=Branch2][C][=C][C][=C][C][Branch2][Ring2][=N][C][Branch2][Ring1][Ring1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=Ring1][#Branch2][N][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N][=C][Ring2][Ring2][C] | 1.610014 |
CCn1cc(C2(c3cccc(-c4cncc(C#N)c4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O | [C][C][N][C][=C][Branch2][Ring2][=C][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][C][=C][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring1][=C][N][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch2][C][=C][Branch1][C][C][C][Ring2][Ring1][S][=O] | 1.235591 |
CCn1cc(C2(c3cccc(-c4cncc(F)c4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O | [C][C][N][C][=C][Branch2][Ring2][=N][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][=N][N][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch2][C][=C][Branch1][C][C][C][Ring2][Ring1][#C][=O] | 1.091667 |
CC(C)(C)C#Cc1ccccc1-c1ccc2nc(N)ccc2c1 | [C][C][Branch1][C][C][Branch1][C][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][=C][C][Ring1][#Branch1][=C][Ring1][O] | -0.896663 |
Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCCC(C)(C)C)cc2c1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | 2.056325 |
CC(=O)c1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCCC(C)(C)C)cc2c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | 1.042975 |
COc1cccc(N2CC3C(=O)N(C)C(N)=NC3(c3cc(-c4cccc(C#N)c4)cs3)C2)n1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][S][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][C][Ring1][=Branch2][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][S][Ring1][=N][C][Ring2][Ring1][=Branch2][=N][Ring2][Ring1][#C] | 1.917249 |
COc1cccnc1N1CC2C(=O)N(C)C(N)=NC2(c2cc(-c3cccc(C#N)c3)cs2)C1 | [C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][C][Ring1][=Branch2][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][S][Ring1][=N][C][Ring2][Ring1][=Branch2] | 1.56257 |
CN1C(=O)C2CN(c3ncccc3C#N)CC2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N | [C][N][C][=Branch1][C][=O][C][C][N][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][=N][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][S][Ring1][=N][N][=C][Ring2][Ring1][#C][N] | 1.338793 |
CCCCNC(=O)NCc1ccc(CN2C(=N)N[C@](C)(CC(C)C)C2=O)cc1 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=N][N][C@][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][O][=O][C][=C][Ring2][Ring1][Ring1] | -1.719402 |
CC(C)C[C@@]1(C)NC(=N)N(Cc2cccc(Cl)c2)C1=O | [C][C][Branch1][C][C][C][C@@][Branch1][C][C][N][C][=Branch1][C][=N][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][#C][=O] | -2.319211 |
CC1(C)NC(=N)N(Cc2cccc(Cl)c2)C1=O | [C][C][Branch1][C][C][N][C][=Branch1][C][=N][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][#C][=O] | -2.427839 |
CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@@H]2COC/C=C/C[C@@H](c3ccccc3)NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][S][C][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][C][O][C][/C][=C][/C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][S][=C][Ring2][Ring2][O] | -0.017052 |
CC(C)c1cccc(C[NH2+]CC(O)C2COC/C=C/C[C@H](c3ccccc3)NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][S][C][NH2+1][C][C][Branch1][C][O][C][C][O][C][/C][=C][/C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][S][=C][Ring2][Ring2][O] | 1.541735 |
Cc1cc2cc(c1)C(=O)N[C@H](c1ccccc1)C/C=C/COCC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)NC2=O | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][/C][=C][/C][O][C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][Ring2][Ring2][Branch1][=O] | -0.825943 |
C[C@@H](NC(=O)c1cc(C(=O)OC[C@@]([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | [C][C@@H1][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C@@][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | 0.206726 |
CC(NC(=O)c1cc(C(=O)OCC(O)(C[NH3+])Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | [C][C][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][Branch1][C][O][Branch1][Ring1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | -1.313712 |
C[NH2+]C(CO)(COC(=O)c1cc(C(=O)NC(C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)Cc1ccccc1 | [C][NH2+1][C][Branch1][Ring1][C][O][Branch2][Branch1][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | -1.799616 |
Nc1cccc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)n1 | [N][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][S] | 0.430503 |
Nc1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1OCCO | [N][C][=N][C][Branch2][Ring2][=Branch2][C][N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Ring2][Ring1][S][O][C][C][O] | 0.726321 |
Nc1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1NCCO | [N][C][=N][C][Branch2][Ring2][=Branch2][C][N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Ring2][Ring1][S][N][C][C][O] | 0.545653 |
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1 | [C][C][N][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring2][Ring2][=Branch1] | 0.726321 |
CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1C | [C][C][N][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring2][Ring2][=Branch1][C] | 0.579668 |
CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1OC | [C][C][N][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring2][Ring2][=Branch1][O][C] | 0.399733 |
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+][C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1 | [C][C][N][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring2][Ring2][=Branch1] | 1.089174 |
CCCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+][C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1 | [C][C][C][O][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring2][Ring2][=Branch1] | -0.150632 |
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N2CCCC2=O)c1)C(=O)NC1CCCCC1 | [C][C][Branch2][Ring2][#Branch2][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | -0.851277 |
CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1 | [C][C][Branch1][C][C][C@H1][Branch2][#Branch1][Ring2][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][C][C][O][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1.308023 |
CC(CC(O)C(COCc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(C(=O)NCc1ccccc1)C(C)C | [C][C][Branch2][=Branch1][Ring2][C][C][Branch1][C][O][C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C] | 1.50371 |
CC(CC(O)C(COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(C(=O)NCc1ccc(F)cc1)C(C)C | [C][C][Branch2][=Branch1][O][C][C][Branch1][C][O][C][Branch2][Ring1][C][C][O][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][C] | -0.72641 |
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Branch1][C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][P][Ring2][Ring1][=C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][=Branch1] | 1.693472 |
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Branch1][Branch2][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][Ring1][Ring2][Ring1][S][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Branch2] | 1.693472 |
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)NS(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Branch1][C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][P][Ring2][Ring1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Branch1] | 1.065249 |
CC(C)CC(CC(=O)NCc1ccccn1)n1c(N)nc2cc(Cl)ccc21 | [C][C][Branch1][C][C][C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O] | -2.075457 |
CCC(CC(=O)NCc1ccccn1)n1c(N)nc2cc(Cl)ccc21 | [C][C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O] | -2.542989 |
CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21 | [C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O] | -2.01356 |
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1 | [N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | -2.09414 |
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1 | [C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][O][Ring1][Branch1][=N][Ring2][Ring1][#Branch2] | -1.998049 |
Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1 | [C][C][=N][N][=C][Branch2][Ring2][Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][O][Ring2][Ring1][O] | -2.194418 |
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncccn2)=N1 | [C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][=Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][O] | -1.901486 |
Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1 | [C][C][=C][C][=N][C][Branch2][Ring2][Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][=N][Ring2][Ring1][N] | -2.095433 |
CN(CC1CCCCC1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21 | [C][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O] | -1.629273 |
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CCCCC1 | [N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1] | -1.73946 |
CCC[C@@H]1C(C(C)=O)=C(C)N(CC(=O)OC(C)C)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]Cc1cccc(OC)c1 | [C][C][C][C@@H1][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][C][N][Branch1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | -1.327937 |
COc1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C2=CN(CC(=O)OC(C)C)C(C)=C(C(C)=O)[C@H]2C)c1 | [C][O][C][=C][C][=C][C][Branch2][Branch1][=Branch2][C][NH2+1][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C@H1][Ring1][P][C][=C][Ring2][Ring2][Branch2] | -1.365962 |
Cn1c(N)nc(CCc2cccc(Br)c2)cc1=O | [C][N][C][Branch1][C][N][=N][C][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][C][Ring1][S][=O] | -1.276775 |
Cn1c(N)nc(CCc2ccccc2)cc1=O | [C][N][C][Branch1][C][N][=N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][#C][=O] | -1.972819 |
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCC(c2ccccc2)CC1 | [O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | -1.263461 |
O=C(C1C[NH2+]CC1c1ccccc1)N1CCC(c2ccccc2)CC1 | [O][=C][Branch1][S][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | -1.263461 |
CN1C(=O)CC(C)(C2CC2c2ccccc2)N=C1N | [C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][=C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][P][N] | -1.246005 |
CN1C(=O)CC(C)([C@H]2C[C@@H]2c2ccccc2)N=C1N | [C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][=C][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][P][N] | -1.889247 |
CC1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N | [C][C][=N][C][Branch1][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][C][N] | -1.140945 |
CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N | [C][C][Branch1][C][C][C][=N][C][Branch1][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][C][N] | -1.799616 |
CC(NC(=O)c1cc(C(=O)NCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | [C][C][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | -1.081089 |
CC(NC(=O)c1cc(C(=O)NCC(O)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | [C][C][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][O][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | -1.350766 |
COCC(Oc1cc(CC2CS(=O)CC([NH2+]CCCOC(C)(C)C)C2O)cc(F)c1N)C(F)(F)F | [C][O][C][C][Branch2][Ring2][=C][O][C][=C][C][Branch2][Ring1][=N][C][C][C][S][=Branch1][C][=O][C][C][Branch1][=C][NH2+1][C][C][C][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][S][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=Branch2][N][C][Branch1][C][F][Branch1][C][F][F] | -1.056243 |
COCC(Oc1cc(CC2CS(=O)CC([NH3+])C2O)cc(F)c1N)C(F)(F)F | [C][O][C][C][Branch2][Ring1][S][O][C][=C][C][Branch1][P][C][C][C][S][=Branch1][C][=O][C][C][Branch1][C][NH3+1][C][Ring1][Branch2][O][=C][C][Branch1][C][F][=C][Ring1][P][N][C][Branch1][C][F][Branch1][C][F][F] | -1.930517 |
Nc1c(F)cc(CC2CS(=O)(=O)CC([NH3+])C2O)cc1OC(C(F)(F)F)C(F)(F)F | [N][C][=C][Branch1][C][F][C][=C][Branch2][Ring1][Ring2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][NH3+1][C][Ring1][=Branch2][O][C][=C][Ring2][Ring1][C][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F] | -1.056243 |
[NH3+]C1CS(=O)(=O)CC(Cc2ccc(O)c(Br)c2)C1O | [NH3+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][Branch2][C][Ring1][P][O] | -1.799616 |
CC1(c2cccc(-c3cccc(Cl)c3)c2)N=C(N)CCO1 | [C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][=N][N][=C][Branch1][C][N][C][C][O][Ring2][Ring1][Ring2] | -0.907078 |
COc1cccc(-c2cccc(C3(C)N=C(N)CCO3)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][C][Branch1][C][C][N][=C][Branch1][C][N][C][C][O][Ring1][Branch2][=C][Ring1][=C][=C][Ring2][Ring1][Ring2] | -1.056243 |
CC(NC(=O)c1cc(CNC(=O)C(C)([NH3+])Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | [C][C][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | -0.875897 |
CC(NC(=O)c1cc(CNC(=O)C([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | [C][C][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | -1.247794 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ncc(C(C)(C)C)o2)CC1 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][C][C][Ring1][N] | -0.825943 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2nc(C(C)(C)C)co2)CC1 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][O][Ring1][=Branch2][C][C][Ring1][N] | -1.526244 |
COc1cccc(-c2cccc(CCc3cc(=O)n(C)c(N)n3)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][=C][Ring1][P][=C][Ring2][Ring1][#Branch1] | -0.776176 |
Cn1c(N)nc(CCc2cccc(-c3ccccc3)c2)cc1=O | [C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][=C][C][Ring2][Ring1][Branch1][=O] | -0.917167 |
CC1(c2cccc(-c3cncc(F)c3)c2)N=C(N)C2CCCCN21 | [C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][=N][N][=C][Branch1][C][N][C][C][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][#Branch1] | -0.760425 |
CC1(c2cccc(-c3cncc(F)c3)c2)N=C(N)[C@H]2CCCCN21 | [C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][=N][N][=C][Branch1][C][N][C@H1][C][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][#Branch1] | -1.20798 |
CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | -0.743014 |