Datasets:
zpn
/
bace_regression

Dataset card Viewer Files Community
smiles
stringlengths
19
139
selfies
stringlengths
66
555
target
float64
-2.88
2.31
CCC(=O)c1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1
[C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][=C][S][Ring2][Ring1][#Branch2]
1.173876
CN1C(=O)C(c2ccsc2)(c2ccc(F)c(-c3cccnc3F)c2)N=C1N
[C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=C][N][=C][Ring2][Ring1][=Branch2][N]
0.819197
CN1C(=O)C(c2ccsc2)(c2cccc(-c3cccnc3F)c2)N=C1N
[C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Ring2][Ring1][Branch2][N]
0.726321
COc1cncc(-c2cccc(C3(c4ccsc4)N=C(N)N(C)C3=O)c2)c1
[C][O][C][=C][N][=C][C][Branch2][Ring2][Ring2][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][N][=O][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2]
0.726321
CN1C(=O)C(c2ccsc2)(c2ccc(F)c(-c3cccnc3)c2)N=C1N
[C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][N][=C][Ring2][Ring1][Branch2][N]
0.464518
CCC(=O)c1cc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1
[C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][=Branch1][C@@][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][=C][S][Ring2][Ring1][#Branch2]
-0.667549
CCc1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc(CC)n1
[C][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][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][C][Branch1][Ring1][C][C][=N][Ring2][Ring1][N]
0.819197
CCc1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)ccn1
[C][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][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][C][=N][Ring2][Ring1][#Branch2]
0.819197
CC(C)c1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)ccn1
[C][C][Branch1][C][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][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][C][=N][Ring2][Ring1][#Branch2]
0.545653
Cc1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)ccn1
[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][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][C][=N][Ring2][Ring1][#Branch2]
0.502544
Cc1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc(C)n1
[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][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][C][Branch1][C][C][=N][Ring2][Ring1][O]
0.321876
CCc1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc(C)n1
[C][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][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][C][Branch1][C][C][=N][Ring2][Ring1][O]
0.299602
Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc(C(C)C)n1
[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][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][=N]
0.075824
CC[C@H](C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)C1=O
[C][C][C@H1][Branch1][C][C][C@@][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][N][Branch2][Branch1][C][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=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][Ring2][Ring2][#Branch2][=O]
1.397654
CCCC(O)C1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O
[C][C][C][C][Branch1][C][O][C][C][C][N][Branch2][Branch1][Branch2][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][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring2][Branch2][=O]
1.384992
CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O
[C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][N][Branch2][Branch1][Branch2][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][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring2][N][=O]
1.333456
COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(CC(C)C)C2=O)c1
[C][O][C][=C][C][=C][C][Branch2][Branch1][N][C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][=O][=C][Ring2][Ring2][O]
0.950099
COCC1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O
[C][O][C][C][C][C][N][Branch2][Branch1][Branch2][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][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring2][Branch2][=O]
0.798362
CCCCC1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O
[C][C][C][C][C][C][C][N][Branch2][Branch1][Branch2][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][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring2][Branch2][=O]
0.742881
COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(C(C)C)C2=O)c1
[C][O][C][=C][C][=C][C][Branch2][Branch1][O][C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=O][=C][Ring2][Ring2][#Branch2]
0.523379
COCC(=O)Nc1cccc([C@@]2(C3CCCCC3)N=C(N)N(C)C2=O)c1
[C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C@@][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][=N][=O][=C][Ring2][Ring1][Ring2]
0.190974
NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1CCCCCC(=O)[O-]
[N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
-0.29631
CN1C(=O)C(c2ccccc2)(C2CCCCC2)N=C1N
[C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][C][N]
-0.309625
CCCCCCN1C(=O)C(c2ccccc2)(C2CCCCC2)N=C1N
[C][C][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][C][N]
-0.419183
CCCC(=O)Nc1cccc([C@@]2(C3CCCCC3)N=C(N)N(C)C2=O)c1
[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C@@][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][=N][=O][=C][Ring2][Ring1][Ring2]
-0.650989
COCCC(=O)Nc1cccc(C2(C3CCCCC3)N=C(N)N(C)C2=O)c1
[C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][=N][=O][=C][Ring2][Ring1][Ring2]
-0.978502
CC#Cc1cncc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1
[C][C][#C][C][=C][N][=C][C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][N][=O][=C][Ring2][Ring1][=Branch2]
1.173876
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cncc(Cl)c4)cc32)N=C1N
[C][N][C][=Branch1][C][=O][C][Branch2][Ring2][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][N][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][=N][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][Branch2][N]
0.966658
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cncc(C(F)(F)F)c4)cc32)N=C1N
[C][N][C][=Branch1][C][=O][C][Branch2][Ring2][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][N][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring1][S][Ring2][Ring1][=Branch1][N][=C][Ring2][Ring1][O][N]
0.579668
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccnc4)cc32)N=C1N
[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][C][N][=C][Ring2][Ring1][#Branch1][N]
0.391046
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccnc4F)cc32)N=C1N
[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][S][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][C][=C][Ring1][=N][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][Branch2][N]
0.345801
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cncc(F)c4)cc32)N=C1N
[C][N][C][=Branch1][C][=O][C][Branch2][Ring2][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][=N][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][Branch2][N]
0.310547
CC(C)c1cccc(C[NH2+]CC(O)C2COC/C=C\CCN(C)C(=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][=Branch2][C][NH2+1][C][C][Branch1][C][O][C][C][O][C][/C][=C][\C][C][N][Branch1][C][C][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][O][=C][Ring2][Ring2][=Branch1]
1.266753
CC(C)c1cccc(C[NH2+]CC(O)C2COC/C=C/CCNC(=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][=Branch1][C][NH2+1][C][C][Branch1][C][O][C][C][O][C][/C][=C][/C][C][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][#Branch2][=C][Ring2][Ring2][Branch1]
1.065249
CN(c1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1cccc(C(C)(C)C)c1)COC/C=C/CCNC2=O)S(C)(=O)=O
[C][N][Branch2][Branch1][#Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][O][C][/C][=C][/C][C][N][C][Ring2][Ring1][S][=O][S][Branch1][C][C][=Branch1][C][=O][=O]
1.042975
CN(c1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1ccccc1)COC/C=C/CCNC2=O)S(C)(=O)=O
[C][N][Branch2][Ring2][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][/C][=C][/C][C][N][C][Ring2][Ring1][N][=O][S][Branch1][C][C][=Branch1][C][=O][=O]
0.109839
Cc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)COC/C=C/CCNC2=O
[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][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][C][O][C][/C][=C][/C][C][N][C][Ring2][Ring1][#C][=O]
-0.089092
Cc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1ccccc1)COC/C=C/CCNC2=O
[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][/C][=C][/C][C][N][C][Ring2][Ring1][N][=O]
-1.056243
CN1C(=O)[C@@](c2ccc(OC(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N
[C][N][C][=Branch1][C][=O][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][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][N][=C][Ring2][Ring1][=C][N]
0.950099
COc1ccc(C2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C
[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O][C]
0.950099
COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C
[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][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2][C]
0.819197
CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2cc(F)cc(-c3cncnc3)c2)N=C1N
[C][N][C][=Branch1][C][=O][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][=Branch1][C][=C][C][Branch1][C][F][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][N][=C][Ring2][Ring1][=C][N]
0.054989
CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cncnc3)c2F)N=C1N
[C][N][C][=Branch1][C][=O][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][Ring2][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][F][N][=C][Ring2][Ring1][=C][N]
-0.412139
CN1C(=O)[C@](c2ccc(OC(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N
[C][N][C][=Branch1][C][=O][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][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][N][=C][Ring2][Ring1][=C][N]
-0.419183
CC(=O)C1=C(C)N(CC(=O)OC(C)C)C(C)=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNc2cccc(F)c2)[C@@H]1C
[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@@H1][Ring2][Ring2][Branch1][C]
-1.369652
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)CNc1cccc(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][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2]
-1.372088
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)CNc1cccc(F)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][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]
-1.3781
CC(=O)C1=C(C)N(CC(=O)OC(C)C)C=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNc2cccc(F)c2)[C@@H]1C
[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@@H1][Ring2][Ring2][Ring2][C]
-1.403299
CCC[C@H]1C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNc2cccc(OC)c2)=CN(CC(=O)OC(C)C)C=C1C(=O)OC(C)(C)C
[C][C][C][C@H1][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][N][Branch1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=C][Ring2][Ring2][Ring2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]
-1.415198
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)c1ccc([N+](=O)[O-])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][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
-0.626279
COc1ccc(C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)NCC(C)C)cc1OC
[C][O][C][=C][C][=C][Branch2][Branch1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][Ring2][Ring2][Branch2][O][C]
-0.744714
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)c1ccc(Cl)cc1Cl
[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][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
-0.779237
CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
[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][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
-0.937848
CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])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][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
-1.202485
COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C
[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][C][C][Branch1][C][N][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2][C]
0.440337
COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1
[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][C][C][Branch1][C][N][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2]
0.109839
COc1c(C)cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C
[C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring2][Ring2][C@][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][C][C][Branch1][C][N][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2][C]
-0.443771
COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)C(C(C)C)=N2)cc1
[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O]
-0.552399
CC(C)C1=NC(c2ccccc2)(c2cccc(-c3cncnc3)c2)N=C1N
[C][C][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][#Branch1][N]
-1.246005
CCCCC1CCN(C(C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O
[C][C][C][C][C][C][C][N][Branch2][Ring2][#C][C][Branch1][C][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][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring1][P][=O]
0.59542
CCCC(O)C1CCN(C(C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O
[C][C][C][C][Branch1][C][O][C][C][C][N][Branch2][Ring2][#C][C][Branch1][C][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][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring1][P][=O]
0.555012
COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(C)N2CCC(CC(C)C)C2=O)c1
[C][O][C][=C][C][=C][C][Branch2][Branch1][Ring1][C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][=O][=C][Ring2][Ring2][Ring2]
0.468126
COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(C)N2CCC(C(C)C)C2=O)c1
[C][O][C][=C][C][=C][C][Branch2][Branch1][C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=O][=C][Ring2][Ring2][Ring1]
0.259194
COCC1CCN(C(C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O
[C][O][C][C][C][C][N][Branch2][Ring2][#C][C][Branch1][C][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][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring1][P][=O]
-0.075913
NC1=[NH+][C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)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][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][C][=N][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][P]
0.950099
NC1=[NH+]C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)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][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][C][=N][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][P]
0.59542
COc1ccc(C2(c3cccc(-c4cccnc4F)c3)[NH+]=C(N)N3CCCN=C32)cc1
[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=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]
0.545653
CCOc1ccc(C2(c3cccc(-c4cccnc4F)c3)[NH+]=C(N)N3CCCN=C32)cc1OCC
[C][C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=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][O][C][C]
0.502544
NC1=[NH+][C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)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][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][C][=N][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][P]
0.008118
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O
[C][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][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Branch1][C][C][=O]
0.635469
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C
[C][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][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C]
-0.142527
CCCCNC(=O)C(C)CC(O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(C)=O
[C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Branch1][C][C][=O]
0.371642
CCCCNC(=O)C(C)CC(O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(NC(C)=O)C(C)C
[C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][C]
0.008118
CCCCNC(=O)C(C)CC(O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(C)NC(C)=O
[C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][C][=O]
-0.760425
CO[C@H](C)C(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)C[NH2+][C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
[C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C@H1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C]
1.006388
COCC(=O)NC(Cc1ccc2c(c1)OCO2)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
[C][O][C][C][=Branch1][C][=O][N][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C]
1.372807
CC(=O)NC(Cc1ccc2c(c1)OCO2)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
[C][C][=Branch1][C][=O][N][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C]
1.245917
CC(F)C(=O)NC(Cc1ccc2c(c1)OCO2)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
[C][C][Branch1][C][F][C][=Branch1][C][=O][N][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C]
0.831257
CC(C)C(=O)NC(Cc1ccc2c(c1)OCO2)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C]
0.312781
CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1
[C][C][C][C@H1][Branch2][Ring1][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=N][N][=C][Ring1][P][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1]
1.143106
Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCC3CCCCC3)cc2c1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][Ring2][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2]
1.621432
CCC(Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1
[C][C][C][Branch2][Ring1][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=N][N][=C][Ring1][P][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1]
1.022139
Cc1ccccc1-c1ccc2nc(N)c(CC(C(=O)NCC3CCCCC3)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][Branch2][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][C][=C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2]
0.853212
Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)NCC3CCCCC3)cc2c1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch1][P][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1]
0.778789
CC(C)CC(CC(=O)NCc1cccc(F)c1)n1c(N)nc2cc(Cl)ccc21
[C][C][Branch1][C][C][C][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O]
-1.600684
CCC(CC(=O)NCc1ccccc1)n1c(N)nc2cc(Cl)ccc21
[C][C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O]
-1.693561
CCC(CC(=O)NCc1ccc(F)cc1)n1c(N)nc2cc(Cl)ccc21
[C][C][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O]
-2.113025
CCC(CC(=O)NCc1cccc(F)c1)n1c(N)nc2cc(Cl)ccc21
[C][C][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O]
-2.194703
CCC[C@H]1C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=CN(CC(=O)OC(C)C)C=C1C(=O)OC(C)(C)C
[C][C][C][C@H1][C][Branch2][Ring1][=N][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][Ring1][Ring1][=C][N][Branch1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]
-1.346853
CC(=O)C1=C(C)N(CC(=O)OC(C)C)C(C)=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)[C@@H]1C
[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][C][=C][Branch2][Ring1][=N][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][Ring1][Ring1][C@@H1][Ring2][Ring1][P][C]
-1.403299
CC(C)OC(=O)CN1C=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)[C@H](C)C(C(=O)OC(C)(C)C)=C1
[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][=N][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][Ring1][Ring1][C@H1][Branch1][C][C][C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][S]
-1.430747
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+]C1CC1
[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][Ring1][Ring1]
-1.442669
CC1=C(C(=O)OCc2ccccc2)[C@@H](C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=CN1CC(=O)OC(C)C
[C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][Branch2][Ring1][=N][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][Ring1][Ring1][=C][N][Ring2][Ring2][Ring1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
-1.209991
CC(=O)OCCCN1C(C)=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)[C@H](C)C(C(=O)OCc2ccccc2)=C1C
[C][C][=Branch1][C][=O][O][C][C][C][N][C][Branch1][C][C][=C][Branch2][Ring1][=N][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][Ring1][Ring1][C@H1][Branch1][C][C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][Ring2][C]
-1.375709
CC1=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)[C@H](C)C(C(=O)OCc2ccccc2)=C(C)N1CC(=O)N(C)C(C)C
[C][C][=C][Branch2][Ring1][=N][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][Ring1][Ring1][C@H1][Branch1][C][C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][N][Ring2][Ring2][Ring2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C]
-1.390946
CC1=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)[C@@H](C)C(C(=O)OCc2ccccc2)=C(C)N1CC(=O)N(C)C
[C][C][=C][Branch2][Ring1][=N][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][Ring1][Ring1][C@@H1][Branch1][C][C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][N][Ring2][Ring2][Ring2][C][C][=Branch1][C][=O][N][Branch1][C][C][C]
-1.496451
CC1=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)[C@H](C)C(C(=O)N[C@H](C)c2ccccc2)=C(C)N1S(C)(=O)=O
[C][C][=C][Branch2][Ring1][=N][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][Ring1][Ring1][C@H1][Branch1][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][Branch1][C][C][N][Ring2][Ring2][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O]
-1.209991
CC[C@H]1C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=C(C)N(S(C)(=O)=O)C(C)=C1C(=O)N[C@H](C)c1ccccc1
[C][C][C@H1][C][Branch2][Ring1][=N][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][Ring1][Ring1][=C][Branch1][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][C][=C][Ring2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
-1.21199
CCC[C@H]1C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=CN(CC(=O)OC(C)C)C=C1C(=O)N[C@H](C)c1ccccc1
[C][C][C][C@H1][C][Branch2][Ring1][=N][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][Ring1][Ring1][=C][N][Branch1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
-1.406588
CC(C)OC(=O)CN1C=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)[C@H](C)C(C(=O)N[C@H](C)c2ccccc2)=C1
[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][=N][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][Ring1][Ring1][C@H1][Branch1][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][Ring2][Ring2][Ring2]
-1.439729