EVODEX Logo

EVODEX.1-P559

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][C:20]([C:19]1:[C:18]([H:31]):[C:17]([H:30]):[C:16]([C:15]([H:40])([H:41])[H:42]):[C:27]([H:39]):[C:26]:1[H:38])([C@:21]([N:22]([H:32])[H:33])([C:23](=[O:24])[O:25][H:34])[H:35])[H:36].[H][N:12]1[C:11]2:[C:4](:[N:5]:[C:6]([N:7]([H:45])[H:46]):[N:8]([H:47]):[C:9]:2=[O:10])[N:3]([H:44])[C:2]([C:1]([H:53])([H:54])[H:55])([H:43])[C:13]1([H])[C:14]([H:49])([H:50])[H:51].O=[O:28]>>[H][O:28][C:20]([C:19]1:[C:18]([H:31]):[C:17]([H:30]):[C:16]([C:15]([H:40])([H:41])[H:42]):[C:27]([H:39]):[C:26]:1[H:38])([C@:21]([N:22]([H:32])[H:33])([C:23](=[O:24])[O:25][H:34])[H:35])[H:36].[C:1]([C:2]1([H:43])[N:3]([H:44])[C:4]2:[N:5]:[C:6]([N:7]([H:45])[H:46]):[N:8]([H:47]):[C:9](=[O:10]):[C:11]:2[N:12]=[C:13]1[C:14]([H:49])([H:50])[H:51])([H:53])([H:54])[H:55]

Derived Operators

EVODEX.1-F33 - Elemental Balance

O-1
H-2

EVODEX.1-M4 - Mass Difference

-18.010559999999998

EVODEX.1-E501 - Reaction Operator E

Reaction Operator E SMIRKS

[#6:8]-[#6:9](-[#6:10])(-[H:63])-[H].[H]-[#6@:28](-[#6@:26])(-[#6:29])-[#7:39](-[#6:38])-[H].[#8:40]=[#8]>>[#6:8]-[#6:9](-[#6:10])(-[#8:40]-[H])-[H:63].[#6:28](-[#6@:26])(=[#7:39]-[#6:38])-[#6:29]

EVODEX.1-C218 - Reaction Operator C

Reaction Operator C SMIRKS

[H]-[#6:2].[H]-[#6@:28]-[#7:39]-[H].[#8]=[#8:40]>>[H]-[#8:40]-[#6:2].[#6:28]=[#7:39]

EVODEX.1-N195 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#6:2](-[#6:1])(-[#6:3])-[H:77].[H]-[#6@:28](-[#6@:26])(-[#6:29])-[#7:39](-[#6:38])-[H].[#8]=[#8:40]>>[H]-[#8:40]-[#6:2](-[#6:1])(-[#6:3])-[H:77].[#6:28](-[#6@:26])(=[#7:39]-[#6:38])-[#6:29]

EVODEX.1-Em277 - Reaction Operator Em

Reaction Operator Em SMIRKS

[H]-[#6:2](-[#6:1])-[#6:3].[H]-[#6:28](-[#6:26])(-[#6:29])-[#7:39](-[#6:38])-[H].[#8]=[#8:40]>>[H]-[#8:40]-[#6:2](-[#6:1])-[#6:3].[#6:26]-[#6:28](=[#7:39]-[#6:38])-[#6:29]

EVODEX.1-Cm196 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[H]-[#6:2].[H]-[#6:28]-[#7:39]-[H].[#8]=[#8:40]>>[H]-[#8:40]-[#6:2].[#6:28]=[#7:39]

EVODEX.1-Nm275 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[H]-[#6:2](-[#6:1])-[#6:3].[H]-[#6:28](-[#6:26])(-[#6:29])-[#7:39](-[#6:38])-[H].[#8]=[#8:40]>>[H]-[#8:40]-[#6:2](-[#6:1])-[#6:3].[#6:26]-[#6:28](=[#7:39]-[#6:38])-[#6:29]

Source Full Reactions

EVODEX.1-R533

Full Reaction Rendering

[H][C:20]([C:19]1:[C:18]([H:31]):[C:17]([H:30]):[C:16]([C:15]([H:40])([H:41])[H:42]):[C:27]([H:39]):[C:26]:1[H:38])([C@:21]([N:22]([H:32])[H:33])([C:23](=[O:24])[O:25][H:34])[H:35])[H:36].[H][N:12]1[C:11]2:[C:4](:[N:5]:[C:6]([N:7]([H:45])[H:46]):[N:8]([H:47]):[C:9]:2=[O:10])[N:3]([H:44])[C:2]([C:1]([H:53])([H:54])[H:55])([H:43])[C:13]1([H])[C:14]([H:49])([H:50])[H:51].[O:28]=[O:29]>>[H][O:28][C:20]([C:19]1:[C:18]([H:31]):[C:17]([H:30]):[C:16]([C:15]([H:40])([H:41])[H:42]):[C:27]([H:39]):[C:26]:1[H:38])([C@:21]([N:22]([H:32])[H:33])([C:23](=[O:24])[O:25][H:34])[H:35])[H:36].[C:1]([C:2]1([H:43])[N:3]([H:44])[C:4]2:[N:5]:[C:6]([N:7]([H:45])[H:46]):[N:8]([H:47]):[C:9](=[O:10]):[C:11]:2[N:12]=[C:13]1[C:14]([H:49])([H:50])[H:51])([H:53])([H:54])[H:55].[H][O:29][H]