EVODEX Logo

EVODEX.1-P2131

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[N:10]([C@@:11]([C:12]([C:13]([C:14](=[O:15])[N:16]([C:17]1:[C:18]([H:29]):[C:19]([H:30]):[C:20]([N+:21](=[O:22])[O-:23]):[C:24]([H:31]):[C:25]:1[H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([C:26](=[O:27])[O:28][H:38])[H:39])([H:40])[H:41].[H][N:1]([C@@:2]([C:3]([C:4](=[O:5])[O:6][H:42])([H:43])[H:44])([C:7](=[O:8])[O:9][H:45])[H:46])[H:47]>>[H][N:16]([C:17]1:[C:18]([H:29]):[C:19]([H:30]):[C:20]([N+:21](=[O:22])[O-:23]):[C:24]([H:31]):[C:25]:1[H:32])[H:33].[N:1]([C@@:2]([C:3]([C:4](=[O:5])[O:6][H:42])([H:43])[H:44])([C:7](=[O:8])[O:9][H:45])[H:46])([C:14]([C:13]([C:12]([C@:11]([N:10]([H:40])[H:41])([C:26](=[O:27])[O:28][H:38])[H:39])([H:36])[H:37])([H:34])[H:35])=[O:15])[H:47]

Derived Operators

EVODEX.1-F7 - Elemental Balance

EVODEX.1-M1 - Mass Difference

0.0

EVODEX.1-E301 - Reaction Operator E

Reaction Operator E SMIRKS

[#7:19](-[#6@:18])(-[H:55])-[H].[#7:35]-[#6@@:36](-[#6:37]-[#6:38]-[#6:39](=[#8:40])-[#7:41](-[#6@@:42])-[H:103])(-[#6:52])-[H:109]>>[#7:19](-[#6@:18])(-[#6:39](-[#6:38]-[#6:37]-[#6@:36](-[#7:35])(-[#6:52])-[H:109])=[#8:40])-[H:55].[#7:41](-[#6@@:42])(-[H:103])-[H]

EVODEX.1-C1058 - Reaction Operator C

Reaction Operator C SMIRKS

[H]-[#7:1].([#6:10]-[#7:12].[#6@@:7])>>[H]-[#7:12].([#7:1]-[#6:10].[#6@:7])

EVODEX.1-N1305 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#7:1](-[#6:2])-[H:28].[#7:6]-[#6@@:7](-[#6:8]-[#6:9]-[#6:10](=[#8:11])-[#7:12](-[#6:13])-[H:34])(-[#6:22])-[H:40]>>[H]-[#7:12](-[#6:13])-[H:34].[#7:1](-[#6:2])(-[#6:10](-[#6:9]-[#6:8]-[#6@:7](-[#7:6])(-[#6:22])-[H:40])=[#8:11])-[H:28]

EVODEX.1-Em97 - Reaction Operator Em

Reaction Operator Em SMIRKS

[#6:22]-[#6:23](=[#8:24])-[#7:25]-[#6:26].[H]-[#7:85]-[#6:86]>>[#6:22]-[#6:23](=[#8:24])-[#7:85]-[#6:86].[H]-[#7:25]-[#6:26]

EVODEX.1-Cm47 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[#6:2]-[#7:3].[H]-[#7:5]>>[#6:2]-[#7:5].[H]-[#7:3]

EVODEX.1-Nm130 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[#6:22]-[#6:23](=[#8:24])-[#7:25]-[#6:26].[H]-[#7:85]-[#6:86]>>[#6:22]-[#6:23](=[#8:24])-[#7:85]-[#6:86].[H]-[#7:25]-[#6:26]

Source Full Reactions

EVODEX.1-R2881

Full Reaction Rendering

[N:10]([C@@:11]([C:12]([C:13]([C:14](=[O:15])[N:16]([C:17]1:[C:18]([H:29]):[C:19]([H:30]):[C:20]([N+:21](=[O:22])[O-:23]):[C:24]([H:31]):[C:25]:1[H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([C:26](=[O:27])[O:28][H:38])[H:39])([H:40])[H:41].[H][N:1]([C@@:2]([C:3]([C:4](=[O:5])[O:6][H:42])([H:43])[H:44])([C:7](=[O:8])[O:9][H:45])[H:46])[H:47]>>[H][N:16]([C:17]1:[C:18]([H:29]):[C:19]([H:30]):[C:20]([N+:21](=[O:22])[O-:23]):[C:24]([H:31]):[C:25]:1[H:32])[H:33].[N:1]([C@@:2]([C:3]([C:4](=[O:5])[O:6][H:42])([H:43])[H:44])([C:7](=[O:8])[O:9][H:45])[H:46])([C:14]([C:13]([C:12]([C@:11]([N:10]([H:40])[H:41])([C:26](=[O:27])[O:28][H:38])[H:39])([H:36])[H:37])([H:34])[H:35])=[O:15])[H:47]