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EVODEX.1-P548

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][C:2]1([C:1]([H:36])([H:37])[H:38])[C:3]([H:29])([H:30])[N:4]([H:31])[C:5]2:[N:6]([H:32]):[C:7](=[N:8][H:33]):[N:9]([H:34]):[C:10](=[O:11]):[C:12]:2[N:13]1[H].[H][C:16]([C@:15]([N:14]([H:48])[H:49])([C:23](=[O:24])[O:25][H:46])[H:47])([C:17]1:[C:18]([H:39]):[C:19]([H:40]):[C:20]([H:41]):[C:21]([H:42]):[C:22]:1[H:43])[H:44]>>[C:1]([C:2]1=[N:13][C:12]2:[C:5](:[N:6]([H:32]):[C:7](=[N:8][H:33]):[N:9]([H:34]):[C:10]:2=[O:11])[N:4]([H:31])[C:3]1([H:29])[H:30])([H:36])([H:37])[H:38].[H]O[C:16]([C@:15]([N:14]([H:48])[H:49])([C:23](=[O:24])[O:25][H:46])[H:47])([C:17]1:[C:18]([H:39]):[C:19]([H:40]):[C:20]([H:41]):[C:21]([H:42]):[C:22]:1[H:43])[H:44]

Derived Operators

EVODEX.1-F11 - Elemental Balance

O1
H-2

EVODEX.1-M29 - Mass Difference

13.97924

EVODEX.1-E428 - 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]>>[#6:8]-[#6:9](-[#6:10])(-[#8]-[H])-[H:63].[#6:28](-[#6@:26])(=[#7:39]-[#6:38])-[#6:29]

EVODEX.1-C219 - Reaction Operator C

Reaction Operator C SMIRKS

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

EVODEX.1-N196 - 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]>>[H]-[#8]-[#6:2](-[#6:1])(-[#6:3])-[H:77].[#6:28](-[#6@:26])(=[#7:39]-[#6:38])-[#6:29]

EVODEX.1-Em278 - 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]>>[H]-[#8]-[#6:2](-[#6:1])-[#6:3].[#6:26]-[#6:28](=[#7:39]-[#6:38])-[#6:29]

EVODEX.1-Cm197 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

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

EVODEX.1-Nm276 - 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]>>[H]-[#8]-[#6:2](-[#6:1])-[#6:3].[#6:26]-[#6:28](=[#7:39]-[#6:38])-[#6:29]

Source Full Reactions

EVODEX.1-R525

Full Reaction Rendering

[H][C:2]1([C:1]([H:36])([H:37])[H:38])[C:3]([H:29])([H:30])[N:4]([H:31])[C:5]2:[N:6]([H:32]):[C:7](=[N:8][H:33]):[N:9]([H:34]):[C:10](=[O:11]):[C:12]:2[N:13]1[H].[H][C:16]([C@:15]([N:14]([H:48])[H:49])([C:23](=[O:24])[O:25][H:46])[H:47])([C:17]1:[C:18]([H:39]):[C:19]([H:40]):[C:20]([H:41]):[C:21]([H:42]):[C:22]:1[H:43])[H:44].[O:26]=[O:27]>>[C:1]([C:2]1=[N:13][C:12]2:[C:5](:[N:6]([H:32]):[C:7](=[N:8][H:33]):[N:9]([H:34]):[C:10]:2=[O:11])[N:4]([H:31])[C:3]1([H:29])[H:30])([H:36])([H:37])[H:38].[H][O:26][C:16]([C@:15]([N:14]([H:48])[H:49])([C:23](=[O:24])[O:25][H:46])[H:47])([C:17]1:[C:18]([H:39]):[C:19]([H:40]):[C:20]([H:41]):[C:21]([H:42]):[C:22]:1[H:43])[H:44].[H][O:27][H]