EVODEX.1-P369 - Partial Reaction

SMIRKS

[H][C:1]([C:2]1=[C:3]([C:4](=[O:5])[O:6][H:37])[N:7]2[C:8](=[O:9])[C@:10]([N:11]([C:12](=[O:13])[C:14]([C:15]([C:16]([C@@:17]([N:18]([H:38])[H:39])([C:19](=[O:20])[O:21][H:40])[H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])[H:48])([H:49])[C@@:22]2([H:50])[S:23][C:24]1([H:51])[H:52])([H:53])[H:54].[H]OC(=O)[C:30]([C:29]([C:28]([C:26](=[O:25])[O:27][H:56])([H:60])[H:61])([H:58])[H:59])=[O:31]>>[H]O[C:1]([C:2]1=[C:3]([C:4](=[O:5])[O:6][H:37])[N:7]2[C:8](=[O:9])[C@:10]([N:11]([C:12](=[O:13])[C:14]([C:15]([C:16]([C@@:17]([N:18]([H:38])[H:39])([C:19](=[O:20])[O:21][H:40])[H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])[H:48])([H:49])[C@@:22]2([H:50])[S:23][C:24]1([H:51])[H:52])([H:53])[H:54].[H]O[C:30]([C:29]([C:28]([C:26](=[O:25])[O:27][H:56])([H:60])[H:61])([H:58])[H:59])=[O:31]

Derived Operators

EVODEX.1-F91 - Elemental Balance

-1

EVODEX.1-M42 - Mass Difference

-12.0

EVODEX.1-E664 - Reaction Operator E

[#6:4](-[#6@:3])(-[H:22])(-[H:23])-[H].[#6:14]-[#6:15](=[#8:16])-[#6](=[#8])-[#8]-[H]>>[#6:4](-[#6@:3])(-[#8]-[H])(-[H:22])-[H:23].[#6:14]-[#6:15](=[#8:16])-[#8]-[H]

EVODEX.1-C56 - Reaction Operator C

[H]-[#6:4].[H]-[#8]-[#6](=[#8])-[#6:15]>>[H]-[#8]-[#6:4].[H]-[#8]-[#6:15]

EVODEX.1-N166 - Reaction Operator N

[H]-[#6:4](-[#6@@:3])(-[H:22])-[H:23].[H]-[#8]-[#6](=[#8])-[#6:15](-[#6:14])=[#8:16]>>[H]-[#8]-[#6:4](-[#6@@:3])(-[H:22])-[H:23].[H]-[#8]-[#6:15](-[#6:14])=[#8:16]

EVODEX.1-Em248 - Reaction Operator Em

[H]-[#6:4]-[#6:3].[#8]-[#6](=[#8])-[#6:15](-[#6:14])=[#8:16]>>[H]-[#8]-[#6:4]-[#6:3].[H]-[#8]-[#6:15](-[#6:14])=[#8:16]

EVODEX.1-Cm93 - Reaction Operator Cm

[H]-[#6:4].[#6]-[#6:15]>>[#8]-[#6:4].[#8]-[#6:15]

EVODEX.1-Nm246 - Reaction Operator Nm

[H]-[#6:4]-[#6:3].[#8]-[#6](=[#8])-[#6:15](-[#6:14])=[#8:16]>>[H]-[#8]-[#6:4]-[#6:3].[H]-[#8]-[#6:15](-[#6:14])=[#8:16]

Source Full Reactions

EVODEX.1-R377

[H][C:1]([C:2]1=[C:3]([C:4](=[O:5])[O:6][H:37])[N:7]2[C:8](=[O:9])[C@:10]([N:11]([C:12](=[O:13])[C:14]([C:15]([C:16]([C@@:17]([N:18]([H:38])[H:39])([C:19](=[O:20])[O:21][H:40])[H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])[H:48])([H:49])[C@@:22]2([H:50])[S:23][C:24]1([H:51])[H:52])([H:53])[H:54].[H][O:34][C:32]([C:30]([C:29]([C:28]([C:26](=[O:25])[O:27][H:56])([H:60])[H:61])([H:58])[H:59])=[O:31])=[O:33].[O:35]=[O:36]>>[C:32](=[O:33])=[O:34].[H][O:35][C:1]([C:2]1=[C:3]([C:4](=[O:5])[O:6][H:37])[N:7]2[C:8](=[O:9])[C@:10]([N:11]([C:12](=[O:13])[C:14]([C:15]([C:16]([C@@:17]([N:18]([H:38])[H:39])([C:19](=[O:20])[O:21][H:40])[H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])[H:48])([H:49])[C@@:22]2([H:50])[S:23][C:24]1([H:51])[H:52])([H:53])[H:54].[H][O:36][C:30]([C:29]([C:28]([C:26](=[O:25])[O:27][H:56])([H:60])[H:61])([H:58])[H:59])=[O:31]