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EVODEX.1-P609

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][C:3]([C:2]1([C:1]([H:51])([H:52])[H:53])[S:4][C@:5]2([H:39])[C@@:6]([N:7]([C:8](=[O:9])[C:10]([C:11]3:[C:12]([H:40]):[C:13]([H:41]):[C:14]([H:42]):[C:15]([H:43]):[C:16]:3[H:44])([H:45])[H:46])[H:47])([H:48])[C:17](=[O:18])[N:19]2[C@@:20]1([H])[C:21](=[O:22])[O:23][H:49])([H:36])[H:37].[H]OC(=O)[C:29]([C:28]([C:27]([C:25](=[O:24])[O:26][H:54])([H:58])[H:59])([H:56])[H:57])=[O:30].O=[O:35]>>[C:1]([C:2]1=[C:20]([C:21](=[O:22])[O:23][H:49])[N:19]2[C@:5]([H:39])([S:4][C:3]1([H:36])[H:37])[C@@:6]([N:7]([C:8](=[O:9])[C:10]([C:11]1:[C:12]([H:40]):[C:13]([H:41]):[C:14]([H:42]):[C:15]([H:43]):[C:16]:1[H:44])([H:45])[H:46])[H:47])([H:48])[C:17]2=[O:18])([H:51])([H:52])[H:53].[H][O:35][C:29]([C:28]([C:27]([C:25](=[O:24])[O:26][H:54])([H:58])[H:59])([H:56])[H:57])=[O:30]

Derived Operators

EVODEX.1-F62 - Elemental Balance

O-3
C-1
H-2

EVODEX.1-M102 - Mass Difference

-62.00035999999999

EVODEX.1-E599 - Reaction Operator E

Reaction Operator E SMIRKS

[#6:1](-[#6:2]1(-[#6:3])-[#16:4]-[#6:5]-[#7:18]-[#6:19]-1(-[#6:20]=[#8:21])-[H])(-[H:48])(-[H:49])-[H].[#6:27]-[#6:28](=[#8:29])-[#6](=[#8])-[#8]-[H].[#8:33]=[#8]>>[#6:1]1(-[H:48])(-[H:49])-[#6:2](-[#6:3])=[#6:19](-[#6:20]=[#8:21])-[#7:18]-[#6:5]-[#16:4]-1.[#6:27]-[#6:28](=[#8:29])-[#8:33]-[H]

EVODEX.1-C860 - Reaction Operator C

Reaction Operator C SMIRKS

[H]-[#6:12]-[#6:11](-[#16:13])-[#6@@:29]-[H].[H]-[#8]-[#6](=[#8])-[#6:5].[#8]=[#8:34]>>[#6:11](=[#6:29])-[#6:12]-[#16:13].[H]-[#8:34]-[#6:5]

EVODEX.1-N1076 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#6:12](-[#6:11]1(-[#6:10])-[#16:13]-[#6@:14]-[#7:28]-[#6@@:29]-1(-[H])-[#6:30])(-[H:35])-[H:36].[H]-[#8]-[#6](=[#8])-[#6:5](-[#6:4])=[#8:6].[#8]=[#8:34]>>[#6:10]-[#6:11]1=[#6:29](-[#6:30])-[#7:28]-[#6@:14]-[#16:13]-[#6:12]-1(-[H:35])-[H:36].[H]-[#8:34]-[#6:5](-[#6:4])=[#8:6]

EVODEX.1-Em283 - Reaction Operator Em

Reaction Operator Em SMIRKS

[H]-[#6:12]-[#6:11]1(-[#6:10])-[#16:13]-[#6:14]-[#7:28]-[#6:29]-1(-[H])-[#6:30]=[#8:31].[#8]-[#6](=[#8])-[#6:5](-[#6:4])=[#8:6].[#8]=[#8:34]>>[#6:10]-[#6:11]1=[#6:29](-[#6:30]=[#8:31])-[#7:28]-[#6:14]-[#16:13]-[#6:12]-1.[H]-[#8:34]-[#6:5](-[#6:4])=[#8:6]

EVODEX.1-Cm201 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[H]-[#6:12]-[#6:11](-[#16:13])-[#6:29]-[H].[#6]-[#6:5].[#8]=[#8:34]>>[#6:11](=[#6:29])-[#6:12]-[#16:13].[H]-[#8:34]-[#6:5]

EVODEX.1-Nm281 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[H]-[#6:12]-[#6:11]1(-[#6:10])-[#16:13]-[#6:14]-[#7:28]-[#6:29]-1(-[H])-[#6:30].[#8]-[#6](=[#8])-[#6:5](-[#6:4])=[#8:6].[#8]=[#8:34]>>[#6:10]-[#6:11]1=[#6:29](-[#6:30])-[#7:28]-[#6:14]-[#16:13]-[#6:12]-1.[H]-[#8:34]-[#6:5](-[#6:4])=[#8:6]

Source Full Reactions

EVODEX.1-R576

Full Reaction Rendering

[H][C:3]([C:2]1([C:1]([H:51])([H:52])[H:53])[S:4][C@:5]2([H:39])[C@@:6]([N:7]([C:8](=[O:9])[C:10]([C:11]3:[C:12]([H:40]):[C:13]([H:41]):[C:14]([H:42]):[C:15]([H:43]):[C:16]:3[H:44])([H:45])[H:46])[H:47])([H:48])[C:17](=[O:18])[N:19]2[C@@:20]1([H])[C:21](=[O:22])[O:23][H:49])([H:36])[H:37].[H][O:33][C:31]([C:29]([C:28]([C:27]([C:25](=[O:24])[O:26][H:54])([H:58])[H:59])([H:56])[H:57])=[O:30])=[O:32].[O:34]=[O:35]>>[C:31](=[O:32])=[O:33].[C:1]([C:2]1=[C:20]([C:21](=[O:22])[O:23][H:49])[N:19]2[C@:5]([H:39])([S:4][C:3]1([H:36])[H:37])[C@@:6]([N:7]([C:8](=[O:9])[C:10]([C:11]1:[C:12]([H:40]):[C:13]([H:41]):[C:14]([H:42]):[C:15]([H:43]):[C:16]:1[H:44])([H:45])[H:46])[H:47])([H:48])[C:17]2=[O:18])([H:51])([H:52])[H:53].[H][O:35][C:29]([C:28]([C:27]([C:25](=[O:24])[O:26][H:54])([H:58])[H:59])([H:56])[H:57])=[O:30].[H][O:34][H]