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EVODEX.1-P3407

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][O:11][C:10]([C@@:9]1([H:53])[O:8][C:6]([O:7][H:48])([H:49])[C@@:5]([N:4]([C:2]([C:1]([H:59])([H:60])[H:61])=[O:3])[H:58])([H:47])[C@:14]([O:15][H:56])([H:57])[C@@:12]1([O:13][H:54])[H:55])([H:51])[H:52].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(=O):N([H]):C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[P:39](=[O:40])([O:41][H:68])[O:42][H:69]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:47])[C:6]([O:7][H:48])([H:49])[O:8][C@@:9]([C:10]([O:11][P:39](=[O:40])([O:41][H:68])[O:42][H:69])([H:51])[H:52])([H:53])[C@:12]([O:13][H:54])([H:55])[C@@:14]1([O:15][H:56])[H:57])[H:58])([H:59])([H:60])[H:61]

Derived Operators

EVODEX.1-F284 - Elemental Balance

P-2
O-11
C-10
N-4
H-14

EVODEX.1-M313 - Mass Difference

-428.01352

EVODEX.1-E1041 - Reaction Operator E

Reaction Operator E SMIRKS

[#8:3](-[#6@@:2])-[H].[#8]=[#6]1:[#7](-[H]):[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:38](=[#8:39])(-[#8:40])-[#8:41])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H]>>[#8:3](-[#6@@:2])-[#15:38](=[#8:39])(-[#8:40])-[#8:41]

EVODEX.1-C1086 - Reaction Operator C

Reaction Operator C SMIRKS

([H]-[#8:8].[#6@:11]-[#6@@:9]).[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](=[#8]):[#7](-[H]):[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:36]>>([#8:8]-[#15:36].[#6@:9]-[#6@@:11])

EVODEX.1-N1335 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#8:8]-[#6:7]-[#6@@:6]-[#6@:9](-[#6@@:11](-[#6@:2])(-[#8:12])-[H:54])(-[#8:10])-[H:52].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](=[#8]):[#7](-[H]):[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:36](=[#8:37])(-[#8:38])-[#8:39]>>[#6:7](-[#6@@:6]-[#6@:9](-[#8:10])(-[H:52])-[#6@@:11](-[#6@:2])(-[#8:12])-[H:54])-[#8:8]-[#15:36](=[#8:37])(-[#8:38])-[#8:39]

EVODEX.1-Em5 - Reaction Operator Em

Reaction Operator Em SMIRKS

[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]

EVODEX.1-Cm9 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[H]-[#8:27].[#8]-[#15:44]>>[#8:27]-[#15:44]

EVODEX.1-Nm6 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]

Source Full Reactions

EVODEX.1-R4082

Full Reaction Rendering

[H][O:11][C:10]([C@@:9]1([H:53])[O:8][C:6]([O:7][H:48])([H:49])[C@@:5]([N:4]([C:2]([C:1]([H:59])([H:60])[H:61])=[O:3])[H:58])([H:47])[C@:14]([O:15][H:56])([H:57])[C@@:12]1([O:13][H:54])[H:55])([H:51])[H:52].[O:16]=[C:17]1:[N:18]([H:62]):[C:19]([H:63]):[N:20]:[C:21]2:[C:22]:1:[N:23]:[C:24]([H:64]):[N:25]:2[C@:26]1([H:65])[O:27][C@@:28]([C:29]([O:30][P:31](=[O:32])([O:33][H:66])[O:34][P:35](=[O:36])([O:37][H:67])[O:38][P:39](=[O:40])([O:41][H:68])[O:42][H:69])([H:70])[H:71])([H:72])[C@:43]([O:44][H:73])([H:74])[C@:45]1([O:46][H:75])[H:76]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:47])[C:6]([O:7][H:48])([H:49])[O:8][C@@:9]([C:10]([O:11][P:39](=[O:40])([O:41][H:68])[O:42][H:69])([H:51])[H:52])([H:53])[C@:12]([O:13][H:54])([H:55])[C@@:14]1([O:15][H:56])[H:57])[H:58])([H:59])([H:60])[H:61].[H][O:38][P:35]([O:34][P:31]([O:30][C:29]([C@@:28]1([H:72])[O:27][C@:26]([N:25]2:[C:21]3:[N:20]:[C:19]([H:63]):[N:18]([H:62]):[C:17](=[O:16]):[C:22]:3:[N:23]:[C:24]:2[H:64])([H:65])[C@@:45]([O:46][H:75])([H:76])[C@@:43]1([O:44][H:73])[H:74])([H:70])[H:71])(=[O:32])[O:33][H:66])(=[O:36])[O:37][H:67]