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EVODEX.1-P3239

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][O:12][C:11]([C@:10]([C:9]([O:8][C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:76])([H:77])[H:78])([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:68])[H:69])=[O:7])([H:66])[H:67])([O:13][C:14](=[O:15])[C:16]([C:17]([C:18]([C:19]([C:20]([H:54])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([H:61])[H:62])([H:63])[H:64])[H:65])([H:52])[H:53].[H]O[C@@]1([H])C([H])([H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[P:46](=[O:47])([O:48][H:88])[O:49][H:89]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6](=[O:7])[O:8][C:9]([C@@:10]([C:11]([O:12][P:46](=[O:47])([O:48][H:88])[O:49][H:89])([H:52])[H:53])([O:13][C:14](=[O:15])[C:16]([C:17]([C:18]([C:19]([C:20]([H:54])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([H:61])[H:62])([H:63])[H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])([H:72])[H:73])([H:74])[H:75])([H:76])([H:77])[H:78]

Derived Operators

EVODEX.1-F387 - Elemental Balance

P-2
O-9
C-10
N-5
H-15

EVODEX.1-M155 - Mass Difference

-411.03465

EVODEX.1-E1187 - Reaction Operator E

Reaction Operator E SMIRKS

[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@@]1(-[H])-[#6](-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:68](=[#8:69])(-[#8:70])-[#8:71])(-[H])-[H])(-[H])-[#8]-1)(-[H])-[H].[#6:14]-[#8:15]-[H]>>[#6:14]-[#8:15]-[#15:68](=[#8:69])(-[#8:70])-[#8:71]

EVODEX.1-C1070 - Reaction Operator C

Reaction Operator C SMIRKS

([H]-[#8:14].[#6@:7]).[H]-[#8]-[#6@@]1(-[H])-[#6](-[H])(-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:47]>>([#8:14]-[#15:47].[#6@@:7])

EVODEX.1-N1612 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#8:12]-[#6:11]-[#6@:10](-[#6:9])(-[#8:13])-[H:65].[H]-[#8]-[#6@@]1(-[H])-[#6](-[H])(-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:46](=[#8:47])(-[#8:48])-[#8:49]>>[#6:9]-[#6@@:10](-[#6:11]-[#8:12]-[#15:46](=[#8:47])(-[#8:48])-[#8:49])(-[#8:13])-[H:65]

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-R3875

Full Reaction Rendering

[H][O:12][C:11]([C@:10]([C:9]([O:8][C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:76])([H:77])[H:78])([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:68])[H:69])=[O:7])([H:66])[H:67])([O:13][C:14](=[O:15])[C:16]([C:17]([C:18]([C:19]([C:20]([H:54])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([H:61])[H:62])([H:63])[H:64])[H:65])([H:52])[H:53].[N:21]([C:22]1:[N:23]:[C:24]([H:79]):[N:25]:[C:26]2:[C:27]:1:[N:28]:[C:29]([H:80]):[N:30]:2[C@@:31]1([H:81])[C:32]([H:82])([H:83])[C@@:33]([O:34][H:84])([H:85])[C@:35]([C:36]([O:37][P:38](=[O:39])([O:40][H:86])[O:41][P:42](=[O:43])([O:44][H:87])[O:45][P:46](=[O:47])([O:48][H:88])[O:49][H:89])([H:90])[H:91])([H:92])[O:50]1)([H:93])[H:94]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6](=[O:7])[O:8][C:9]([C@@:10]([C:11]([O:12][P:46](=[O:47])([O:48][H:88])[O:49][H:89])([H:52])[H:53])([O:13][C:14](=[O:15])[C:16]([C:17]([C:18]([C:19]([C:20]([H:54])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([H:61])[H:62])([H:63])[H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])([H:72])[H:73])([H:74])[H:75])([H:76])([H:77])[H:78].[H][O:45][P:42]([O:41][P:38]([O:37][C:36]([C@:35]1([H:92])[C@:33]([O:34][H:84])([H:85])[C:32]([H:82])([H:83])[C@@:31]([N:30]2:[C:26]3:[N:25]:[C:24]([H:79]):[N:23]:[C:22]([N:21]([H:93])[H:94]):[C:27]:3:[N:28]:[C:29]:2[H:80])([H:81])[O:50]1)([H:90])[H:91])(=[O:39])[O:40][H:86])(=[O:43])[O:44][H:87]