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EVODEX.1-P3739

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[C:1]([C@:2]12[C:3]([H:52])([H:53])[C:4]([H:54])([H:55])[C@:5]3([H:56])[C:6]4:[C:7]([H:57]):[C:8]([H:58]):[C:9]([O:10][S:11](=[O:12])(=[O:13])[O:14][H:59]):[C:15]([H:60]):[C:16]:4[C:17]([H:61])([H:62])[C:18]([H:63])([H:64])[C@@:19]3([H:65])[C@:20]1([H:66])[C:21]([H:67])([H:68])[C:22]([H:69])([H:70])[C:23]2=[O:24])([H:71])([H:72])[H:73]>>[H][O:10][C:9]1:[C:8]([H:58]):[C:7]([H:57]):[C:6]2:[C:16](:[C:15]:1[H:60])[C:17]([H:61])([H:62])[C:18]([H:63])([H:64])[C@:19]1([H:65])[C@:5]2([H:56])[C:4]([H:54])([H:55])[C:3]([H:52])([H:53])[C@@:2]2([C:1]([H:71])([H:72])[H:73])[C@@:20]1([H:66])[C:21]([H:67])([H:68])[C:22]([H:69])([H:70])[C:23]2=[O:24].[H]O[C@]1([H])[C@]([H])(OP(=O)(O[H])O[H])[C@@]([H])(C([H])([H])OP(=O)(O[H])O[S:11](=[O:12])(=[O:13])[O:14][H:59])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1

Derived Operators

EVODEX.1-F385 - Elemental Balance

P2
O10
C10
N5
H15

EVODEX.1-M27 - Mass Difference

427.02955

EVODEX.1-E1180 - Reaction Operator E

Reaction Operator E SMIRKS

[#6:34]-[#8:35]-[#16:36](=[#8:37])(=[#8:38])-[#8:39]>>[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[#16:36](=[#8:37])(=[#8:38])-[#8:39])-[#8]-[H])(-[H])-[H])(-[H])-[#6@](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H].[#6:34]-[#8:35]-[H]

EVODEX.1-C1359 - Reaction Operator C

Reaction Operator C SMIRKS

([#8:10]-[#16:11].[#6@:2]-[#6@:20]-[#6@@:19])>>([H]-[#8:10].[#6@:19]-[#6@@:20]-[#6@@:2]).[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#16:11])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2

EVODEX.1-N1722 - Reaction Operator N

Reaction Operator N SMIRKS

([#6:1]-[#6@:2](-[#6:3])(-[#6@@:20](-[#6@@:19](-[#6@:5])(-[#6:18])-[H:65])(-[H:66])-[#6:21])-[#6:23].[#6:9]-[#8:10]-[#16:11](=[#8:12])(=[#8:13])-[#8:14])>>([H]-[#8:10]-[#6:9].[#6:18]-[#6@:19](-[H:65])(-[#6@:5])-[#6@:20](-[#6@@:2](-[#6:3])(-[#6:1])-[#6:23])(-[H:66])-[#6:21]).[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#16:11](=[#8:12])(=[#8:13])-[#8:14])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2

EVODEX.1-Em570 - Reaction Operator Em

Reaction Operator Em SMIRKS

[#8:28]=[#16:29](=[#8:30])(-[#8:31])-[#8:32]-[#6:33]>>[#15]-[#8]-[#16:29](=[#8:28])(=[#8:30])-[#8:31].[H]-[#8:32]-[#6:33]

EVODEX.1-Cm258 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[#16:29]-[#8:32]>>[#8]-[#16:29].[H]-[#8:32]

EVODEX.1-Nm516 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[#8:28]=[#16:29](=[#8:30])(-[#8:31])-[#8:32]-[#6:33]>>[#15]-[#8]-[#16:29](=[#8:28])(=[#8:30])-[#8:31].[H]-[#8:32]-[#6:33]

Source Full Reactions

EVODEX.1-R4572

Full Reaction Rendering

[C:1]([C@:2]12[C:3]([H:52])([H:53])[C:4]([H:54])([H:55])[C@:5]3([H:56])[C:6]4:[C:7]([H:57]):[C:8]([H:58]):[C:9]([O:10][S:11](=[O:12])(=[O:13])[O:14][H:59]):[C:15]([H:60]):[C:16]:4[C:17]([H:61])([H:62])[C:18]([H:63])([H:64])[C@@:19]3([H:65])[C@:20]1([H:66])[C:21]([H:67])([H:68])[C:22]([H:69])([H:70])[C:23]2=[O:24])([H:71])([H:72])[H:73].[H][O:42][P:40]([O:39][C:38]([C@@:37]1([H:81])[O:36][C@:35]([N:34]2:[C:30]3:[N:29]:[C:28]([H:74]):[N:27]:[C:26]([N:25]([H:87])[H:88]):[C:31]:3:[N:32]:[C:33]:2[H:75])([H:76])[C@@:50]([O:51][H:85])([H:86])[C@@:44]1([O:45][P:46](=[O:47])([O:48][H:82])[O:49][H:83])[H:84])([H:79])[H:80])(=[O:41])[O:43][H:78]>>[H][O:10][C:9]1:[C:8]([H:58]):[C:7]([H:57]):[C:6]2:[C:16](:[C:15]:1[H:60])[C:17]([H:61])([H:62])[C:18]([H:63])([H:64])[C@:19]1([H:65])[C@:5]2([H:56])[C:4]([H:54])([H:55])[C:3]([H:52])([H:53])[C@@:2]2([C:1]([H:71])([H:72])[H:73])[C@@:20]1([H:66])[C:21]([H:67])([H:68])[C:22]([H:69])([H:70])[C:23]2=[O:24].[S:11](=[O:12])(=[O:13])([O:14][H:59])[O:42][P:40]([O:39][C:38]([C@@:37]1([H:81])[O:36][C@:35]([N:34]2:[C:30]3:[N:29]:[C:28]([H:74]):[N:27]:[C:26]([N:25]([H:87])[H:88]):[C:31]:3:[N:32]:[C:33]:2[H:75])([H:76])[C@@:50]([O:51][H:85])([H:86])[C@@:44]1([O:45][P:46](=[O:47])([O:48][H:82])[O:49][H:83])[H:84])([H:79])[H:80])(=[O:41])[O:43][H:78]