EVODEX Logo

EVODEX.1-P3555

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[C:1]([C:2]1:[C:3]([H:53]):[N:4]([C@@:5]2([H:54])[C:6]([H:55])([H:56])[C@@:7]([O:8][H:57])([H:58])[C@:9]([C:10]([O:11][P:12](=[O:13])([O:14][H:59])[O:15][P:16](=[O:17])([O:18][H:60])[O:19][P:20](=[O:21])([O:22][H:61])[O:23][H:62])([H:63])[H:64])([H:65])[O:24]2):[C:25](=[O:26]):[N:27]([H:66]):[C:28]:1=[O:29])([H:67])([H:68])[H:69]>>[H][O:19][P:16]([O:15][P:12]([O:11][C:10]([C@:9]1([H:65])[C@:7]([O:8][H:57])([H:58])[C:6]([H:55])([H:56])[C@@:5]([N:4]2:[C:3]([H:53]):[C:2]([C:1]([H:67])([H:68])[H:69]):[C:28](=[O:29]):[N:27]([H:66]):[C:25]:2=[O:26])([H:54])[O:24]1)([H:63])[H:64])(=[O:13])[O:14][H:59])(=[O:17])[O:18][H:60].[H]O[C@@]1([H])[C@@]([H])(O[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])O[P:20](=[O:21])([O:22][H:61])[O:23][H:62]

Derived Operators

EVODEX.1-F283 - Elemental Balance

P1
O7
C10
N5
H14

EVODEX.1-M78 - Mass Difference

347.06321999999994

EVODEX.1-E1038 - Reaction Operator E

Reaction Operator E SMIRKS

[#8:24]=[#15:25](-[#8:26])(-[#8:27])-[#8:28]-[#15:29]>>[#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]-[#15:25](=[#8:24])(-[#8:26])-[#8:27])-[#8]-[H])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H].[#8:28](-[#15:29])-[H]

EVODEX.1-C977 - Reaction Operator C

Reaction Operator C SMIRKS

([#8:48]-[#15:49].[#6@@:36])>>[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[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]-[#15:49].([H]-[#8:48].[#6@:36])

EVODEX.1-N1349 - Reaction Operator N

Reaction Operator N SMIRKS

([#6:35]-[#6@@:36](-[#8:37])(-[H:74])-[#6@:38].[#15:45]-[#8:48]-[#15:49](=[#8:50])(-[#8:51])-[#8:52])>>[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[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]-[#15:49](=[#8:50])(-[#8:51])-[#8:52].([H]-[#8:48]-[#15:45].[#8:37]-[#6@@:36](-[#6@:38])(-[H:74])-[#6:35])

EVODEX.1-Em36 - Reaction Operator Em

Reaction Operator Em SMIRKS

[#8:7]-[#15:8](=[#8:9])(-[#8:10])-[#8:11]-[#15:12]>>[#15]-[#8]-[#15:8](-[#8:7])(=[#8:9])-[#8:10].[H]-[#8:11]-[#15:12]

EVODEX.1-Cm10 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[#8:7]-[#15:8]>>[H]-[#8:7].[#8]-[#15:8]

EVODEX.1-Nm39 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[#8:7]-[#15:8](=[#8:9])(-[#8:10])-[#8:11]-[#15:12]>>[#15]-[#8]-[#15:8](-[#8:7])(=[#8:9])-[#8:10].[H]-[#8:11]-[#15:12]

Source Full Reactions

EVODEX.1-R4275

Full Reaction Rendering

[C:1]([C:2]1:[C:3]([H:53]):[N:4]([C@@:5]2([H:54])[C:6]([H:55])([H:56])[C@@:7]([O:8][H:57])([H:58])[C@:9]([C:10]([O:11][P:12](=[O:13])([O:14][H:59])[O:15][P:16](=[O:17])([O:18][H:60])[O:19][P:20](=[O:21])([O:22][H:61])[O:23][H:62])([H:63])[H:64])([H:65])[O:24]2):[C:25](=[O:26]):[N:27]([H:66]):[C:28]:1=[O:29])([H:67])([H:68])[H:69].[H][O:47][P:45]([O:44][C:43]([C@@:42]1([H:77])[O:41][C@:40]([N:39]2:[C:35]3:[N:34]:[C:33]([H:70]):[N:32]:[C:31]([N:30]([H:82])[H:83]):[C:36]:3:[N:37]:[C:38]:2[H:71])([H:72])[C@@:51]([O:52][H:80])([H:81])[C@@:49]1([O:50][H:78])[H:79])([H:75])[H:76])(=[O:46])[O:48][H:74]>>[H][O:19][P:16]([O:15][P:12]([O:11][C:10]([C@:9]1([H:65])[C@:7]([O:8][H:57])([H:58])[C:6]([H:55])([H:56])[C@@:5]([N:4]2:[C:3]([H:53]):[C:2]([C:1]([H:67])([H:68])[H:69]):[C:28](=[O:29]):[N:27]([H:66]):[C:25]:2=[O:26])([H:54])[O:24]1)([H:63])[H:64])(=[O:13])[O:14][H:59])(=[O:17])[O:18][H:60].[P:20](=[O:21])([O:22][H:61])([O:23][H:62])[O:47][P:45]([O:44][C:43]([C@@:42]1([H:77])[O:41][C@:40]([N:39]2:[C:35]3:[N:34]:[C:33]([H:70]):[N:32]:[C:31]([N:30]([H:82])[H:83]):[C:36]:3:[N:37]:[C:38]:2[H:71])([H:72])[C@@:51]([O:52][H:80])([H:81])[C@@:49]1([O:50][H:78])[H:79])([H:75])[H:76])(=[O:46])[O:48][H:74]