EVODEX Logo

EVODEX.1-P3536

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[N:1]([C:2]1:[C:3]([H:50]):[C:4]([H:51]):[N:5]([C@@:6]2([H:52])[C:7]([H:53])([H:54])[C@@:8]([O:9][H:55])([H:56])[C@:10]([C:11]([O:12][P:13](=[O:14])([O:15][H:57])[O:16][P:17](=[O:18])([O:19][H:58])[O:20][P:21](=[O:22])([O:23][H:59])[O:24][H:60])([H:61])[H:62])([H:63])[O:25]2):[C:26](=[O:27]):[N:28]:1)([H:64])[H:65]>>[H][O:20][P:17]([O:16][P:13]([O:12][C:11]([C@:10]1([H:63])[C@:8]([O:9][H:55])([H:56])[C:7]([H:53])([H:54])[C@@:6]([N:5]2:[C:4]([H:51]):[C:3]([H:50]):[C:2]([N:1]([H:64])[H:65]):[N:28]:[C:26]:2=[O:27])([H:52])[O:25]1)([H:61])[H:62])(=[O:14])[O:15][H:57])(=[O:18])[O:19][H:58].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):C([H]):C(=O):N([H]):C:2=O)O[C@]1([H])C([H])([H])OP(=O)(O[H])O[P:21](=[O:22])([O:23][H:59])[O:24][H:60]

Derived Operators

EVODEX.1-F292 - Elemental Balance

P1
O9
C9
N2
H13

EVODEX.1-M318 - Mass Difference

324.03589

EVODEX.1-E1057 - Reaction Operator E

Reaction Operator E SMIRKS

[#8:7]-[#15:8](=[#8:9])(-[#8:10])-[#8:11]-[#15:12]>>[#8:7]-[#15:8](=[#8:9])(-[#8:10])-[#8]-[#15](-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:2=[#8])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H])(=[#8])-[#8]-[H].[#8:11](-[#15:12])-[H]

EVODEX.1-C1332 - Reaction Operator C

Reaction Operator C SMIRKS

([#8:20]-[#15:21].[#6@@:8])>>([H]-[#8:20].[#6@:8]).[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:21]

EVODEX.1-N1679 - Reaction Operator N

Reaction Operator N SMIRKS

([#6:7]-[#6@@:8](-[#8:9])(-[H:56])-[#6@:10].[#15:17]-[#8:20]-[#15:21](=[#8:22])(-[#8:23])-[#8:24])>>([H]-[#8:20]-[#15:17].[#8:9]-[#6@@:8](-[#6@:10])(-[H:56])-[#6:7]).[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:21](=[#8:22])(-[#8:23])-[#8:24]

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-R4239

Full Reaction Rendering

[N:1]([C:2]1:[C:3]([H:50]):[C:4]([H:51]):[N:5]([C@@:6]2([H:52])[C:7]([H:53])([H:54])[C@@:8]([O:9][H:55])([H:56])[C@:10]([C:11]([O:12][P:13](=[O:14])([O:15][H:57])[O:16][P:17](=[O:18])([O:19][H:58])[O:20][P:21](=[O:22])([O:23][H:59])[O:24][H:60])([H:61])[H:62])([H:63])[O:25]2):[C:26](=[O:27]):[N:28]:1)([H:64])[H:65].[H][O:41][P:39]([O:38][C:37]([C@@:36]1([H:73])[O:35][C@:34]([N:33]2:[C:32]([H:67]):[C:31]([H:66]):[C:30](=[O:29]):[N:49]([H:78]):[C:47]:2=[O:48])([H:68])[C@@:45]([O:46][H:76])([H:77])[C@@:43]1([O:44][H:74])[H:75])([H:71])[H:72])(=[O:40])[O:42][H:70]>>[H][O:20][P:17]([O:16][P:13]([O:12][C:11]([C@:10]1([H:63])[C@:8]([O:9][H:55])([H:56])[C:7]([H:53])([H:54])[C@@:6]([N:5]2:[C:4]([H:51]):[C:3]([H:50]):[C:2]([N:1]([H:64])[H:65]):[N:28]:[C:26]:2=[O:27])([H:52])[O:25]1)([H:61])[H:62])(=[O:14])[O:15][H:57])(=[O:18])[O:19][H:58].[P:21](=[O:22])([O:23][H:59])([O:24][H:60])[O:41][P:39]([O:38][C:37]([C@@:36]1([H:73])[O:35][C@:34]([N:33]2:[C:32]([H:67]):[C:31]([H:66]):[C:30](=[O:29]):[N:49]([H:78]):[C:47]:2=[O:48])([H:68])[C@@:45]([O:46][H:76])([H:77])[C@@:43]1([O:44][H:74])[H:75])([H:71])[H:72])(=[O:40])[O:42][H:70]