EVODEX Logo

EVODEX.1-P3445

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[N:1]([C:2]1:[N:3]:[C:4]([H:43]):[N:5]:[C:6]2:[C:7]:1:[N:8]:[C:9]([H:44]):[N:10]:2[C@:11]1([H:45])[O:12][C@@:13]([C:14]([O:15][H:46])([H:47])[H:48])([H:49])[C@:16]([O:17][P:18](=[O:19])([O:20][H:50])[O:21][H:51])([H:52])[C@:22]1([O:23][H:53])[H:54])([H:55])[H:56]>>[H][O:17][C@:16]1([H:52])[C@:13]([C:14]([O:15][H:46])([H:47])[H:48])([H:49])[O:12][C@:11]([N:10]2:[C:6]3:[N:5]:[C:4]([H:43]):[N:3]:[C:2]([N:1]([H:55])[H:56]):[C:7]:3:[N:8]:[C:9]:2[H:44])([H:45])[C@@:22]1([O:23][H:53])[H:54].[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])O[P:18](=[O:19])([O:20][H:50])[O:21][H:51]

Derived Operators

EVODEX.1-F444 - Elemental Balance

O5
C10
N4
H12

EVODEX.1-M427 - Mass Difference

268.08086

EVODEX.1-E1253 - Reaction Operator E

Reaction Operator E SMIRKS

[#8:1]=[#15:2](-[#8:3])(-[#8:4])-[#8:5]-[#6:6]>>[#8:1]=[#15:2](-[#8:3])(-[#8:4])-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6]3:[#7]:[#6](-[H]):[#7](-[H]):[#6](=[#8]):[#6]:3:[#7]:[#6]:2-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H].[#8:5](-[#6:6])-[H]

EVODEX.1-C1317 - Reaction Operator C

Reaction Operator C SMIRKS

([#8:17]-[#15:18].[#6@@:13].[#6@:22])>>([H]-[#8:17].[#6@:13].[#6@@:22]).[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]-[#15:18]

EVODEX.1-N1655 - Reaction Operator N

Reaction Operator N SMIRKS

[#8:12]1-[#6@:11]-[#6@@:22](-[#6@:16](-[#6@:13]-1(-[#6:14])-[H:49])-[#8:17]-[#15:18](=[#8:19])(-[#8:20])-[#8:21])(-[#8:23])-[H:54]>>[H]-[#8:17]-[#6@@:16]1-[#6@:13](-[#6:14])(-[H:49])-[#8:12]-[#6@:11]-[#6@@:22]-1(-[#8:23])-[H:54].[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]-[#15:18](=[#8:19])(-[#8:20])-[#8:21]

EVODEX.1-Em64 - Reaction Operator Em

Reaction Operator Em SMIRKS

[#6:2]-[#8:4]-[#15:5](=[#8:6])(-[#8:7])-[#8:8]>>[H]-[#8:4]-[#6:2].[#6]-[#8]-[#15:5](=[#8:6])(-[#8:7])-[#8:8]

EVODEX.1-Cm10 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

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

EVODEX.1-Nm77 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[#6:2]-[#8:4]-[#15:5](=[#8:6])(-[#8:7])-[#8:8]>>[H]-[#8:4]-[#6:2].[#6]-[#8]-[#15:5](=[#8:6])(-[#8:7])-[#8:8]

Source Full Reactions

EVODEX.1-R4130

Full Reaction Rendering

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