EVODEX Logo

EVODEX.1-P7451

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][N:5]([C@@:4]([C:2]([C:1]([H:57])([H:58])[H:59])([C:3]([H:49])([H:50])[H:51])[H:56])([C:6](=[O:7])[O:8][H:54])[H:55])[H:52].[C:9]([S:10][C:11]([C:12]([C@:13]([N:14]([H:60])[H:61])([C:15](=[O:16])[O:17][H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])([H:69])[H:70]>>[C:1]([C:2]([C:3]([H:49])([H:50])[H:51])([C@:4]([N:5]([C:15]([C@:13]([C:12]([C:11]([S:10][C:9]([H:68])([H:69])[H:70])([H:66])[H:67])([H:64])[H:65])([N:14]([H:60])[H:61])[H:63])=[O:16])[H:52])([C:6](=[O:7])[O:8][H:54])[H:55])[H:56])([H:57])([H:58])[H:59].[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])OP(=O)(O[H])[O:17][H:62]

Derived Operators

EVODEX.1-F112 - Elemental Balance

P2
O9
C10
N5
H13

EVODEX.1-M32 - Mass Difference

409.01899

EVODEX.1-E718 - Reaction Operator E

Reaction Operator E SMIRKS

[#6:2]-[#6:3](=[#8:4])-[#8:5]-[H:51].[#7:6](-[#6@:7])(-[H:84])-[H]>>[#6:2]-[#6:3](=[#8:4])-[#7:6](-[#6@:7])-[H:84].[#8:5](-[#15](-[#8]-[#15](-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6]3:[#7]:[#6](-[H]):[#7]:[#6](-[#7](-[H])-[H]):[#6]:3:[#7]:[#6]:2-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H])(=[#8])-[#8]-[H])(=[#8])-[#8]-[H])-[H:51]

EVODEX.1-C1031 - Reaction Operator C

Reaction Operator C SMIRKS

[H]-[#7:5]-[#6@@:4].[#6:15]-[#8:17]>>[#7:5](-[#6@:4])-[#6:15].[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](=[#8])(-[#8]-[H])-[#8:17]

EVODEX.1-N1285 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#7:5](-[#6@@:4](-[#6:2])(-[#6:6])-[H:55])-[H:52].[#6:15](-[#6@:13])(=[#8:16])-[#8:17]-[H:62]>>[#6:2]-[#6@:4](-[#7:5](-[#6:15](-[#6@:13])=[#8:16])-[H:52])(-[#6:6])-[H:55].[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](=[#8])(-[#8]-[H])-[#8:17]-[H:62]

EVODEX.1-Em41 - Reaction Operator Em

Reaction Operator Em SMIRKS

[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:49]-[#6:48]>>[#6:40]-[#6:42](=[#8:43])-[#7:49]-[#6:48].[#8]-[#15](=[#8])(-[#8])-[#8:44]

EVODEX.1-Cm60 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[#6:42]-[#8:44].[H]-[#7:49]>>[#6:42]-[#7:49].[#15]-[#8:44]

EVODEX.1-Nm46 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:49]-[#6:48]>>[#6:40]-[#6:42](=[#8:43])-[#7:49]-[#6:48].[#8]-[#15](=[#8])(-[#8])-[#8:44]

Source Full Reactions

EVODEX.1-R7864

Full Reaction Rendering

[H][N:5]([C@@:4]([C:2]([C:1]([H:57])([H:58])[H:59])([C:3]([H:49])([H:50])[H:51])[H:56])([C:6](=[O:7])[O:8][H:54])[H:55])[H:52].[C:9]([S:10][C:11]([C:12]([C@:13]([N:14]([H:60])[H:61])([C:15](=[O:16])[O:17][H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])([H:69])[H:70].[N:18]([C:19]1:[N:20]:[C:21]([H:71]):[N:22]:[C:23]2:[C:24]:1:[N:25]:[C:26]([H:72]):[N:27]:2[C@:28]1([H:73])[O:29][C@@:30]([C:31]([O:32][P:33](=[O:34])([O:35][H:74])[O:36][P:37](=[O:38])([O:39][H:75])[O:40][P:41](=[O:42])([O:43][H:76])[O:44][H:77])([H:78])[H:79])([H:80])[C@:45]([O:46][H:81])([H:82])[C@:47]1([O:48][H:83])[H:84])([H:85])[H:86]>>[C:1]([C:2]([C:3]([H:49])([H:50])[H:51])([C@:4]([N:5]([C:15]([C@:13]([C:12]([C:11]([S:10][C:9]([H:68])([H:69])[H:70])([H:66])[H:67])([H:64])[H:65])([N:14]([H:60])[H:61])[H:63])=[O:16])[H:52])([C:6](=[O:7])[O:8][H:54])[H:55])[H:56])([H:57])([H:58])[H:59].[O:17]([P:37]([O:36][P:33]([O:32][C:31]([C@@:30]1([H:80])[O:29][C@:28]([N:27]2:[C:23]3:[N:22]:[C:21]([H:71]):[N:20]:[C:19]([N:18]([H:85])[H:86]):[C:24]:3:[N:25]:[C:26]:2[H:72])([H:73])[C@@:47]([O:48][H:83])([H:84])[C@@:45]1([O:46][H:81])[H:82])([H:78])[H:79])(=[O:34])[O:35][H:74])(=[O:38])[O:39][H:75])[H:62].[H][O:40][P:41](=[O:42])([O:43][H:76])[O:44][H:77]