EVODEX Logo

EVODEX.1-P2770

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[C:1]([C:2]([C:3]([C:4]([S:5][C:6]([C:7]([C@:8]([N:9]([H:45])[H:46])([C:10](=[O:11])[O:12][H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])([H:60])[H:61].[H][O:44][H:78]>>[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])[S+:5]([C:4]([C:3]([C:2]([C:1]([H:59])([H:60])[H:61])([H:57])[H:58])([H:55])[H:56])([H:53])[H:54])[C:6]([C:7]([C@:8]([N:9]([H:45])[H:46])([C:10](=[O:11])[O:12][H:47])[H:48])([H:49])[H:50])([H:51])[H:52].[H]OP(=O)(O[H])[O:44][H:78]

Derived Operators

EVODEX.1-F219 - Elemental Balance

P1
C10
O6
N5
H13

EVODEX.1-M287 - Mass Difference

330.06049

EVODEX.1-E928 - Reaction Operator E

Reaction Operator E SMIRKS

[#6:40]-[#16:41]-[#6:42].[#8:32](-[H:79])-[H]>>[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#16:41](-[#6:40])-[#6:42])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H].[#8](-[#15](=[#8])(-[#8]-[H])-[#8:32]-[H:79])-[H]

EVODEX.1-C416 - Reaction Operator C

Reaction Operator C SMIRKS

[#16:41].[H]-[#8:32]>>[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])-[#16:41].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:32]

EVODEX.1-N497 - Reaction Operator N

Reaction Operator N SMIRKS

[#6:40]-[#16:41]-[#6:42].[H]-[#8:32]-[H:79]>>[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])-[#16:41](-[#6:40])-[#6:42].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:32]-[H:79]

EVODEX.1-Em530 - Reaction Operator Em

Reaction Operator Em SMIRKS

[#6:40]-[#16:41]-[#6:42].[H]-[#8:32]>>[#6]-[#6](-[H])(-[H])-[#16:41](-[#6:40])-[#6:42].[#8]-[#15](=[#8])(-[#8])-[#8:32]

EVODEX.1-Cm248 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[#16:41].[H]-[#8:32]>>[#6]-[#16:41].[#15]-[#8:32]

EVODEX.1-Nm481 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[#6:40]-[#16:41]-[#6:42].[H]-[#8:32]>>[#6]-[#6](-[H])(-[H])-[#16:41](-[#6:40])-[#6:42].[#8]-[#15](=[#8])(-[#8])-[#8:32]

Source Full Reactions

EVODEX.1-R3484

Full Reaction Rendering

[C:1]([C:2]([C:3]([C:4]([S:5][C:6]([C:7]([C@:8]([N:9]([H:45])[H:46])([C:10](=[O:11])[O:12][H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])([H:60])[H:61].[HH].[N:13]([C:14]1:[N:15]:[C:16]([H:62]):[N:17]:[C:18]2:[C:19]:1:[N:20]:[C:21]([H:63]):[N:22]:2[C@:23]1([H:64])[O:24][C@@:25]([C:26]([O:27][P:28](=[O:29])([O:30][H:65])[O:31][P:32](=[O:33])([O:34][H:66])[O:35][P:36](=[O:37])([O:38][H:67])[O:39][H:68])([H:69])[H:70])([H:71])[C@:40]([O:41][H:72])([H:73])[C@:42]1([O:43][H:74])[H:75])([H:76])[H:77].[H][O:44][H:78]>>[C:1]([C:2]([C:3]([C:4]([S+:5]([C:6]([C:7]([C@:8]([N:9]([H:45])[H:46])([C:10](=[O:11])[O:12][H:47])[H:48])([H:49])[H:50])([H:51])[H:52])[C:26]([C@@:25]1([H:71])[O:24][C@:23]([N:22]2:[C:18]3:[N:17]:[C:16]([H:62]):[N:15]:[C:14]([N:13]([H:76])[H:77]):[C:19]:3:[N:20]:[C:21]:2[H:63])([H:64])[C@@:42]([O:43][H:74])([H:75])[C@@:40]1([O:41][H:72])[H:73])([H:69])[H:70])([H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])([H:60])[H:61].[H][O:27][P:28](=[O:29])([O:30][H:65])[O:44][H:78].[H][O:31][P:32](=[O:33])([O:34][H:66])[O:35][P:36](=[O:37])([O:38][H:67])[O:39][H:68]