EVODEX Logo

EVODEX.1-P7144

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][N:15]([C@:14]([C:13]([C:12]([S:11][C:10]([H:58])([H:59])[H:60])([H:56])[H:57])([H:54])[H:55])([C:16](=[O:17])[O:18][H:52])[H:53])[H:50].[C:1]([S:2][C:3]([C:4]([C@@:5]([N:6]([H:61])[H:62])([C:7](=[O:8])[O:9][H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])([H:70])[H:71]>>[C:1]([S:2][C:3]([C:4]([C@@:5]([N:6]([H:61])[H:62])([C:7](=[O:8])[N:15]([C@:14]([C:13]([C:12]([S:11][C:10]([H:58])([H:59])[H:60])([H:56])[H:57])([H:54])[H:55])([C:16](=[O:17])[O:18][H:52])[H:53])[H:50])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])([H:70])[H:71].[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:9][H:63]

Derived Operators

EVODEX.1-F112 - Elemental Balance

P2
O9
C10
N5
H13

EVODEX.1-M32 - Mass Difference

409.01899

EVODEX.1-C181 - Reaction Operator C

Reaction Operator C SMIRKS

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

EVODEX.1-N95 - Reaction Operator N

Reaction Operator N SMIRKS

[#6:42](-[#6@:40])(=[#8:43])-[#8:44]-[H:108].[H]-[#7:49](-[#6@@:48])-[H:116]>>[#6:42](-[#6@:40])(=[#8:43])-[#7:49](-[#6@@:48])-[H:116].[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])-[#8:44]-[H:108]

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-R7727

Full Reaction Rendering

[H][N:15]([C@:14]([C:13]([C:12]([S:11][C:10]([H:58])([H:59])[H:60])([H:56])[H:57])([H:54])[H:55])([C:16](=[O:17])[O:18][H:52])[H:53])[H:50].[C:1]([S:2][C:3]([C:4]([C@@:5]([N:6]([H:61])[H:62])([C:7](=[O:8])[O:9][H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])([H:70])[H:71].[N:19]([C:20]1:[N:21]:[C:22]([H:72]):[N:23]:[C:24]2:[C:25]:1:[N:26]:[C:27]([H:73]):[N:28]:2[C@:29]1([H:74])[O:30][C@@:31]([C:32]([O:33][P:34](=[O:35])([O:36][H:75])[O:37][P:38](=[O:39])([O:40][H:76])[O:41][P:42](=[O:43])([O:44][H:77])[O:45][H:78])([H:79])[H:80])([H:81])[C@:46]([O:47][H:82])([H:83])[C@:48]1([O:49][H:84])[H:85])([H:86])[H:87]>>[C:1]([S:2][C:3]([C:4]([C@@:5]([N:6]([H:61])[H:62])([C:7](=[O:8])[N:15]([C@:14]([C:13]([C:12]([S:11][C:10]([H:58])([H:59])[H:60])([H:56])[H:57])([H:54])[H:55])([C:16](=[O:17])[O:18][H:52])[H:53])[H:50])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])([H:70])[H:71].[H][O:41][P:42](=[O:43])([O:44][H:77])[O:45][H:78].[O:9]([P:38]([O:37][P:34]([O:33][C:32]([C@@:31]1([H:81])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:72]):[N:21]:[C:20]([N:19]([H:86])[H:87]):[C:25]:3:[N:26]:[C:27]:2[H:73])([H:74])[C@@:48]([O:49][H:84])([H:85])[C@@:46]1([O:47][H:82])[H:83])([H:79])[H:80])(=[O:35])[O:36][H:75])(=[O:39])[O:40][H:76])[H:63]