EVODEX.1-P84 - Partial Reaction

SMIRKS

[H][C@:51]1([O:52][H])[C:50]([H:88])=[C:49]([H:87])[C@@:48]([C:47]([C@:46]([N:45]([H:99])[H:100])([C:55](=[O:56])[O:57][H:97])[H:98])([H:95])[H:96])([H:86])[C:54]([H:93])([H:94])[C:53]1([H:91])[H:92]>>[N:45]([C@@:46]([C:47]([C@@:48]1([H:86])[C:49]([H:87])=[C:50]([H:88])[C:51](=[O:52])[C:53]([H:91])([H:92])[C:54]1([H:93])[H:94])([H:95])[H:96])([C:55](=[O:56])[O:57][H:97])[H:98])([H:99])[H:100]

Derived Operators

EVODEX.1-F4 - Elemental Balance

-2

EVODEX.1-M5 - Mass Difference

-2.01566

EVODEX.1-C953 - Reaction Operator C

([H]-[#6:11]-[#8:12]-[H].[#6@@:8])>>([#6:11]=[#8:12].[#6@:8])

EVODEX.1-N1458 - Reaction Operator N

([H]-[#6@:51](-[#8:52]-[H])(-[#6:50])-[#6:53].[#6:47]-[#6@:46](-[#7:45])(-[#6:55])-[H:98])>>([#7:45]-[#6@@:46](-[#6:47])(-[#6:55])-[H:98].[#6:50]-[#6:51](=[#8:52])-[#6:53])

EVODEX.1-Em162 - Reaction Operator Em

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

EVODEX.1-Cm43 - Reaction Operator Cm

[H]-[#6:50]-[#8:51]-[H]>>[#6:50]=[#8:51]

EVODEX.1-Nm68 - Reaction Operator Nm

[H]-[#6:3](-[#6:2])(-[#8:4]-[H])-[#6:5]>>[#6:2]-[#6:3](=[#8:4])-[#6:5]

Source Full Reactions

EVODEX.1-R113

[N:1]([C:2](=[O:3])[C:4]1:[C:5]([H:58]):[C:6]([H:59]):[C:7]([H:60]):[N+:8]([C@:9]2([H:61])[O:10][C@@:11]([C:12]([O:13][P:14](=[O:15])([O:16][H:62])[O:17][P:18](=[O:19])([O:20][H:63])[O:21][C:22]([C@@:23]3([H:64])[O:24][C@:25]([N:26]4:[C:27]([H:65]):[N:28]:[C:29]5:[C:30]([N:31]([H:66])[H:67]):[N:32]:[C:33]([H:68]):[N:34]:[C:35]:4:5)([H:69])[C@@:36]([O:37][H:70])([H:71])[C@@:38]3([O:39][H:72])[H:73])([H:74])[H:75])([H:76])[H:77])([H:78])[C@:40]([O:41][H:79])([H:80])[C@:42]2([O:43][H:81])[H:82]):[C:44]:1[H:83])([H:84])[H:85].[H][C@:51]1([O:52][H])[C:50]([H:88])=[C:49]([H:87])[C@@:48]([C:47]([C@:46]([N:45]([H:99])[H:100])([C:55](=[O:56])[O:57][H:97])[H:98])([H:95])[H:96])([H:86])[C:54]([H:93])([H:94])[C:53]1([H:91])[H:92]>>[HH].[H][C:5]1([H:58])[C:4]([C:2]([N:1]([H:84])[H:85])=[O:3])=[C:44]([H:83])[N:8]([C@:9]2([H:61])[O:10][C@@:11]([C:12]([O:13][P:14](=[O:15])([O:16][H:62])[O:17][P:18](=[O:19])([O:20][H:63])[O:21][C:22]([C@@:23]3([H:64])[O:24][C@:25]([N:26]4:[C:27]([H:65]):[N:28]:[C:29]5:[C:30]([N:31]([H:66])[H:67]):[N:32]:[C:33]([H:68]):[N:34]:[C:35]:4:5)([H:69])[C@@:36]([O:37][H:70])([H:71])[C@@:38]3([O:39][H:72])[H:73])([H:74])[H:75])([H:76])[H:77])([H:78])[C@:40]([O:41][H:79])([H:80])[C@:42]2([O:43][H:81])[H:82])[C:7]([H:60])=[C:6]1[H:59].[N:45]([C@@:46]([C:47]([C@@:48]1([H:86])[C:49]([H:87])=[C:50]([H:88])[C:51](=[O:52])[C:53]([H:91])([H:92])[C:54]1([H:93])[H:94])([H:95])[H:96])([C:55](=[O:56])[O:57][H:97])[H:98])([H:99])[H:100]