EVODEX.1-P5303 - Partial Reaction

SMIRKS

[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N([C:14](=[O:15])[C@:16]([C:17]([C:18]2:[C:19]([H:88]):[C:20]([H:89]):[C:21]([O:22][H:90]):[C:23]([H:91]):[C:24]:2[H:92])([H:93])[H:94])([N:25]([C:26](=[O:27])[C@:28]([C:29]([C:30]([N:31]([H:95])[H:96])=[O:32])([H:97])[H:98])([N:33]([C:34](=[O:35])[C@:36]([C:37]([C:38]([C:39]([N:40]([H:99])[H:100])=[O:41])([H:101])[H:102])([H:103])[H:104])([N:42]([C:43](=[O:44])[C@:45]([C:46]([C:47]([N:48]([H:105])[H:106])=[O:49])([H:107])[H:108])([N:50]([C:51](=[O:52])[C@@:53]([N:54]([H:109])[H:110])([C:55]([C:56]([H:111])([H:112])[H:113])([C:57]([H:114])([H:115])[H:116])[H:117])[H:118])[H:119])[H:120])[H:121])[H:122])[H:123])[H:124])[H:125])[H:126])C([H])([H])C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H]>>[H]O[C:14](=[O:15])[C@:16]([C:17]([C:18]1:[C:19]([H:88]):[C:20]([H:89]):[C:21]([O:22][H:90]):[C:23]([H:91]):[C:24]:1[H:92])([H:93])[H:94])([N:25]([C:26](=[O:27])[C@:28]([C:29]([C:30]([N:31]([H:95])[H:96])=[O:32])([H:97])[H:98])([N:33]([C:34](=[O:35])[C@:36]([C:37]([C:38]([C:39]([N:40]([H:99])[H:100])=[O:41])([H:101])[H:102])([H:103])[H:104])([N:42]([C:43](=[O:44])[C@:45]([C:46]([C:47]([N:48]([H:105])[H:106])=[O:49])([H:107])[H:108])([N:50]([C:51](=[O:52])[C@@:53]([N:54]([H:109])[H:110])([C:55]([C:56]([H:111])([H:112])[H:113])([C:57]([H:114])([H:115])[H:116])[H:117])[H:118])[H:119])[H:120])[H:121])[H:122])[H:123])[H:124])[H:125])[H:126]

Derived Operators

EVODEX.1-F511 - Elemental Balance

O	-5
C	-21
N	-5
H	-35

EVODEX.1-M484 - Mass Difference

-437.26405

EVODEX.1-E1329 - Reaction Operator E

[#6](-[#6](-[#6@](-[#6](-[H])(-[H])-[H])(-[#6@](-[#7](-[#6](=[#8])-[#6@]1(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7]-1-[#6:14](=[#8:15])-[#6@:16])-[H])(-[#6](=[#8])-[#7](-[#6@](-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6](-[#6](-[#7](-[H])-[H])=[#8])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H])(-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])-[H])-[H])-[H])-[H])(-[H])-[H])(-[H])(-[H])-[H]>>[#6:14](=[#8:15])(-[#6@:16])-[#8]-[H]

EVODEX.1-C660 - Reaction Operator C

[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@]1(-[H])-[#7](-[#6:14])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[H])-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H]>>[H]-[#8]-[#6:14]

EVODEX.1-N817 - Reaction Operator N

[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@]1(-[H])-[#7](-[#6:14](=[#8:15])-[#6@:16])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[H])-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H]>>[H]-[#8]-[#6:14](=[#8:15])-[#6@:16]

EVODEX.1-Em53 - Reaction Operator Em

[#6]-[#7](-[#6:2](-[#6:1])=[#8:3])-[#6]>>[H]-[#8]-[#6:2](-[#6:1])=[#8:3]

EVODEX.1-Cm4 - Reaction Operator Cm

[#7]-[#6:42]>>[#8]-[#6:42]

EVODEX.1-Nm60 - Reaction Operator Nm

[#6]-[#7](-[#6:2](-[#6:1])=[#8:3])-[#6]>>[H]-[#8]-[#6:2](-[#6:1])=[#8:3]

Source Full Reactions

EVODEX.1-R6059

[C:1]([C:2]([C@:3]([C:4]([H:78])([H:79])[H:80])([C@:5]([N:6]([C:7](=[O:8])[C@:9]1([H:81])[C:10]([H:82])([H:83])[C:11]([H:84])([H:85])[C:12]([H:86])([H:87])[N:13]1[C:14](=[O:15])[C@:16]([C:17]([C:18]1:[C:19]([H:88]):[C:20]([H:89]):[C:21]([O:22][H:90]):[C:23]([H:91]):[C:24]:1[H:92])([H:93])[H:94])([N:25]([C:26](=[O:27])[C@:28]([C:29]([C:30]([N:31]([H:95])[H:96])=[O:32])([H:97])[H:98])([N:33]([C:34](=[O:35])[C@:36]([C:37]([C:38]([C:39]([N:40]([H:99])[H:100])=[O:41])([H:101])[H:102])([H:103])[H:104])([N:42]([C:43](=[O:44])[C@:45]([C:46]([C:47]([N:48]([H:105])[H:106])=[O:49])([H:107])[H:108])([N:50]([C:51](=[O:52])[C@@:53]([N:54]([H:109])[H:110])([C:55]([C:56]([H:111])([H:112])[H:113])([C:57]([H:114])([H:115])[H:116])[H:117])[H:118])[H:119])[H:120])[H:121])[H:122])[H:123])[H:124])[H:125])[H:126])[H:127])([C:58](=[O:59])[N:60]([C@:61]([C:62](=[O:63])[N:64]([C@@:65]([C:66]([C:67]([C:68]([N:69]([H:128])[H:129])=[O:70])([H:130])[H:131])([H:132])[H:133])([C:71](=[O:72])[O:73][H:134])[H:135])[H:136])([C:74]([C:75]([H:137])([H:138])[H:139])([C:76]([H:140])([H:141])[H:142])[H:143])[H:144])[H:145])[H:146])[H:147])([H:148])[H:149])([H:150])([H:151])[H:152].[H][O:77][H:153]>>[C:14](=[O:15])([C@:16]([C:17]([C:18]1:[C:19]([H:88]):[C:20]([H:89]):[C:21]([O:22][H:90]):[C:23]([H:91]):[C:24]:1[H:92])([H:93])[H:94])([N:25]([C:26](=[O:27])[C@:28]([C:29]([C:30]([N:31]([H:95])[H:96])=[O:32])([H:97])[H:98])([N:33]([C:34](=[O:35])[C@:36]([C:37]([C:38]([C:39]([N:40]([H:99])[H:100])=[O:41])([H:101])[H:102])([H:103])[H:104])([N:42]([C:43](=[O:44])[C@:45]([C:46]([C:47]([N:48]([H:105])[H:106])=[O:49])([H:107])[H:108])([N:50]([C:51](=[O:52])[C@@:53]([N:54]([H:109])[H:110])([C:55]([C:56]([H:111])([H:112])[H:113])([C:57]([H:114])([H:115])[H:116])[H:117])[H:118])[H:119])[H:120])[H:121])[H:122])[H:123])[H:124])[H:125])[H:126])[O:77][H:153].[H][N:13]1[C@@:9]([C:7]([N:6]([C@@:5]([C@:3]([C:2]([C:1]([H:150])([H:151])[H:152])([H:148])[H:149])([C:4]([H:78])([H:79])[H:80])[H:147])([C:58](=[O:59])[N:60]([C@:61]([C:62](=[O:63])[N:64]([C@@:65]([C:66]([C:67]([C:68]([N:69]([H:128])[H:129])=[O:70])([H:130])[H:131])([H:132])[H:133])([C:71](=[O:72])[O:73][H:134])[H:135])[H:136])([C:74]([C:75]([H:137])([H:138])[H:139])([C:76]([H:140])([H:141])[H:142])[H:143])[H:144])[H:145])[H:146])[H:127])=[O:8])([H:81])[C:10]([H:82])([H:83])[C:11]([H:84])([H:85])[C:12]1([H:86])[H:87]