EVODEX.1-P5428 - Partial Reaction

SMIRKS

[H]N=C(N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)[N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:177])([H:178])[H:179])([H:175])[H:176])([H:173])[H:174])([C:63](=[O:64])[N:65]([C:66]([C:67](=[O:68])[N:69]([C@@:70]([C:71]([C:72]([C:73]([N:74]([H:152])[H:153])=[O:75])([H:154])[H:155])([H:156])[H:157])([C:76](=[O:77])[N:78]([C:79]([C:80]([N:81]([C:82]1:[C:83]([H:158]):[C:84]([H:159]):[C:85]([N+:86](=[O:87])[O-:88]):[C:89]([H:160]):[C:90]:1[N+:91](=[O:92])[O-:93])[H:161])([H:162])[H:163])([H:164])[H:165])[H:166])[H:167])[H:168])([H:169])[H:170])[H:171])[H:172])[H:151])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)C1:C([H]):C([H]):C([H]):C([H]):C:1N([H])[H])C([H])([H])C1:C([H]):C([H]):C([H]):C([H]):C:1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]>>[H][N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:177])([H:178])[H:179])([H:175])[H:176])([H:173])[H:174])([C:63](=[O:64])[N:65]([C:66]([C:67](=[O:68])[N:69]([C@@:70]([C:71]([C:72]([C:73]([N:74]([H:152])[H:153])=[O:75])([H:154])[H:155])([H:156])[H:157])([C:76](=[O:77])[N:78]([C:79]([C:80]([N:81]([C:82]1:[C:83]([H:158]):[C:84]([H:159]):[C:85]([N+:86](=[O:87])[O-:88]):[C:89]([H:160]):[C:90]:1[N+:91](=[O:92])[O-:93])[H:161])([H:162])[H:163])([H:164])[H:165])[H:166])[H:167])[H:168])([H:169])[H:170])[H:171])[H:172])[H:151]

Derived Operators

EVODEX.1-F540 - Elemental Balance

O	-7
C	-38
N	-11
H	-55

EVODEX.1-M512 - Mass Difference

-777.42905

EVODEX.1-E1359 - Reaction Operator E

[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[#6@](-[#7](-[#6](=[#8])-[#6@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6](-[#7](-[#6](=[#8])-[#6](-[#7](-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])-[H])-[H])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6](-[#6](-[#7](-[#6](=[#7]-[H])-[#7](-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6](-[#6](-[#6](-[#7](-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#7:57](-[#6@@:58])-[H:175])-[H])-[H])-[H])-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H]>>[#7:57](-[#6@@:58])(-[H:175])-[H]

EVODEX.1-C676 - Reaction Operator C

[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:57])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#7:57]

EVODEX.1-N833 - Reaction Operator N

[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:57](-[#6@@:58])-[H:162])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#7:57](-[#6@@:58])-[H:162]

EVODEX.1-Em1 - Reaction Operator Em

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

EVODEX.1-Cm1 - Reaction Operator Cm

[#6]-[#7:7]>>[H]-[#7:7]

EVODEX.1-Nm1 - Reaction Operator Nm

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

Source Full Reactions

EVODEX.1-R6179

[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12]([C:13]([N:14]([H:95])[H:96])([H:97])[H:98])([H:99])[H:100])([H:101])[H:102])([H:103])[H:104])([N:15]([C:16](=[O:17])[C@:18]([C:19]([C:20]([C:21]([N:22]([C:23](=[N:24][H:105])[N:25]([H:106])[H:107])[H:108])([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([N:26]([C:27](=[O:28])[C@:29]([C:30]([C:31]([C:32]([H:115])([H:116])[H:117])([C:33]([H:118])([H:119])[H:120])[H:121])([H:122])[H:123])([N:34]([C:35](=[O:36])[C@:37]([C:38]([C:39]1:[C:40]([H:124]):[C:41]([H:125]):[C:42]([H:126]):[C:43]([H:127]):[C:44]:1[H:128])([H:129])[H:130])([N:45]([C:46](=[O:47])[C:48]([N:49]([C:50](=[O:51])[C:52]([N:53]([C:54](=[O:55])[C:56]1:[C:57]([H:131]):[C:58]([H:132]):[C:59]([H:133]):[C:60]([H:134]):[C:61]:1[N:62]([H:135])[H:136])[H:137])([H:138])[H:139])[H:140])([H:141])[H:142])[H:143])[H:144])[H:145])[H:146])[H:147])[H:148])[H:149])[H:150])[H:151])([C:63](=[O:64])[N:65]([C:66]([C:67](=[O:68])[N:69]([C@@:70]([C:71]([C:72]([C:73]([N:74]([H:152])[H:153])=[O:75])([H:154])[H:155])([H:156])[H:157])([C:76](=[O:77])[N:78]([C:79]([C:80]([N:81]([C:82]1:[C:83]([H:158]):[C:84]([H:159]):[C:85]([N+:86](=[O:87])[O-:88]):[C:89]([H:160]):[C:90]:1[N+:91](=[O:92])[O-:93])[H:161])([H:162])[H:163])([H:164])[H:165])[H:166])[H:167])[H:168])([H:169])[H:170])[H:171])[H:172])([H:173])[H:174])([H:175])[H:176])([H:177])([H:178])[H:179].[H][O:94][H:180]>>[C:7](=[O:8])([C@:9]([C:10]([C:11]([C:12]([C:13]([N:14]([H:95])[H:96])([H:97])[H:98])([H:99])[H:100])([H:101])[H:102])([H:103])[H:104])([N:15]([C:16](=[O:17])[C@:18]([C:19]([C:20]([C:21]([N:22]([C:23](=[N:24][H:105])[N:25]([H:106])[H:107])[H:108])([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([N:26]([C:27](=[O:28])[C@:29]([C:30]([C:31]([C:32]([H:115])([H:116])[H:117])([C:33]([H:118])([H:119])[H:120])[H:121])([H:122])[H:123])([N:34]([C:35](=[O:36])[C@:37]([C:38]([C:39]1:[C:40]([H:124]):[C:41]([H:125]):[C:42]([H:126]):[C:43]([H:127]):[C:44]:1[H:128])([H:129])[H:130])([N:45]([C:46](=[O:47])[C:48]([N:49]([C:50](=[O:51])[C:52]([N:53]([C:54](=[O:55])[C:56]1:[C:57]([H:131]):[C:58]([H:132]):[C:59]([H:133]):[C:60]([H:134]):[C:61]:1[N:62]([H:135])[H:136])[H:137])([H:138])[H:139])[H:140])([H:141])[H:142])[H:143])[H:144])[H:145])[H:146])[H:147])[H:148])[H:149])[H:150])[O:94][H:180].[H][N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:177])([H:178])[H:179])([H:175])[H:176])([H:173])[H:174])([C:63](=[O:64])[N:65]([C:66]([C:67](=[O:68])[N:69]([C@@:70]([C:71]([C:72]([C:73]([N:74]([H:152])[H:153])=[O:75])([H:154])[H:155])([H:156])[H:157])([C:76](=[O:77])[N:78]([C:79]([C:80]([N:81]([C:82]1:[C:83]([H:158]):[C:84]([H:159]):[C:85]([N+:86](=[O:87])[O-:88]):[C:89]([H:160]):[C:90]:1[N+:91](=[O:92])[O-:93])[H:161])([H:162])[H:163])([H:164])[H:165])[H:166])[H:167])[H:168])([H:169])[H:170])[H:171])[H:172])[H:151]