EVODEX.1-P5390 - Partial Reaction

SMIRKS

[H]C1:C([H]):C([H]):C(C([H])([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)[N:28]([C@:20]([C:18]([N:17]([C:9]([C:7]([N:6]([C@@:5]([C:4]([C:2]([C:1]([H:174])([H:175])[H:176])([C:3]([H:93])([H:94])[H:95])[H:173])([H:171])[H:172])([C:65](=[O:66])[N:67]([C:68]([C:69]([C:70]([C:71]([N:72]([H:153])[H:154])=[O:73])([H:155])[H:156])([H:157])[H:158])([C:74](=[O:75])[N:76]([C:77]([C:78]([N:79]([C:80]2:[C:81]([H:159]):[C:82]([H:160]):[C:83]([N+:84](=[O:85])[O-:86]):[C:87]([H:161]):[C:88]:2[N+:89](=[O:90])[O-:91])[H:162])([H:163])[H:164])([H:165])[H:166])[H:167])[H:168])[H:169])[H:170])[H:152])=[O:8])([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:96])[N:16]([H:97])[H:98])[H:99])([H:100])[H:101])([H:102])[H:103])([H:104])[H:105])[H:151])[H:150])=[O:19])([C:21]([C:22]([C:23]([N:24]([C:25](=[N:26][H:106])[N:27]([H:107])[H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:149])[H:148])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)C2:C([H]):C([H]):C([H]):C([H]):C:2N([H])[H]):C([H]):C:1[H]>>[H][N:28]([C@:20]([C:18]([N:17]([C:9]([C:7]([N:6]([C@@:5]([C:4]([C:2]([C:1]([H:174])([H:175])[H:176])([C:3]([H:93])([H:94])[H:95])[H:173])([H:171])[H:172])([C:65](=[O:66])[N:67]([C:68]([C:69]([C:70]([C:71]([N:72]([H:153])[H:154])=[O:73])([H:155])[H:156])([H:157])[H:158])([C:74](=[O:75])[N:76]([C:77]([C:78]([N:79]([C:80]1:[C:81]([H:159]):[C:82]([H:160]):[C:83]([N+:84](=[O:85])[O-:86]):[C:87]([H:161]):[C:88]:1[N+:89](=[O:90])[O-:91])[H:162])([H:163])[H:164])([H:165])[H:166])[H:167])[H:168])[H:169])[H:170])[H:152])=[O:8])([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:96])[N:16]([H:97])[H:98])[H:99])([H:100])[H:101])([H:102])[H:103])([H:104])[H:105])[H:151])[H:150])=[O:19])([C:21]([C:22]([C:23]([N:24]([C:25](=[N:26][H:106])[N:27]([H:107])[H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:149])[H:148]

Derived Operators

EVODEX.1-F526 - Elemental Balance

O	-5
C	-26
N	-5
H	-31

EVODEX.1-M498 - Mass Difference

-493.23273

EVODEX.1-E1345 - 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])-[#7:37](-[#6@@:38])-[H:173])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H]>>[#7:37](-[#6@@:38])(-[H:173])-[H]

EVODEX.1-C671 - Reaction Operator C

[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:37])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:37]

EVODEX.1-N828 - Reaction Operator N

[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:37](-[#6@@:38])-[H:171])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:37](-[#6@@:38])-[H:171]

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-R6141

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