EVODEX.1-P5415 - 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:48]([C@@:49]([C:50]([C:51]([C:52]([C:53]([N:54]([H:132])[H:133])([H:134])[H:135])([H:136])[H:137])([H:138])[H:139])([H:140])[H:141])([C:55](=[O:56])[N:57]([C@@:58]([C:59]([C:60]1:[C:61]([H:142]):[N:62]:[C:63]([H:143]):[N:64]:1[H:144])([H:145])[H:146])([C:65](=[O:66])[N:67]([C:68]([C:69](=[O:70])[N:71]([C@@:72]([C:73]([C:74]([C:75]([N:76]([H:147])[H:148])=[O:77])([H:149])[H:150])([H:151])[H:152])([C:78](=[O:79])[N:80]([C:81]([C:82]([N:83]([C:84]1:[C:85]([H:153]):[C:86]([H:154]):[C:87]([N+:88](=[O:89])[O-:90]):[C:91]([H:155]):[C:92]:1[N+:93](=[O:94])[O-:95])[H:156])([H:157])[H:158])([H:159])[H:160])[H:161])[H:162])[H:163])([H:164])[H:165])[H:166])[H:167])[H:168])[H:169])[H:170])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:48]([C@@:49]([C:50]([C:51]([C:52]([C:53]([N:54]([H:132])[H:133])([H:134])[H:135])([H:136])[H:137])([H:138])[H:139])([H:140])[H:141])([C:55](=[O:56])[N:57]([C@@:58]([C:59]([C:60]1:[C:61]([H:142]):[N:62]:[C:63]([H:143]):[N:64]:1[H:144])([H:145])[H:146])([C:65](=[O:66])[N:67]([C:68]([C:69](=[O:70])[N:71]([C@@:72]([C:73]([C:74]([C:75]([N:76]([H:147])[H:148])=[O:77])([H:149])[H:150])([H:151])[H:152])([C:78](=[O:79])[N:80]([C:81]([C:82]([N:83]([C:84]1:[C:85]([H:153]):[C:86]([H:154]):[C:87]([N+:88](=[O:89])[O-:90]):[C:91]([H:155]):[C:92]:1[N+:93](=[O:94])[O-:95])[H:156])([H:157])[H:158])([H:159])[H:160])[H:161])[H:162])[H:163])([H:164])[H:165])[H:166])[H:167])[H:168])[H:169])[H:170]

Derived Operators

EVODEX.1-F521 - Elemental Balance

O	-6
C	-32
N	-9
H	-43

EVODEX.1-M494 - Mass Difference

-649.33399

EVODEX.1-E1339 - 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])-[#7:48](-[#6@@:49])-[H:171])-[H])-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H]>>[#7:48](-[#6@@:49])(-[H:171])-[H]

EVODEX.1-C675 - Reaction Operator C

[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:48])-[#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]-[#7:48]

EVODEX.1-N832 - Reaction Operator N

[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:48](-[#6@@:49])-[H:169])-[#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]-[#7:48](-[#6@@:49])-[H:169]

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-R6167

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