EVODEX.1-P5431 - 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:129])[H:130])([H:131])[H:132])([H:133])[H:134])([H:135])[H:136])([H:137])[H:138])([C:55](=[O:56])[N:57]([C@:58]([C:59](=[O:60])[N:61]([C:62]([C:63](=[O:64])[N:65]([C@@:66]([C:67]([C:68]([C:69]([N:70]([H:139])[H:140])=[O:71])([H:141])[H:142])([H:143])[H:144])([C:72](=[O:73])[N:74]([C:75]([C:76]([N:77]([C:78]1:[C:79]([H:145]):[C:80]([H:146]):[C:81]([N+:82](=[O:83])[O-:84]):[C:85]([H:147]):[C:86]:1[N+:87](=[O:88])[O-:89])[H:148])([H:149])[H:150])([H:151])[H:152])[H:153])[H:154])[H:155])([H:156])[H:157])[H:158])([C:90]([C:91]([H:159])([H:160])[H:161])([C:92]([H:162])([H:163])[H:164])[H:165])[H:166])[H:167])[H:168])[H:169])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:129])[H:130])([H:131])[H:132])([H:133])[H:134])([H:135])[H:136])([H:137])[H:138])([C:55](=[O:56])[N:57]([C@:58]([C:59](=[O:60])[N:61]([C:62]([C:63](=[O:64])[N:65]([C@@:66]([C:67]([C:68]([C:69]([N:70]([H:139])[H:140])=[O:71])([H:141])[H:142])([H:143])[H:144])([C:72](=[O:73])[N:74]([C:75]([C:76]([N:77]([C:78]1:[C:79]([H:145]):[C:80]([H:146]):[C:81]([N+:82](=[O:83])[O-:84]):[C:85]([H:147]):[C:86]:1[N+:87](=[O:88])[O-:89])[H:148])([H:149])[H:150])([H:151])[H:152])[H:153])[H:154])[H:155])([H:156])[H:157])[H:158])([C:90]([C:91]([H:159])([H:160])[H:161])([C:92]([H:162])([H:163])[H:164])[H:165])[H:166])[H:167])[H:168])[H:169]

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-R6182

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