EVODEX.1-P5058 - Partial Reaction

SMIRKS

[H]C1:C([H]):C([H]):C(C([H])([H])[C@@]([H])(C(=O)[N:38]([C@@:39]([C:40]([O:41][H:113])([H:114])[H:115])([C:42](=[O:43])[N:44]([C@@:45]([C:46]([H:116])([H:117])[H:118])([C:47](=[O:48])[N:49]([C@@:50]([C:51]([C:52]([C:53]([C:54]([N:55]([H:119])[H:120])([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([C:56](=[O:57])[N:58]([C@@:59]([C:60]([C:61]([C:62](=[O:63])[N:64]([C:65]([C:66]([N:67]([C:68]2:[C:69]([H:129]):[C:70]([H:130]):[C:71]([N+:72](=[O:73])[O-:74]):[C:75]([H:131]):[C:76]:2[N+:77](=[O:78])[O-:79])[H:132])([H:133])[H:134])([H:135])[H:136])[H:137])([H:138])[H:139])([H:140])[H:141])([C:80](=[O:81])[O:82][H:142])[H:143])[H:144])[H:145])[H:146])[H:147])[H:148])[H:149])[H:150])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C2:C([H]):C([H]):C([H]):C([H]):C:2N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]):C([H]):C:1[H]>>[H][N:38]([C@@:39]([C:40]([O:41][H:113])([H:114])[H:115])([C:42](=[O:43])[N:44]([C@@:45]([C:46]([H:116])([H:117])[H:118])([C:47](=[O:48])[N:49]([C@@:50]([C:51]([C:52]([C:53]([C:54]([N:55]([H:119])[H:120])([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([C:56](=[O:57])[N:58]([C@@:59]([C:60]([C:61]([C:62](=[O:63])[N:64]([C:65]([C:66]([N:67]([C:68]1:[C:69]([H:129]):[C:70]([H:130]):[C:71]([N+:72](=[O:73])[O-:74]):[C:75]([H:131]):[C:76]:1[N+:77](=[O:78])[O-:79])[H:132])([H:133])[H:134])([H:135])[H:136])[H:137])([H:138])[H:139])([H:140])[H:141])([C:80](=[O:81])[O:82][H:142])[H:143])[H:144])[H:145])[H:146])[H:147])[H:148])[H:149])[H:150]

Derived Operators

EVODEX.1-F514 - Elemental Balance

O	-4
C	-28
N	-5
H	-37

EVODEX.1-M487 - Mass Difference

-507.28481

EVODEX.1-E1332 - Reaction Operator E

[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[#6@](-[#7](-[#6](=[#8])-[#6@](-[#6](-[#6](-[#6](-[#6](-[#7](-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[H])-[H])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#6](=[#8])-[#7:38](-[#6@@:39])-[H:160])-[H])-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H]>>[#7:38](-[#6@@:39])(-[H:160])-[H]

EVODEX.1-C634 - Reaction Operator C

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

EVODEX.1-N789 - Reaction Operator N

[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:38](-[#6@@:39])-[H:148])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:38](-[#6@@:39])-[H:148]

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-R5832

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