EVODEX.1-P5060 - Partial Reaction

SMIRKS

[H]C1:C([H]):C([H]):C(C([H])([H])[C@@]([H])(C(=O)[N:38]([C@@:39]([C:40]([C:41]2:[C:42]([H:113]):[N:43]([H:114]):[C:44]3:[C:45]([H:115]):[C:46]([H:116]):[C:47]([H:117]):[C:48]([H:118]):[C:49]:2:3)([H:119])[H:120])([C:50](=[O:51])[N:52]([C@@:53]([C:54]([O:55][H:121])([H:122])[H:123])([C:56](=[O:57])[N:58]([C@@:59]([C:60]([C:61]([C:62]([C:63]([N:64]([H:124])[H:125])([H:126])[H:127])([H:128])[H:129])([H:130])[H:131])([H:132])[H:133])([C:65](=[O:66])[N:67]([C:68]([C:69]([N:70]([C:71]2:[C:72]([H:134]):[C:73]([H:135]):[C:74]([N+:75](=[O:76])[O-:77]):[C:78]([H:136]):[C:79]:2[N+:80](=[O:81])[O-:82])[H:137])([H:138])[H:139])([H:140])[H:141])[H:142])[H:143])[H:144])[H:145])[H:146])[H:147])[H:148])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]([C:41]1:[C:42]([H:113]):[N:43]([H:114]):[C:44]2:[C:45]([H:115]):[C:46]([H:116]):[C:47]([H:117]):[C:48]([H:118]):[C:49]:1:2)([H:119])[H:120])([C:50](=[O:51])[N:52]([C@@:53]([C:54]([O:55][H:121])([H:122])[H:123])([C:56](=[O:57])[N:58]([C@@:59]([C:60]([C:61]([C:62]([C:63]([N:64]([H:124])[H:125])([H:126])[H:127])([H:128])[H:129])([H:130])[H:131])([H:132])[H:133])([C:65](=[O:66])[N:67]([C:68]([C:69]([N:70]([C:71]1:[C:72]([H:134]):[C:73]([H:135]):[C:74]([N+:75](=[O:76])[O-:77]):[C:78]([H:136]):[C:79]:1[N+:80](=[O:81])[O-:82])[H:137])([H:138])[H:139])([H:140])[H:141])[H:142])[H:143])[H:144])[H:145])[H:146])[H:147])[H:148]

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-R5834

[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]([C:41]1:[C:42]([H:113]):[N:43]([H:114]):[C:44]2:[C:45]([H:115]):[C:46]([H:116]):[C:47]([H:117]):[C:48]([H:118]):[C:49]:1:2)([H:119])[H:120])([C:50](=[O:51])[N:52]([C@@:53]([C:54]([O:55][H:121])([H:122])[H:123])([C:56](=[O:57])[N:58]([C@@:59]([C:60]([C:61]([C:62]([C:63]([N:64]([H:124])[H:125])([H:126])[H:127])([H:128])[H:129])([H:130])[H:131])([H:132])[H:133])([C:65](=[O:66])[N:67]([C:68]([C:69]([N:70]([C:71]1:[C:72]([H:134]):[C:73]([H:135]):[C:74]([N+:75](=[O:76])[O-:77]):[C:78]([H:136]):[C:79]:1[N+:80](=[O:81])[O-:82])[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])[H:153])[H:154])([H:155])([H:156])[H:157].[H][O:83][H:158]>>[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:158])[H:149])[H:150])[H:151])([H:152])[H:153])[H:154])([H:155])([H:156])[H:157].[H][N:38]([C@@:39]([C:40]([C:41]1:[C:42]([H:113]):[N:43]([H:114]):[C:44]2:[C:45]([H:115]):[C:46]([H:116]):[C:47]([H:117]):[C:48]([H:118]):[C:49]:1:2)([H:119])[H:120])([C:50](=[O:51])[N:52]([C@@:53]([C:54]([O:55][H:121])([H:122])[H:123])([C:56](=[O:57])[N:58]([C@@:59]([C:60]([C:61]([C:62]([C:63]([N:64]([H:124])[H:125])([H:126])[H:127])([H:128])[H:129])([H:130])[H:131])([H:132])[H:133])([C:65](=[O:66])[N:67]([C:68]([C:69]([N:70]([C:71]1:[C:72]([H:134]):[C:73]([H:135]):[C:74]([N+:75](=[O:76])[O-:77]):[C:78]([H:136]):[C:79]:1[N+:80](=[O:81])[O-:82])[H:137])([H:138])[H:139])([H:140])[H:141])[H:142])[H:143])[H:144])[H:145])[H:146])[H:147])[H:148]