EVODEX.1-P5377 - Partial Reaction

SMIRKS

[H]C1:C([H]):C([H]):C(C([H])([H])[C@@]([H])(C(=O)[N:43]([C@@:44]([C:45]([C:46]2:[C:47]([H:130]):[C:48]([H:131]):[C:49]([H:132]):[C:50]([H:133]):[C:51]:2[H:134])([H:135])[H:136])([C:52](=[O:53])[N:54]([C@:55]([C:56](=[O:57])[N:58]([C@@:59]([C:60]([C:61]([C:62]([N:63]([C:64](=[N:65][H:137])[N:66]([H:138])[H:139])[H:140])([H:141])[H:142])([H:143])[H:144])([H:145])[H:146])([C:67](=[O:68])[N:69]([C@@:70]([C:71]([C:72]([C:73]([N:74]([H:147])[H:148])=[O:75])([H:149])[H:150])([H:151])[H:152])([C:76](=[O:77])[N:78]([C:79]([C:80]([N:81]([C:82]2:[C:83]([H:153]):[C:84]([H:154]):[C:85]([N+:86](=[O:87])[O-:88]):[C:89]([H:155]):[C:90]:2[N+:91](=[O:92])[O-:93])[H:156])([H:157])[H:158])([H:159])[H:160])[H:161])[H:162])[H:163])[H:164])[H:165])([C:94]([C:95]([H:166])([H:167])[H:168])([C:96]([H:169])([H:170])[H:171])[H:172])[H:173])[H:174])[H:175])[H:176])N([H])C(=O)[C@@]([H])(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])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]):C([H]):C:1[H]>>[H][N:43]([C@@:44]([C:45]([C:46]1:[C:47]([H:130]):[C:48]([H:131]):[C:49]([H:132]):[C:50]([H:133]):[C:51]:1[H:134])([H:135])[H:136])([C:52](=[O:53])[N:54]([C@:55]([C:56](=[O:57])[N:58]([C@@:59]([C:60]([C:61]([C:62]([N:63]([C:64](=[N:65][H:137])[N:66]([H:138])[H:139])[H:140])([H:141])[H:142])([H:143])[H:144])([H:145])[H:146])([C:67](=[O:68])[N:69]([C@@:70]([C:71]([C:72]([C:73]([N:74]([H:147])[H:148])=[O:75])([H:149])[H:150])([H:151])[H:152])([C:76](=[O:77])[N:78]([C:79]([C:80]([N:81]([C:82]1:[C:83]([H:153]):[C:84]([H:154]):[C:85]([N+:86](=[O:87])[O-:88]):[C:89]([H:155]):[C:90]:1[N+:91](=[O:92])[O-:93])[H:156])([H:157])[H:158])([H:159])[H:160])[H:161])[H:162])[H:163])[H:164])[H:165])([C:94]([C:95]([H:166])([H:167])[H:168])([C:96]([H:169])([H:170])[H:171])[H:172])[H:173])[H:174])[H:175])[H:176]

Derived Operators

EVODEX.1-F537 - Elemental Balance

O	-5
C	-31
N	-6
H	-42

EVODEX.1-M509 - Mass Difference

-578.3219599999999

EVODEX.1-E1356 - Reaction Operator E

[#6](-[#6](-[#6@](-[#6](-[H])(-[H])-[H])(-[#6@](-[#7](-[#6](=[#8])-[#6@](-[#6](-[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](-[#6](-[#6](-[#7](-[H])-[H])(-[H])-[H])(-[H])-[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])-[#7:43](-[#6@@:44])-[H:162])-[H])-[H])-[H])-[H])-[H])-[H])(-[H])-[H])(-[H])(-[H])-[H]>>[#7:43](-[#6@@:44])(-[H:162])-[H]

EVODEX.1-C670 - Reaction Operator C

[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:43])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#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])-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:43]

EVODEX.1-N827 - Reaction Operator N

[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:43](-[#6@@:44])-[H:162])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#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])-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:43](-[#6@@:44])-[H:162]

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-R6127

[C:1]([C:2]([C@:3]([C:4]([H:98])([H:99])[H:100])([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([H:101])([H:102])[H:103])([N:11]([C:12](=[O:13])[C:14]1:[C:15]([H:104]):[C:16]([H:105]):[C:17]([H:106]):[C:18]([H:107]):[C:19]:1[N:20]([H:108])[H:109])[H:110])[H:111])[H:112])([C:21](=[O:22])[N:23]([C@@:24]([C:25]([C:26]([C:27]([C:28]([N:29]([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])([H:119])[H:120])([H:121])[H:122])([C:30](=[O:31])[N:32]([C@@:33]([C:34]([C:35]1:[C:36]([H:123]):[C:37]([H:124]):[C:38]([H:125]):[C:39]([H:126]):[C:40]:1[H:127])([H:128])[H:129])([C:41](=[O:42])[N:43]([C@@:44]([C:45]([C:46]1:[C:47]([H:130]):[C:48]([H:131]):[C:49]([H:132]):[C:50]([H:133]):[C:51]:1[H:134])([H:135])[H:136])([C:52](=[O:53])[N:54]([C@:55]([C:56](=[O:57])[N:58]([C@@:59]([C:60]([C:61]([C:62]([N:63]([C:64](=[N:65][H:137])[N:66]([H:138])[H:139])[H:140])([H:141])[H:142])([H:143])[H:144])([H:145])[H:146])([C:67](=[O:68])[N:69]([C@@:70]([C:71]([C:72]([C:73]([N:74]([H:147])[H:148])=[O:75])([H:149])[H:150])([H:151])[H:152])([C:76](=[O:77])[N:78]([C:79]([C:80]([N:81]([C:82]1:[C:83]([H:153]):[C:84]([H:154]):[C:85]([N+:86](=[O:87])[O-:88]):[C:89]([H:155]):[C:90]:1[N+:91](=[O:92])[O-:93])[H:156])([H:157])[H:158])([H:159])[H:160])[H:161])[H:162])[H:163])[H:164])[H:165])([C:94]([C:95]([H:166])([H:167])[H:168])([C:96]([H:169])([H:170])[H:171])[H:172])[H:173])[H:174])[H:175])[H:176])[H:177])[H:178])[H:179])[H:180])[H:181])[H:182])([H:183])[H:184])([H:185])([H:186])[H:187].[H][O:97][H:188]>>[C:1]([C:2]([C@:3]([C:4]([H:98])([H:99])[H:100])([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([H:101])([H:102])[H:103])([N:11]([C:12](=[O:13])[C:14]1:[C:15]([H:104]):[C:16]([H:105]):[C:17]([H:106]):[C:18]([H:107]):[C:19]:1[N:20]([H:108])[H:109])[H:110])[H:111])[H:112])([C:21](=[O:22])[N:23]([C@@:24]([C:25]([C:26]([C:27]([C:28]([N:29]([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])([H:119])[H:120])([H:121])[H:122])([C:30](=[O:31])[N:32]([C@@:33]([C:34]([C:35]1:[C:36]([H:123]):[C:37]([H:124]):[C:38]([H:125]):[C:39]([H:126]):[C:40]:1[H:127])([H:128])[H:129])([C:41](=[O:42])[O:97][H:188])[H:177])[H:178])[H:179])[H:180])[H:181])[H:182])([H:183])[H:184])([H:185])([H:186])[H:187].[H][N:43]([C@@:44]([C:45]([C:46]1:[C:47]([H:130]):[C:48]([H:131]):[C:49]([H:132]):[C:50]([H:133]):[C:51]:1[H:134])([H:135])[H:136])([C:52](=[O:53])[N:54]([C@:55]([C:56](=[O:57])[N:58]([C@@:59]([C:60]([C:61]([C:62]([N:63]([C:64](=[N:65][H:137])[N:66]([H:138])[H:139])[H:140])([H:141])[H:142])([H:143])[H:144])([H:145])[H:146])([C:67](=[O:68])[N:69]([C@@:70]([C:71]([C:72]([C:73]([N:74]([H:147])[H:148])=[O:75])([H:149])[H:150])([H:151])[H:152])([C:76](=[O:77])[N:78]([C:79]([C:80]([N:81]([C:82]1:[C:83]([H:153]):[C:84]([H:154]):[C:85]([N+:86](=[O:87])[O-:88]):[C:89]([H:155]):[C:90]:1[N+:91](=[O:92])[O-:93])[H:156])([H:157])[H:158])([H:159])[H:160])[H:161])[H:162])[H:163])[H:164])[H:165])([C:94]([C:95]([H:166])([H:167])[H:168])([C:96]([H:169])([H:170])[H:171])[H:172])[H:173])[H:174])[H:175])[H:176]