EVODEX.1-P5380 - 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:132]):[C:48]([H:133]):[C:49]([H:134]):[C:50]([H:135]):[C:51]:2[H:136])([H:137])[H:138])([C:52](=[O:53])[N:54]([C@@:55]([C:56]([C:57]([C:58]([C:59]([N:60]([H:139])[H:140])([H:141])[H:142])([H:143])[H:144])([H:145])[H:146])([H:147])[H:148])([C:61](=[O:62])[N:63]([C@@:64]([C:65]([C:66]([C:67]([N:68]([C:69](=[N:70][H:149])[N:71]([H:150])[H:151])[H:152])([H:153])[H:154])([H:155])[H:156])([H:157])[H:158])([C:72](=[O:73])[N:74]([C@@:75]([C:76]([C:77]([C:78]([N:79]([H:159])[H:160])=[O:80])([H:161])[H:162])([H:163])[H:164])([C:81](=[O:82])[N:83]([C:84]([C:85]([N:86]([C:87]2:[C:88]([H:165]):[C:89]([H:166]):[C:90]([N+:91](=[O:92])[O-:93]):[C:94]([H:167]):[C:95]:2[N+:96](=[O:97])[O-:98])[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:180])[H:181])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:132]):[C:48]([H:133]):[C:49]([H:134]):[C:50]([H:135]):[C:51]:1[H:136])([H:137])[H:138])([C:52](=[O:53])[N:54]([C@@:55]([C:56]([C:57]([C:58]([C:59]([N:60]([H:139])[H:140])([H:141])[H:142])([H:143])[H:144])([H:145])[H:146])([H:147])[H:148])([C:61](=[O:62])[N:63]([C@@:64]([C:65]([C:66]([C:67]([N:68]([C:69](=[N:70][H:149])[N:71]([H:150])[H:151])[H:152])([H:153])[H:154])([H:155])[H:156])([H:157])[H:158])([C:72](=[O:73])[N:74]([C@@:75]([C:76]([C:77]([C:78]([N:79]([H:159])[H:160])=[O:80])([H:161])[H:162])([H:163])[H:164])([C:81](=[O:82])[N:83]([C:84]([C:85]([N:86]([C:87]1:[C:88]([H:165]):[C:89]([H:166]):[C:90]([N+:91](=[O:92])[O-:93]):[C:94]([H:167]):[C:95]:1[N+:96](=[O:97])[O-:98])[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:180])[H:181]

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-R6130

[C:1]([C:2]([C@:3]([C:4]([H:100])([H:101])[H:102])([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([H:103])([H:104])[H:105])([N:11]([C:12](=[O:13])[C:14]1:[C:15]([H:106]):[C:16]([H:107]):[C:17]([H:108]):[C:18]([H:109]):[C:19]:1[N:20]([H:110])[H:111])[H:112])[H:113])[H:114])([C:21](=[O:22])[N:23]([C@@:24]([C:25]([C:26]([C:27]([C:28]([N:29]([H:115])[H:116])([H:117])[H:118])([H:119])[H:120])([H:121])[H:122])([H:123])[H:124])([C:30](=[O:31])[N:32]([C@@:33]([C:34]([C:35]1:[C:36]([H:125]):[C:37]([H:126]):[C:38]([H:127]):[C:39]([H:128]):[C:40]:1[H:129])([H:130])[H:131])([C:41](=[O:42])[N:43]([C@@:44]([C:45]([C:46]1:[C:47]([H:132]):[C:48]([H:133]):[C:49]([H:134]):[C:50]([H:135]):[C:51]:1[H:136])([H:137])[H:138])([C:52](=[O:53])[N:54]([C@@:55]([C:56]([C:57]([C:58]([C:59]([N:60]([H:139])[H:140])([H:141])[H:142])([H:143])[H:144])([H:145])[H:146])([H:147])[H:148])([C:61](=[O:62])[N:63]([C@@:64]([C:65]([C:66]([C:67]([N:68]([C:69](=[N:70][H:149])[N:71]([H:150])[H:151])[H:152])([H:153])[H:154])([H:155])[H:156])([H:157])[H:158])([C:72](=[O:73])[N:74]([C@@:75]([C:76]([C:77]([C:78]([N:79]([H:159])[H:160])=[O:80])([H:161])[H:162])([H:163])[H:164])([C:81](=[O:82])[N:83]([C:84]([C:85]([N:86]([C:87]1:[C:88]([H:165]):[C:89]([H:166]):[C:90]([N+:91](=[O:92])[O-:93]):[C:94]([H:167]):[C:95]:1[N+:96](=[O:97])[O-:98])[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:180])[H:181])[H:182])[H:183])[H:184])[H:185])[H:186])[H:187])([H:188])[H:189])([H:190])([H:191])[H:192].[H][O:99][H:193]>>[C:1]([C:2]([C@:3]([C:4]([H:100])([H:101])[H:102])([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([H:103])([H:104])[H:105])([N:11]([C:12](=[O:13])[C:14]1:[C:15]([H:106]):[C:16]([H:107]):[C:17]([H:108]):[C:18]([H:109]):[C:19]:1[N:20]([H:110])[H:111])[H:112])[H:113])[H:114])([C:21](=[O:22])[N:23]([C@@:24]([C:25]([C:26]([C:27]([C:28]([N:29]([H:115])[H:116])([H:117])[H:118])([H:119])[H:120])([H:121])[H:122])([H:123])[H:124])([C:30](=[O:31])[N:32]([C@@:33]([C:34]([C:35]1:[C:36]([H:125]):[C:37]([H:126]):[C:38]([H:127]):[C:39]([H:128]):[C:40]:1[H:129])([H:130])[H:131])([C:41](=[O:42])[O:99][H:193])[H:182])[H:183])[H:184])[H:185])[H:186])[H:187])([H:188])[H:189])([H:190])([H:191])[H:192].[H][N:43]([C@@:44]([C:45]([C:46]1:[C:47]([H:132]):[C:48]([H:133]):[C:49]([H:134]):[C:50]([H:135]):[C:51]:1[H:136])([H:137])[H:138])([C:52](=[O:53])[N:54]([C@@:55]([C:56]([C:57]([C:58]([C:59]([N:60]([H:139])[H:140])([H:141])[H:142])([H:143])[H:144])([H:145])[H:146])([H:147])[H:148])([C:61](=[O:62])[N:63]([C@@:64]([C:65]([C:66]([C:67]([N:68]([C:69](=[N:70][H:149])[N:71]([H:150])[H:151])[H:152])([H:153])[H:154])([H:155])[H:156])([H:157])[H:158])([C:72](=[O:73])[N:74]([C@@:75]([C:76]([C:77]([C:78]([N:79]([H:159])[H:160])=[O:80])([H:161])[H:162])([H:163])[H:164])([C:81](=[O:82])[N:83]([C:84]([C:85]([N:86]([C:87]1:[C:88]([H:165]):[C:89]([H:166]):[C:90]([N+:91](=[O:92])[O-:93]):[C:94]([H:167]):[C:95]:1[N+:96](=[O:97])[O-:98])[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:180])[H:181]