EVODEX.1-P5149 - Partial Reaction

SMIRKS

[H]OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])[C:19](=[O:20])[C@:21]([C:22]([C:23]([C:24]([N:25]([C:26](=[N:27][H:74])[N:28]([H:75])[H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([N:29]([C:30](=[O:31])[C@@:32]([N:33]([C:34](=[O:35])[C@:36]([C:37]([C:38]([C:39]([H:84])([H:85])[H:86])([C:40]([H:87])([H:88])[H:89])[H:90])([H:91])[H:92])([N:41]([C:42](=[O:43])[C@:44]([C:45]([C:46]([C:47]([H:93])([H:94])[H:95])([C:48]([H:96])([H:97])[H:98])[H:99])([H:100])[H:101])([N:49]([C:50](=[O:51])[C:52]([N:53]([H:102])[H:103])([H:104])[H:105])[H:106])[H:107])[H:108])[H:109])[H:110])([C:54]([C:55]([H:111])([H:112])[H:113])([C:56]([H:114])([H:115])[H:116])[H:117])[H:118])[H:119])[H:120])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H].[H][O:60][H:135].[H][O:61][H:137]>>[H][N:29]([C@:21]([C:19](=[O:20])[O:60][H:135])([C:22]([C:23]([C:24]([N:25]([C:26](=[N:27][H:74])[N:28]([H:75])[H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:120])[H:119].[C:30](=[O:31])([C@@:32]([N:33]([C:34](=[O:35])[C@:36]([C:37]([C:38]([C:39]([H:84])([H:85])[H:86])([C:40]([H:87])([H:88])[H:89])[H:90])([H:91])[H:92])([N:41]([C:42](=[O:43])[C@:44]([C:45]([C:46]([C:47]([H:93])([H:94])[H:95])([C:48]([H:96])([H:97])[H:98])[H:99])([H:100])[H:101])([N:49]([C:50](=[O:51])[C:52]([N:53]([H:102])[H:103])([H:104])[H:105])[H:106])[H:107])[H:108])[H:109])[H:110])([C:54]([C:55]([H:111])([H:112])[H:113])([C:56]([H:114])([H:115])[H:116])[H:117])[H:118])[O:61][H:137]

Derived Operators

EVODEX.1-F523 - Elemental Balance

O	-4
C	-14
N	-3
H	-27

EVODEX.1-M169 - Mass Difference

-301.20031

EVODEX.1-E1342 - Reaction Operator E

[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[#6@](-[#7](-[#6](=[#8])-[#6](-[#7](-[#6](=[#8])-[#6@](-[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])(-[H])-[H])(-[#7](-[#6:19](=[#8:20])-[#6@:21]-[#7:24](-[#6:25](=[#8:26])-[#6@:27])-[H:115])-[H])-[H])-[H])(-[H])-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H].[#8:62](-[H:131])-[H].[#8:63](-[H:133])-[H]>>[#6:19](=[#8:20])(-[#6@:21]-[#7:24](-[H:115])-[H])-[#8:62]-[H:131].[#6:25](=[#8:26])(-[#6@:27])-[#8:63]-[H:133]

EVODEX.1-C644 - Reaction Operator C

([H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:19])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H].[#7:24]-[#6:25]).[H]-[#8:62].[H]-[#8:63]>>([H]-[#7:24].[#6:19]-[#8:62]).[#6:25]-[#8:63]

EVODEX.1-N799 - Reaction Operator N

[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:19](=[#8:20])-[#6@:21]-[#7:24](-[#6:25](=[#8:26])-[#6@:27])-[H:115])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:62]-[H:131].[H]-[#8:63]-[H:133]>>[H]-[#7:24](-[#6@:21]-[#6:19](=[#8:20])-[#8:62]-[H:131])-[H:115].[#6:25](=[#8:26])(-[#6@:27])-[#8:63]-[H:133]

EVODEX.1-Em653 - Reaction Operator Em

[#6]-[#7](-[H])-[#6:19](=[#8:20])-[#6:21]-[#7:24]-[#6:25](=[#8:26])-[#6:27].[H]-[#8:62].[H]-[#8:63]>>[H]-[#7:24]-[#6:21]-[#6:19](=[#8:20])-[#8:62].[#6:25](=[#8:26])(-[#6:27])-[#8:63]

EVODEX.1-Cm264 - Reaction Operator Cm

([#7]-[#6:19].[#7:24]-[#6:25]).[H]-[#8:62].[H]-[#8:63]>>([H]-[#7:24].[#6:19]-[#8:62]).[#6:25]-[#8:63]

EVODEX.1-Nm586 - Reaction Operator Nm

[#6]-[#7](-[H])-[#6:19](=[#8:20])-[#6:21]-[#7:24]-[#6:25](=[#8:26])-[#6:27].[H]-[#8:62].[H]-[#8:63]>>[H]-[#7:24]-[#6:21]-[#6:19](=[#8:20])-[#8:62].[#6:25](=[#8:26])(-[#6:27])-[#8:63]

Source Full Reactions

EVODEX.1-R5918

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