EVODEX.1-P5140 - 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]([H:68])([H:69])[H:70])([N:23]([C:24](=[O:25])[C@@:26]([N:27]([C:28](=[O:29])[C@:30]([C:31]([C:32]([C:33]([H:71])([H:72])[H:73])([C:34]([H:74])([H:75])[H:76])[H:77])([H:78])[H:79])([N:35]([C:36](=[O:37])[C@:38]([C:39]([C:40]([C:41]([H:80])([H:81])[H:82])([C:42]([H:83])([H:84])[H:85])[H:86])([H:87])[H:88])([N:43]([C:44](=[O:45])[C:46]([N:47]([H:89])[H:90])([H:91])[H:92])[H:93])[H:94])[H:95])[H:96])[H:97])([C:48]([C:49]([H:98])([H:99])[H:100])([C:50]([H:101])([H:102])[H:103])[H:104])[H:105])[H:106])[H:107])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:54][H:122].[H][O:55][H:124]>>[H][N:23]([C@:21]([C:19](=[O:20])[O:54][H:122])([C:22]([H:68])([H:69])[H:70])[H:107])[H:106].[C:24](=[O:25])([C@@:26]([N:27]([C:28](=[O:29])[C@:30]([C:31]([C:32]([C:33]([H:71])([H:72])[H:73])([C:34]([H:74])([H:75])[H:76])[H:77])([H:78])[H:79])([N:35]([C:36](=[O:37])[C@:38]([C:39]([C:40]([C:41]([H:80])([H:81])[H:82])([C:42]([H:83])([H:84])[H:85])[H:86])([H:87])[H:88])([N:43]([C:44](=[O:45])[C:46]([N:47]([H:89])[H:90])([H:91])[H:92])[H:93])[H:94])[H:95])[H:96])[H:97])([C:48]([C:49]([H:98])([H:99])[H:100])([C:50]([H:101])([H:102])[H:103])[H:104])[H:105])[O:55][H:124]

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-R5910

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