EVODEX.1-P5165 - 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]([O:23][H:67])([H:68])[H:69])([N:24]([C:25](=[O:26])[C@:27]([C:28]([H:70])([H:71])[H:72])([N:29]([C:30](=[O:31])[C@:32]([C:33]([C:34]([C:35]([H:73])([H:74])[H:75])([C:36]([H:76])([H:77])[H:78])[H:79])([H:80])[H:81])([N:37]([C:38](=[O:39])[C@:40]([C:41]([C:42]([C:43]([H:82])([H:83])[H:84])([C:44]([H:85])([H:86])[H:87])[H:88])([H:89])[H:90])([N:45]([C:46](=[O:47])[C:48]([N:49]([H:91])[H:92])([H:93])[H:94])[H:95])[H:96])[H:97])[H:98])[H:99])[H:100])[H:101])[H:102])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[C:19](=[O:20])[C@:21]([C:22]([O:23][H:67])([H:68])[H:69])([N:24]([H])[H:101])[H:102].[H]O[C:25](=[O:26])[C@:27]([C:28]([H:70])([H:71])[H:72])([N:29]([C:30](=[O:31])[C@:32]([C:33]([C:34]([C:35]([H:73])([H:74])[H:75])([C:36]([H:76])([H:77])[H:78])[H:79])([H:80])[H:81])([N:37]([C:38](=[O:39])[C@:40]([C:41]([C:42]([C:43]([H:82])([H:83])[H:84])([C:44]([H:85])([H:86])[H:87])[H:88])([H:89])[H:90])([N:45]([C:46](=[O:47])[C:48]([N:49]([H:91])[H:92])([H:93])[H:94])[H:95])[H:96])[H:97])[H:98])[H:99])[H:100]

Derived Operators

EVODEX.1-F524 - Elemental Balance

O	-2
C	-14
N	-3
H	-23

EVODEX.1-M496 - Mass Difference

-265.17919

EVODEX.1-E1343 - 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]>>[#6:19](=[#8:20])(-[#6@:21]-[#7:24](-[H:115])-[H])-[#8]-[H].[#6:25](=[#8:26])(-[#6@:27])-[#8]-[H]

EVODEX.1-C645 - 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]-[#6:19].[#7:24]-[H]).[H]-[#8]-[#6:25]

EVODEX.1-N800 - 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]-[#6:19](=[#8:20])-[#6@:21]-[#7:24](-[H])-[H:115].[H]-[#8]-[#6:25](=[#8:26])-[#6@:27]

EVODEX.1-Em654 - Reaction Operator Em

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

EVODEX.1-Cm265 - Reaction Operator Cm

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

EVODEX.1-Nm587 - Reaction Operator Nm

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

Source Full Reactions

EVODEX.1-R5929

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