EVODEX.1-P5166 - Partial Reaction

SMIRKS

[H]OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])[C:33]([C@@:30]([N:29]([C:27]([C@:5]([C@:3]([C:2]([C:1]([H:123])([H:124])[H:125])([H:121])[H:122])([C:4]([H:58])([H:59])[H:60])[H:120])([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12]([H:61])([H:62])[H:63])([C:13]([H:64])([H:65])[H:66])[H:67])([H:68])[H:69])([N:14]([C:15](=[O:16])[C@:17]([C:18]([C:19]([C:20]([H:70])([H:71])[H:72])([C:21]([H:73])([H:74])[H:75])[H:76])([H:77])[H:78])([N:22]([C:23](=[O:24])[C:25]([N:26]([H:79])[H:80])([H:81])[H:82])[H:83])[H:84])[H:85])[H:86])[H:87])[H:119])=[O:28])[H:118])([C:31]([O:32][H:88])([H:89])[H:90])[H:117])=[O:34])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:56][H:126].[H][O:57][H:128]>>[C:1]([C:2]([C@:3]([C:4]([H:58])([H:59])[H:60])([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12]([H:61])([H:62])[H:63])([C:13]([H:64])([H:65])[H:66])[H:67])([H:68])[H:69])([N:14]([C:15](=[O:16])[C@:17]([C:18]([C:19]([C:20]([H:70])([H:71])[H:72])([C:21]([H:73])([H:74])[H:75])[H:76])([H:77])[H:78])([N:22]([C:23](=[O:24])[C:25]([N:26]([H:79])[H:80])([H:81])[H:82])[H:83])[H:84])[H:85])[H:86])[H:87])([C:27](=[O:28])[O:56][H:126])[H:119])[H:120])([H:121])[H:122])([H:123])([H:124])[H:125].[H][N:29]([C@@:30]([C:31]([O:32][H:88])([H:89])[H:90])([C:33](=[O:34])[O:57][H:128])[H:117])[H:118]

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-R5930

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