EVODEX.1-P5245 - Partial Reaction

SMIRKS

[H]OC([H])([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)[N:6]([C@@:5]([C:4]([C:2]([C:1]([H:122])([H:123])[H:124])([C:3]([H:61])([H:62])[H:63])[H:121])([H:119])[H:120])([C:42](=[O:43])[N:44]([C:45]([C:46](=[O:47])[N:48]([C@@:49]([C:50]([C:51]1:[C:52]([H:104]):[C:53]([H:105]):[C:54]([H:106]):[C:55]([H:107]):[C:56]:1[H:108])([H:109])[H:110])([C:57]([N:58]([H:111])[H:112])=[O:59])[H:113])[H:114])([H:115])[H:116])[H:117])[H:118])[H:103])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])N([H])[H]>>[H][N:6]([C@@:5]([C:4]([C:2]([C:1]([H:122])([H:123])[H:124])([C:3]([H:61])([H:62])[H:63])[H:121])([H:119])[H:120])([C:42](=[O:43])[N:44]([C:45]([C:46](=[O:47])[N:48]([C@@:49]([C:50]([C:51]1:[C:52]([H:104]):[C:53]([H:105]):[C:54]([H:106]):[C:55]([H:107]):[C:56]:1[H:108])([H:109])[H:110])([C:57]([N:58]([H:111])[H:112])=[O:59])[H:113])[H:114])([H:115])[H:116])[H:117])[H:118])[H:103]

Derived Operators

EVODEX.1-F517 - Elemental Balance

O	-7
C	-22
N	-6
H	-38

EVODEX.1-M490 - Mass Difference

-498.28044

EVODEX.1-E1335 - Reaction Operator E

[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[#6@](-[#7](-[#6](=[#8])-[#6@@](-[#7](-[#6](=[#8])-[#6@](-[#6](-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6@@](-[#7](-[H])-[H])(-[#6](-[#8]-[H])(-[H])-[H])-[H])-[H])-[H])-[H])(-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])-[H])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6](-[#6](-[#7](-[H])-[H])=[#8])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#7:36](-[#6@@:37])-[H:163])-[H])-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H]>>[#7:36](-[#6@@:37])(-[H:163])-[H]

EVODEX.1-C657 - Reaction Operator C

[H]-[#8]-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:36])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#7](-[H])-[H]>>[H]-[#7:36]

EVODEX.1-N813 - Reaction Operator N

[H]-[#8]-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:36](-[#6@@:37])-[H:163])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#7](-[H])-[H]>>[H]-[#7:36](-[#6@@:37])-[H:163]

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-R6006

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