EVODEX.1-P5108 - Partial Reaction

SMIRKS

[H]N=C(N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)[N:24]([C@:22]([C:20]([N:19]([C@:18]([C:16]([N:15]([C@:9]([C:7]([N:6]([C@@:5]([C:3]([C:2]([C:1]([H:127])([H:128])[H:129])([H:125])[H:126])([C:4]([H:64])([H:65])[H:66])[H:124])([C:60](=[O:61])[O:62][H:122])[H:123])[H:121])=[O:8])([C:10]([C:11]([C:12](=[O:13])[O:14][H:67])([H:68])[H:69])([H:70])[H:71])[H:120])[H:119])=[O:17])([C:57]([C:58]([H:113])([H:114])[H:115])([O:59][H:116])[H:117])[H:118])[H:112])=[O:21])([C:23]([H:72])([H:73])[H:74])[H:111])[H:110])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H]>>[H][N:24]([C@:22]([C:20]([N:19]([C@:18]([C:16]([N:15]([C@:9]([C:7]([N:6]([C@@:5]([C:3]([C:2]([C:1]([H:127])([H:128])[H:129])([H:125])[H:126])([C:4]([H:64])([H:65])[H:66])[H:124])([C:60](=[O:61])[O:62][H:122])[H:123])[H:121])=[O:8])([C:10]([C:11]([C:12](=[O:13])[O:14][H:67])([H:68])[H:69])([H:70])[H:71])[H:120])[H:119])=[O:17])([C:57]([C:58]([H:113])([H:114])[H:115])([O:59][H:116])[H:117])[H:118])[H:112])=[O:21])([C:23]([H:72])([H:73])[H:74])[H:111])[H:110]

Derived Operators

EVODEX.1-F380 - Elemental Balance

O	-5
C	-19
N	-8
H	-34

EVODEX.1-M380 - Mass Difference

-454.2655199999999

EVODEX.1-E1174 - Reaction Operator E

[#7:28](-[#6@:26])(-[#6](=[#8])-[#6@](-[#6](-[#6](-[#6](-[#7](-[#6](=[#7]-[H])-[#7](-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6@](-[#6](-[#6](-[#6](-[#7](-[H])-[H])=[#8])(-[H])-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6@](-[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6](-[#7](-[H])-[H])(-[H])-[H])-[H])-[H])-[H])-[H])-[H])-[H])-[H:117]>>[#7:28](-[#6@:26])(-[H:117])-[H]

EVODEX.1-C640 - Reaction Operator C

[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:30])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H]>>[H]-[#7:30]

EVODEX.1-N795 - Reaction Operator N

[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:30](-[#6@:28])-[H:124])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H]>>[H]-[#7:30](-[#6@:28])-[H:124]

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-R5879

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