EVODEX.1-P1422 - Partial Reaction

SMIRKS

[H][N:62]([C:63]([C@:64]([O:65][H:118])([C:66]1:[C:67]([H:119]):[C:68]([H:120]):[C:69]([O:70][H:121]):[C:71]([O:72][H:122]):[C:73]:1[H:123])[H:124])([H:125])[H:126])[H:127]>>[H]OC1:C([H]):C([H]):C(C([H])=C([H])C(=O)[N:62]([C:63]([C@:64]([O:65][H:118])([C:66]2:[C:67]([H:119]):[C:68]([H:120]):[C:69]([O:70][H:121]):[C:71]([O:72][H:122]):[C:73]:2[H:123])[H:124])([H:125])[H:126])[H:127]):C([H]):C:1OC([H])([H])[H]

Derived Operators

EVODEX.1-F178 - Elemental Balance

O	3
C	10
H	8

EVODEX.1-M122 - Mass Difference

176.04734

EVODEX.1-E864 - Reaction Operator E

[#6:69]-[#7:70](-[H:117])-[H]>>[#6](-[#8]-[#6]1:[#6](-[H]):[#6](-[#6](=[#6](-[#6](=[#8])-[#7:70](-[#6:69])-[H:117])-[H])-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#8]-[H])(-[H])(-[H])-[H]

EVODEX.1-C274 - Reaction Operator C

[H]-[#7:64]>>[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])=[#6](-[H])-[#6](=[#8])-[#7:64]):[#6](-[H]):[#6]:1-[#8]-[#6](-[H])(-[H])-[H]

EVODEX.1-N306 - Reaction Operator N

[H]-[#7:64](-[#6:63])-[H:115]>>[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])=[#6](-[H])-[#6](=[#8])-[#7:64](-[#6:63])-[H:115]):[#6](-[H]):[#6]:1-[#8]-[#6](-[H])(-[H])-[H]

EVODEX.1-Em59 - Reaction Operator Em

[H]-[#7:69]-[#6:68]>>[#6]=[#6]-[#6](=[#8])-[#7:69]-[#6:68]

EVODEX.1-Cm5 - Reaction Operator Cm

[H]-[#7:6]>>[#6]-[#7:6]

EVODEX.1-Nm4 - Reaction Operator Nm

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

Source Full Reactions

EVODEX.1-R1947

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