EVODEX.1-P4825 - Partial Reaction

SMIRKS

[H]OC1:C([H]):C([H]):C(C([H])([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)[N:19]([C@:8]([C:6]([N:5]([C@@:4]([C@@:2]([C:1]([H:135])([H:136])[H:137])([O:3][H:74])[H:134])([C:39](=[O:40])[N:41]([C@@:42]([C:43]([C:44]([C:45]([N:46]([H:103])[H:104])=[O:47])([H:105])[H:106])([H:107])[H:108])([C:48](=[O:49])[N:50]([C@@:51]([C:52]([C:53]([C:54]([N:55]([C:56](=[N:57][H:109])[N:58]([H:110])[H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])([C:59](=[O:60])[N:61]([C@@:62]([C:63]([C:64]2:[C:65]([H:119]):[C:66]([H:120]):[C:67]([H:121]):[C:68]([H:122]):[C:69]:2[H:123])([H:124])[H:125])([C:70](=[O:71])[O:72][H:126])[H:127])[H:128])[H:129])[H:130])[H:131])[H:132])[H:133])[H:102])=[O:7])([C:9]([C:10]2:[C:11]([H:75]):[N:12]([H:76]):[C:13]3:[C:14]([H:77]):[C:15]([H:78]):[C:16]([H:79]):[C:17]([H:80]):[C:18]:2:3)([H:81])[H:82])[H:101])[H:100])N([H])[H]):C([H]):C:1[H]>>[H][N:19]([C@:8]([C:6]([N:5]([C@@:4]([C@@:2]([C:1]([H:135])([H:136])[H:137])([O:3][H:74])[H:134])([C:39](=[O:40])[N:41]([C@@:42]([C:43]([C:44]([C:45]([N:46]([H:103])[H:104])=[O:47])([H:105])[H:106])([H:107])[H:108])([C:48](=[O:49])[N:50]([C@@:51]([C:52]([C:53]([C:54]([N:55]([C:56](=[N:57][H:109])[N:58]([H:110])[H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])([C:59](=[O:60])[N:61]([C@@:62]([C:63]([C:64]1:[C:65]([H:119]):[C:66]([H:120]):[C:67]([H:121]):[C:68]([H:122]):[C:69]:1[H:123])([H:124])[H:125])([C:70](=[O:71])[O:72][H:126])[H:127])[H:128])[H:129])[H:130])[H:131])[H:132])[H:133])[H:102])=[O:7])([C:9]([C:10]1:[C:11]([H:75]):[N:12]([H:76]):[C:13]2:[C:14]([H:77]):[C:15]([H:78]):[C:16]([H:79]):[C:17]([H:80]):[C:18]:1:2)([H:81])[H:82])[H:101])[H:100]

Derived Operators

EVODEX.1-F473 - Elemental Balance

C	-14
N	-2
O	-3
H	-16

EVODEX.1-M452 - Mass Difference

-260.11618

EVODEX.1-E1287 - Reaction Operator E

[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#6](=[#8])-[#7]1-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@]-1(-[#6](=[#8])-[#7:20](-[#6@@:21])-[H:69])-[H])-[H])(-[H])-[H]>>[#7:20](-[#6@@:21])(-[H:69])-[H]

EVODEX.1-C601 - Reaction Operator C

[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7]2-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@]-2(-[H])-[#6](=[#8])-[#7:20])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:20]

EVODEX.1-N758 - Reaction Operator N

[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7]2-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@]-2(-[H])-[#6](=[#8])-[#7:20](-[#6@@:21])-[H:69])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:20](-[#6@@:21])-[H:69]

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-R5624

[C:1]([C@@:2]([O:3][H:74])([C@:4]([N:5]([C:6](=[O:7])[C@:8]([C:9]([C:10]1:[C:11]([H:75]):[N:12]([H:76]):[C:13]2:[C:14]([H:77]):[C:15]([H:78]):[C:16]([H:79]):[C:17]([H:80]):[C:18]:1:2)([H:81])[H:82])([N:19]([C:20](=[O:21])[C@:22]1([H:83])[C:23]([H:84])([H:85])[C:24]([H:86])([H:87])[C:25]([H:88])([H:89])[N:26]1[C:27](=[O:28])[C@@:29]([N:30]([H:90])[H:91])([C:31]([C:32]1:[C:33]([H:92]):[C:34]([H:93]):[C:35]([O:36][H:94]):[C:37]([H:95]):[C:38]:1[H:96])([H:97])[H:98])[H:99])[H:100])[H:101])[H:102])([C:39](=[O:40])[N:41]([C@@:42]([C:43]([C:44]([C:45]([N:46]([H:103])[H:104])=[O:47])([H:105])[H:106])([H:107])[H:108])([C:48](=[O:49])[N:50]([C@@:51]([C:52]([C:53]([C:54]([N:55]([C:56](=[N:57][H:109])[N:58]([H:110])[H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])([C:59](=[O:60])[N:61]([C@@:62]([C:63]([C:64]1:[C:65]([H:119]):[C:66]([H:120]):[C:67]([H:121]):[C:68]([H:122]):[C:69]:1[H:123])([H:124])[H:125])([C:70](=[O:71])[O:72][H:126])[H:127])[H:128])[H:129])[H:130])[H:131])[H:132])[H:133])[H:134])([H:135])([H:136])[H:137].[H][O:73][H:138]>>[C:20](=[O:21])([C@:22]1([H:83])[C:23]([H:84])([H:85])[C:24]([H:86])([H:87])[C:25]([H:88])([H:89])[N:26]1[C:27](=[O:28])[C@@:29]([N:30]([H:90])[H:91])([C:31]([C:32]1:[C:33]([H:92]):[C:34]([H:93]):[C:35]([O:36][H:94]):[C:37]([H:95]):[C:38]:1[H:96])([H:97])[H:98])[H:99])[O:73][H:138].[H][N:19]([C@:8]([C:6]([N:5]([C@@:4]([C@@:2]([C:1]([H:135])([H:136])[H:137])([O:3][H:74])[H:134])([C:39](=[O:40])[N:41]([C@@:42]([C:43]([C:44]([C:45]([N:46]([H:103])[H:104])=[O:47])([H:105])[H:106])([H:107])[H:108])([C:48](=[O:49])[N:50]([C@@:51]([C:52]([C:53]([C:54]([N:55]([C:56](=[N:57][H:109])[N:58]([H:110])[H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])([C:59](=[O:60])[N:61]([C@@:62]([C:63]([C:64]1:[C:65]([H:119]):[C:66]([H:120]):[C:67]([H:121]):[C:68]([H:122]):[C:69]:1[H:123])([H:124])[H:125])([C:70](=[O:71])[O:72][H:126])[H:127])[H:128])[H:129])[H:130])[H:131])[H:132])[H:133])[H:102])=[O:7])([C:9]([C:10]1:[C:11]([H:75]):[N:12]([H:76]):[C:13]2:[C:14]([H:77]):[C:15]([H:78]):[C:16]([H:79]):[C:17]([H:80]):[C:18]:1:2)([H:81])[H:82])[H:101])[H:100]