EVODEX.1-P5394 - Partial Reaction

SMIRKS

[H]OC([H])([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)[N:15]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:140])([H:141])[H:142])([H:138])[H:139])([H:136])[H:137])([C:36](=[O:37])[N:38]([C@@:39]([C:40]([C:41]([C:42]([N:43]([C:44](=[N:45][H:101])[N:46]([H:102])[H:103])[H:104])([H:105])[H:106])([H:107])[H:108])([H:109])[H:110])([C:47](=[O:48])[N:49]([C@:50]([C:51](=[O:52])[N:53]([C@@:54]([C:55]([C:56]([C:57]([N:58]([C:59](=[N:60][H:111])[N:61]([H:112])[H:113])[H:114])([H:115])[H:116])([H:117])[H:118])([H:119])[H:120])([C:62](=[O:63])[O:64][H:121])[H:122])[H:123])([C:65]([C:66]([H:124])([H:125])[H:126])([C:67]([H:127])([H:128])[H:129])[H:130])[H:131])[H:132])[H:133])[H:134])[H:135])[H:100])=[O:8])([C:10]([C:11]([C:12]([C:13]([N:14]([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])([H:75])[H:76])([H:77])[H:78])[H:99])[H:98])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])N([H])[H]>>[H][N:15]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:140])([H:141])[H:142])([H:138])[H:139])([H:136])[H:137])([C:36](=[O:37])[N:38]([C@@:39]([C:40]([C:41]([C:42]([N:43]([C:44](=[N:45][H:101])[N:46]([H:102])[H:103])[H:104])([H:105])[H:106])([H:107])[H:108])([H:109])[H:110])([C:47](=[O:48])[N:49]([C@:50]([C:51](=[O:52])[N:53]([C@@:54]([C:55]([C:56]([C:57]([N:58]([C:59](=[N:60][H:111])[N:61]([H:112])[H:113])[H:114])([H:115])[H:116])([H:117])[H:118])([H:119])[H:120])([C:62](=[O:63])[O:64][H:121])[H:122])[H:123])([C:65]([C:66]([H:124])([H:125])[H:126])([C:67]([H:127])([H:128])[H:129])[H:130])[H:131])[H:132])[H:133])[H:134])[H:135])[H:100])=[O:8])([C:10]([C:11]([C:12]([C:13]([N:14]([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])([H:75])[H:76])([H:77])[H:78])[H:99])[H:98]

Derived Operators

EVODEX.1-F527 - Elemental Balance

O	-5
C	-11
N	-4
H	-18

EVODEX.1-M499 - Mass Difference

-286.12784

EVODEX.1-E1346 - Reaction Operator E

[#7:14](-[#6@:8])(-[#6](=[#8])-[#6@](-[#6](-[#6](-[#6](-[#7](-[H])-[H])=[#8])(-[H])-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6@](-[#6](-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6@@](-[#7](-[H])-[H])(-[#6](-[#8]-[H])(-[H])-[H])-[H])-[H])-[H])-[H])-[H])-[H:84]>>[#7:14](-[#6@:8])(-[H:84])-[H]

EVODEX.1-C672 - Reaction Operator C

[H]-[#8]-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:15])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[H])-[#7](-[H])-[H]>>[H]-[#7:15]

EVODEX.1-N829 - Reaction Operator N

[H]-[#8]-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:15](-[#6@:9])-[H:87])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[H])-[#7](-[H])-[H]>>[H]-[#7:15](-[#6@:9])-[H:87]

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-R6145

[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12]([C:13]([N:14]([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])([H:75])[H:76])([H:77])[H:78])([N:15]([C:16](=[O:17])[C@:18]([C:19]([C:20]([C:21]([N:22]([H:79])[H:80])=[O:23])([H:81])[H:82])([H:83])[H:84])([N:24]([C:25](=[O:26])[C@:27]([C:28]([H:85])([H:86])[H:87])([N:29]([C:30](=[O:31])[C@@:32]([N:33]([H:88])[H:89])([C:34]([O:35][H:90])([H:91])[H:92])[H:93])[H:94])[H:95])[H:96])[H:97])[H:98])[H:99])[H:100])([C:36](=[O:37])[N:38]([C@@:39]([C:40]([C:41]([C:42]([N:43]([C:44](=[N:45][H:101])[N:46]([H:102])[H:103])[H:104])([H:105])[H:106])([H:107])[H:108])([H:109])[H:110])([C:47](=[O:48])[N:49]([C@:50]([C:51](=[O:52])[N:53]([C@@:54]([C:55]([C:56]([C:57]([N:58]([C:59](=[N:60][H:111])[N:61]([H:112])[H:113])[H:114])([H:115])[H:116])([H:117])[H:118])([H:119])[H:120])([C:62](=[O:63])[O:64][H:121])[H:122])[H:123])([C:65]([C:66]([H:124])([H:125])[H:126])([C:67]([H:127])([H:128])[H:129])[H:130])[H:131])[H:132])[H:133])[H:134])[H:135])([H:136])[H:137])([H:138])[H:139])([H:140])([H:141])[H:142].[H][O:68][H:143]>>[C:16](=[O:17])([C@:18]([C:19]([C:20]([C:21]([N:22]([H:79])[H:80])=[O:23])([H:81])[H:82])([H:83])[H:84])([N:24]([C:25](=[O:26])[C@:27]([C:28]([H:85])([H:86])[H:87])([N:29]([C:30](=[O:31])[C@@:32]([N:33]([H:88])[H:89])([C:34]([O:35][H:90])([H:91])[H:92])[H:93])[H:94])[H:95])[H:96])[H:97])[O:68][H:143].[H][N:15]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:140])([H:141])[H:142])([H:138])[H:139])([H:136])[H:137])([C:36](=[O:37])[N:38]([C@@:39]([C:40]([C:41]([C:42]([N:43]([C:44](=[N:45][H:101])[N:46]([H:102])[H:103])[H:104])([H:105])[H:106])([H:107])[H:108])([H:109])[H:110])([C:47](=[O:48])[N:49]([C@:50]([C:51](=[O:52])[N:53]([C@@:54]([C:55]([C:56]([C:57]([N:58]([C:59](=[N:60][H:111])[N:61]([H:112])[H:113])[H:114])([H:115])[H:116])([H:117])[H:118])([H:119])[H:120])([C:62](=[O:63])[O:64][H:121])[H:122])[H:123])([C:65]([C:66]([H:124])([H:125])[H:126])([C:67]([H:127])([H:128])[H:129])[H:130])[H:131])[H:132])[H:133])[H:134])[H:135])[H:100])=[O:8])([C:10]([C:11]([C:12]([C:13]([N:14]([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])([H:75])[H:76])([H:77])[H:78])[H:99])[H:98]