EVODEX.1-P5328 - Partial Reaction

SMIRKS

[H]OC([H])([H])[C@@]([H])(C(=O)[N:22]([C@:14]([C:12]([N:11]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:194])([H:195])[H:196])([H:192])[H:193])([H:190])[H:191])([C:55](=[O:56])[N:57]([C@:58]([C:59](=[O:60])[N:61]([C@@:62]([C:63]([C:64]([S:65][C:66]([H:148])([H:149])[H:150])([H:151])[H:152])([H:153])[H:154])([C:67](=[O:68])[N:69]([C@@:70]([C:71]([C:72]([C:73]([N:74]([C:75](=[N:76][H:155])[N:77]([H:156])[H:157])[H:158])([H:159])[H:160])([H:161])[H:162])([H:163])[H:164])([C:78](=[O:79])[N:80]([C@@:81]([C:82]([C:83]([C:84]([N:85]([C:86](=[N:87][H:165])[N:88]([H:166])[H:167])[H:168])([H:169])[H:170])([H:171])[H:172])([H:173])[H:174])([C:89](=[O:90])[O:91][H:175])[H:176])[H:177])[H:178])[H:179])[H:180])[H:181])([C@@:92]([C:93]([H:182])([H:183])[H:184])([O:94][H:185])[H:186])[H:187])[H:188])[H:189])[H:147])=[O:8])([C:10]([H:96])([H:97])[H:98])[H:146])[H:145])=[O:13])([C:15]([C:16]([C:17]([N:18]([C:19](=[N:20][H:99])[N:21]([H:100])[H:101])[H:102])([H:103])[H:104])([H:105])[H:106])([H:107])[H:108])[H:144])[H:143])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@@]2([H])N([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]>>[H][N:22]([C@:14]([C:12]([N:11]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:194])([H:195])[H:196])([H:192])[H:193])([H:190])[H:191])([C:55](=[O:56])[N:57]([C@:58]([C:59](=[O:60])[N:61]([C@@:62]([C:63]([C:64]([S:65][C:66]([H:148])([H:149])[H:150])([H:151])[H:152])([H:153])[H:154])([C:67](=[O:68])[N:69]([C@@:70]([C:71]([C:72]([C:73]([N:74]([C:75](=[N:76][H:155])[N:77]([H:156])[H:157])[H:158])([H:159])[H:160])([H:161])[H:162])([H:163])[H:164])([C:78](=[O:79])[N:80]([C@@:81]([C:82]([C:83]([C:84]([N:85]([C:86](=[N:87][H:165])[N:88]([H:166])[H:167])[H:168])([H:169])[H:170])([H:171])[H:172])([H:173])[H:174])([C:89](=[O:90])[O:91][H:175])[H:176])[H:177])[H:178])[H:179])[H:180])[H:181])([C@@:92]([C:93]([H:182])([H:183])[H:184])([O:94][H:185])[H:186])[H:187])[H:188])[H:189])[H:147])=[O:8])([C:10]([H:96])([H:97])[H:98])[H:146])[H:145])=[O:13])([C:15]([C:16]([C:17]([N:18]([C:19](=[N:20][H:99])[N:21]([H:100])[H:101])[H:102])([H:103])[H:104])([H:105])[H:106])([H:107])[H:108])[H:144])[H:143]

Derived Operators

EVODEX.1-F509 - Elemental Balance

O	-6
C	-21
N	-5
H	-33

EVODEX.1-M482 - Mass Difference

-451.24329000000006

EVODEX.1-E1327 - Reaction Operator E

[#7:24](-[#6@:19])(-[#6](=[#8])-[#6@](-[#6](-[#8]-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6@@](-[#7](-[#6](=[#8])-[#6@](-[#6](-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6@]1(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7]-1-[#6](=[#8])-[#6@]1(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7]-1-[H])-[H])-[H])-[H])(-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])-[H])-[H])-[H])-[H:146]>>[#7:24](-[#6@:19])(-[H:146])-[H]

EVODEX.1-C666 - Reaction Operator C

[H]-[#8]-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:24])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@]1(-[H])-[#7](-[#6](=[#8])-[#6@@]2(-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-2(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#7:24]

EVODEX.1-N823 - Reaction Operator N

[H]-[#8]-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:24](-[#6@:19])-[H:146])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@]1(-[H])-[#7](-[#6](=[#8])-[#6@@]2(-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-2(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#7:24](-[#6@:19])-[H:146]

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-R6082

[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([H:96])([H:97])[H:98])([N:11]([C:12](=[O:13])[C@:14]([C:15]([C:16]([C:17]([N:18]([C:19](=[N:20][H:99])[N:21]([H:100])[H:101])[H:102])([H:103])[H:104])([H:105])[H:106])([H:107])[H:108])([N:22]([C:23](=[O:24])[C@:25]([C:26]([O:27][H:109])([H:110])[H:111])([N:28]([C:29](=[O:30])[C@@:31]([N:32]([C:33](=[O:34])[C@:35]([C:36]([H:112])([H:113])[H:114])([N:37]([C:38](=[O:39])[C@:40]1([H:115])[C:41]([H:116])([H:117])[C:42]([H:118])([H:119])[C:43]([H:120])([H:121])[N:44]1[C:45](=[O:46])[C@:47]1([H:122])[C:48]([H:123])([H:124])[C:49]([H:125])([H:126])[C:50]([H:127])([H:128])[N:51]1[H:129])[H:130])[H:131])[H:132])([C:52]([C:53]([H:133])([H:134])[H:135])([C:54]([H:136])([H:137])[H:138])[H:139])[H:140])[H:141])[H:142])[H:143])[H:144])[H:145])[H:146])[H:147])([C:55](=[O:56])[N:57]([C@:58]([C:59](=[O:60])[N:61]([C@@:62]([C:63]([C:64]([S:65][C:66]([H:148])([H:149])[H:150])([H:151])[H:152])([H:153])[H:154])([C:67](=[O:68])[N:69]([C@@:70]([C:71]([C:72]([C:73]([N:74]([C:75](=[N:76][H:155])[N:77]([H:156])[H:157])[H:158])([H:159])[H:160])([H:161])[H:162])([H:163])[H:164])([C:78](=[O:79])[N:80]([C@@:81]([C:82]([C:83]([C:84]([N:85]([C:86](=[N:87][H:165])[N:88]([H:166])[H:167])[H:168])([H:169])[H:170])([H:171])[H:172])([H:173])[H:174])([C:89](=[O:90])[O:91][H:175])[H:176])[H:177])[H:178])[H:179])[H:180])[H:181])([C@@:92]([C:93]([H:182])([H:183])[H:184])([O:94][H:185])[H:186])[H:187])[H:188])[H:189])([H:190])[H:191])([H:192])[H:193])([H:194])([H:195])[H:196].[H][O:95][H:197]>>[C:23](=[O:24])([C@:25]([C:26]([O:27][H:109])([H:110])[H:111])([N:28]([C:29](=[O:30])[C@@:31]([N:32]([C:33](=[O:34])[C@:35]([C:36]([H:112])([H:113])[H:114])([N:37]([C:38](=[O:39])[C@:40]1([H:115])[C:41]([H:116])([H:117])[C:42]([H:118])([H:119])[C:43]([H:120])([H:121])[N:44]1[C:45](=[O:46])[C@:47]1([H:122])[C:48]([H:123])([H:124])[C:49]([H:125])([H:126])[C:50]([H:127])([H:128])[N:51]1[H:129])[H:130])[H:131])[H:132])([C:52]([C:53]([H:133])([H:134])[H:135])([C:54]([H:136])([H:137])[H:138])[H:139])[H:140])[H:141])[H:142])[O:95][H:197].[H][N:22]([C@:14]([C:12]([N:11]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:194])([H:195])[H:196])([H:192])[H:193])([H:190])[H:191])([C:55](=[O:56])[N:57]([C@:58]([C:59](=[O:60])[N:61]([C@@:62]([C:63]([C:64]([S:65][C:66]([H:148])([H:149])[H:150])([H:151])[H:152])([H:153])[H:154])([C:67](=[O:68])[N:69]([C@@:70]([C:71]([C:72]([C:73]([N:74]([C:75](=[N:76][H:155])[N:77]([H:156])[H:157])[H:158])([H:159])[H:160])([H:161])[H:162])([H:163])[H:164])([C:78](=[O:79])[N:80]([C@@:81]([C:82]([C:83]([C:84]([N:85]([C:86](=[N:87][H:165])[N:88]([H:166])[H:167])[H:168])([H:169])[H:170])([H:171])[H:172])([H:173])[H:174])([C:89](=[O:90])[O:91][H:175])[H:176])[H:177])[H:178])[H:179])[H:180])[H:181])([C@@:92]([C:93]([H:182])([H:183])[H:184])([O:94][H:185])[H:186])[H:187])[H:188])[H:189])[H:147])=[O:8])([C:10]([H:96])([H:97])[H:98])[H:146])[H:145])=[O:13])([C:15]([C:16]([C:17]([N:18]([C:19](=[N:20][H:99])[N:21]([H:100])[H:101])[H:102])([H:103])[H:104])([H:105])[H:106])([H:107])[H:108])[H:144])[H:143]