EVODEX.1-P5329 - Partial Reaction

SMIRKS

[H]OC([H])([H])[C@@]([H])(C(=O)[N:35]([C@:30]([C:28]([N:27]([C@:25]([C:23]([N:22]([C@:13]([C:11]([N:10]([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:71](=[O:72])[N:73]([C@@:74]([C:75]([C:76]([C:77]([N:78]([C:79](=[N:80][H:164])[N:81]([H:165])[H:166])[H:167])([H:168])[H:169])([H:170])[H:171])([H:172])[H:173])([C:82](=[O:83])[N:84]([C@@:85]([C:86]([C:87]([C:88]([N:89]([C:90](=[N:91][H:174])[N:92]([H:175])[H:176])[H:177])([H:178])[H:179])([H:180])[H:181])([H:182])[H:183])([C:93](=[O:94])[O:95][H:184])[H:185])[H:186])[H:187])[H:188])[H:189])[H:163])=[O:8])([C@@:68]([C:69]([H:157])([H:158])[H:159])([O:70][H:160])[H:161])[H:162])[H:156])=[O:12])([C:14]([C:15]1:[C:16]([H:97]):[C:17]([H:98]):[C:18]([O:19][H:99]):[C:20]([H:100]):[C:21]:1[H:101])([H:102])[H:103])[H:155])[H:154])=[O:24])([C:26]([H:104])([H:105])[H:106])[H:153])[H:152])=[O:29])([C:31]([C:32]([C:33]([H:107])([H:108])[H:109])([C:34]([H:110])([H:111])[H:112])[H:113])([H:114])[H:115])[H:151])[H:150])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:35]([C@:30]([C:28]([N:27]([C@:25]([C:23]([N:22]([C@:13]([C:11]([N:10]([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:71](=[O:72])[N:73]([C@@:74]([C:75]([C:76]([C:77]([N:78]([C:79](=[N:80][H:164])[N:81]([H:165])[H:166])[H:167])([H:168])[H:169])([H:170])[H:171])([H:172])[H:173])([C:82](=[O:83])[N:84]([C@@:85]([C:86]([C:87]([C:88]([N:89]([C:90](=[N:91][H:174])[N:92]([H:175])[H:176])[H:177])([H:178])[H:179])([H:180])[H:181])([H:182])[H:183])([C:93](=[O:94])[O:95][H:184])[H:185])[H:186])[H:187])[H:188])[H:189])[H:163])=[O:8])([C@@:68]([C:69]([H:157])([H:158])[H:159])([O:70][H:160])[H:161])[H:162])[H:156])=[O:12])([C:14]([C:15]1:[C:16]([H:97]):[C:17]([H:98]):[C:18]([O:19][H:99]):[C:20]([H:100]):[C:21]:1[H:101])([H:102])[H:103])[H:155])[H:154])=[O:24])([C:26]([H:104])([H:105])[H:106])[H:153])[H:152])=[O:29])([C:31]([C:32]([C:33]([H:107])([H:108])[H:109])([C:34]([H:110])([H:111])[H:112])[H:113])([H:114])[H:115])[H:151])[H:150]

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-R6083

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