EVODEX.1-P5327 - 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:191])([H:192])[H:193])([H:189])[H:190])([H:187])[H:188])([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:145])([H:146])[H:147])([H:148])[H:149])([H:150])[H:151])([C:67](=[O:68])[N:69]([C@@:70]([C:71]([C:72]([C:73]([N:74]([C:75](=[N:76][H:152])[N:77]([H:153])[H:154])[H:155])([H:156])[H:157])([H:158])[H:159])([H:160])[H:161])([C:78](=[O:79])[N:80]([C@@:81]([C:82]([C:83]([C:84]([N:85]([C:86](=[N:87][H:162])[N:88]([H:163])[H:164])[H:165])([H:166])[H:167])([H:168])[H:169])([H:170])[H:171])([C:89](=[O:90])[O:91][H:172])[H:173])[H:174])[H:175])[H:176])[H:177])[H:178])([C@@:92]([C:93]([H:179])([H:180])[H:181])([O:94][H:182])[H:183])[H:184])[H:185])[H:186])[H:144])=[O:8])([C:10]([H:96])([H:97])[H:98])[H:143])[H:142])=[O:13])([C:15]([C:16]1:[C:17]([H:99]):[C:18]([H:100]):[C:19]([H:101]):[C:20]([H:102]):[C:21]:1[H:103])([H:104])[H:105])[H:141])[H:140])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:191])([H:192])[H:193])([H:189])[H:190])([H:187])[H:188])([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:145])([H:146])[H:147])([H:148])[H:149])([H:150])[H:151])([C:67](=[O:68])[N:69]([C@@:70]([C:71]([C:72]([C:73]([N:74]([C:75](=[N:76][H:152])[N:77]([H:153])[H:154])[H:155])([H:156])[H:157])([H:158])[H:159])([H:160])[H:161])([C:78](=[O:79])[N:80]([C@@:81]([C:82]([C:83]([C:84]([N:85]([C:86](=[N:87][H:162])[N:88]([H:163])[H:164])[H:165])([H:166])[H:167])([H:168])[H:169])([H:170])[H:171])([C:89](=[O:90])[O:91][H:172])[H:173])[H:174])[H:175])[H:176])[H:177])[H:178])([C@@:92]([C:93]([H:179])([H:180])[H:181])([O:94][H:182])[H:183])[H:184])[H:185])[H:186])[H:144])=[O:8])([C:10]([H:96])([H:97])[H:98])[H:143])[H:142])=[O:13])([C:15]([C:16]1:[C:17]([H:99]):[C:18]([H:100]):[C:19]([H:101]):[C:20]([H:102]):[C:21]:1[H:103])([H:104])[H:105])[H:141])[H:140]

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-R6081

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