EVODEX.1-P4991 - Partial Reaction

SMIRKS

[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)[N:45]([C@@:46]([C:47]([C:48]1:[C:49]([H:113]):[C:50]([H:114]):[C:51]([N+:52](=[O:53])[O-:54]):[C:55]([H:115]):[C:56]:1[H:116])([H:117])[H:118])([C:57](=[O:58])[N:59]([C@@:60]([C:61]([C:62]([N:63]([H:119])[H:120])=[O:64])([H:121])[H:122])([C:65](=[O:66])[N:67]([C@@:68]([C:69]([C:70]([C:71]([H:123])([H:124])[H:125])([C:72]([H:126])([H:127])[H:128])[H:129])([H:130])[H:131])([C:73](=[O:74])[O:75][H:132])[H:133])[H:134])[H:135])[H:136])[H:137])[H:138])C([H])([H])C1:C([H]):C([H]):C([H]):C([H]):C:1[H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]>>[H][N:45]([C@@:46]([C:47]([C:48]1:[C:49]([H:113]):[C:50]([H:114]):[C:51]([N+:52](=[O:53])[O-:54]):[C:55]([H:115]):[C:56]:1[H:116])([H:117])[H:118])([C:57](=[O:58])[N:59]([C@@:60]([C:61]([C:62]([N:63]([H:119])[H:120])=[O:64])([H:121])[H:122])([C:65](=[O:66])[N:67]([C@@:68]([C:69]([C:70]([C:71]([H:123])([H:124])[H:125])([C:72]([H:126])([H:127])[H:128])[H:129])([H:130])[H:131])([C:73](=[O:74])[O:75][H:132])[H:133])[H:134])[H:135])[H:136])[H:137])[H:138]

Derived Operators

EVODEX.1-F508 - Elemental Balance

O	-7
C	-31
N	-6
H	-46

EVODEX.1-M481 - Mass Difference

-614.34308

EVODEX.1-E1326 - Reaction Operator E

[#6](-[#6](-[#6@](-[#6](-[H])(-[H])-[H])(-[#6@](-[#7](-[#6](=[#8])-[#6@]1(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7]-1-[#6](=[#8])-[#6@@](-[#7](-[H])-[H])(-[#6](-[#6](-[#6](-[#6](-[#7](-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#6](=[#8])-[#7:45](-[#6@@:46])-[H:151])-[H])-[H])-[H])-[H])-[H])-[H])(-[H])-[H])(-[H])(-[H])-[H]>>[#7:45](-[#6@@:46])(-[H:151])-[H]

EVODEX.1-C628 - Reaction Operator C

[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:45])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@]1(-[H])-[#7](-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[H])-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#7:45]

EVODEX.1-N783 - Reaction Operator N

[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:45](-[#6@@:46])-[H:151])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@]1(-[H])-[#7](-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[H])-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#7:45](-[#6@@:46])-[H:151]

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-R5772

[C:1]([C:2]([C@:3]([C:4]([H:77])([H:78])[H:79])([C@:5]([N:6]([C:7](=[O:8])[C@:9]1([H:80])[C:10]([H:81])([H:82])[C:11]([H:83])([H:84])[C:12]([H:85])([H:86])[N:13]1[C:14](=[O:15])[C@@:16]([N:17]([H:87])[H:88])([C:18]([C:19]([C:20]([C:21]([N:22]([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:99])[H:100])([C:23](=[O:24])[N:25]([C@@:26]([C:27]([C:28]([C:29](=[O:30])[O:31][H:101])([H:102])[H:103])([H:104])[H:105])([C:32](=[O:33])[N:34]([C@@:35]([C:36]([C:37]1:[C:38]([H:106]):[C:39]([H:107]):[C:40]([H:108]):[C:41]([H:109]):[C:42]:1[H:110])([H:111])[H:112])([C:43](=[O:44])[N:45]([C@@:46]([C:47]([C:48]1:[C:49]([H:113]):[C:50]([H:114]):[C:51]([N+:52](=[O:53])[O-:54]):[C:55]([H:115]):[C:56]:1[H:116])([H:117])[H:118])([C:57](=[O:58])[N:59]([C@@:60]([C:61]([C:62]([N:63]([H:119])[H:120])=[O:64])([H:121])[H:122])([C:65](=[O:66])[N:67]([C@@:68]([C:69]([C:70]([C:71]([H:123])([H:124])[H:125])([C:72]([H:126])([H:127])[H:128])[H:129])([H:130])[H:131])([C:73](=[O:74])[O:75][H:132])[H:133])[H:134])[H:135])[H:136])[H:137])[H:138])[H:139])[H:140])[H:141])[H:142])[H:143])[H:144])([H:145])[H:146])([H:147])([H:148])[H:149].[H][O:76][H:150]>>[C:1]([C:2]([C@:3]([C:4]([H:77])([H:78])[H:79])([C@:5]([N:6]([C:7](=[O:8])[C@:9]1([H:80])[C:10]([H:81])([H:82])[C:11]([H:83])([H:84])[C:12]([H:85])([H:86])[N:13]1[C:14](=[O:15])[C@@:16]([N:17]([H:87])[H:88])([C:18]([C:19]([C:20]([C:21]([N:22]([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:99])[H:100])([C:23](=[O:24])[N:25]([C@@:26]([C:27]([C:28]([C:29](=[O:30])[O:31][H:101])([H:102])[H:103])([H:104])[H:105])([C:32](=[O:33])[N:34]([C@@:35]([C:36]([C:37]1:[C:38]([H:106]):[C:39]([H:107]):[C:40]([H:108]):[C:41]([H:109]):[C:42]:1[H:110])([H:111])[H:112])([C:43](=[O:44])[O:76][H:150])[H:139])[H:140])[H:141])[H:142])[H:143])[H:144])([H:145])[H:146])([H:147])([H:148])[H:149].[H][N:45]([C@@:46]([C:47]([C:48]1:[C:49]([H:113]):[C:50]([H:114]):[C:51]([N+:52](=[O:53])[O-:54]):[C:55]([H:115]):[C:56]:1[H:116])([H:117])[H:118])([C:57](=[O:58])[N:59]([C@@:60]([C:61]([C:62]([N:63]([H:119])[H:120])=[O:64])([H:121])[H:122])([C:65](=[O:66])[N:67]([C@@:68]([C:69]([C:70]([C:71]([H:123])([H:124])[H:125])([C:72]([H:126])([H:127])[H:128])[H:129])([H:130])[H:131])([C:73](=[O:74])[O:75][H:132])[H:133])[H:134])[H:135])[H:136])[H:137])[H:138]