EVODEX.1-P5384 - Partial Reaction

SMIRKS

[H]OC([H])([H])[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)[N:19]([C@:12]([C:10]([N:9]([C@@:8]([C:7]([C:6]([C:5]([N:4]([C:2](=[N:1][H:150])[N:3]([H:85])[H:86])[H:149])([H:147])[H:148])([H:145])[H:146])([H:143])[H:144])([C:57](=[O:58])[N:59]([C@@:60]([C:61]([C:62]([C:63]([N:64]([H:125])[H:126])=[O:65])([H:127])[H:128])([H:129])[H:130])([C:66](=[O:67])[N:68]([C:69]([C:70]([N:71]([C:72]1:[C:73]([H:131]):[C:74]([H:132]):[C:75]([N+:76](=[O:77])[O-:78]):[C:79]([H:133]):[C:80]:1[N+:81](=[O:82])[O-:83])[H:134])([H:135])[H:136])([H:137])[H:138])[H:139])[H:140])[H:141])[H:142])[H:124])=[O:11])([C:13]([C:14]1:[C:15]([H:87]):[N:16]:[C:17]([H:88]):[N:18]:1[H:89])([H:90])[H:91])[H:123])[H:122])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C1:C([H]):C([H]):C([H]):C([H]):C:1N([H])[H])C([H])([H])C1:C([H]):C([H]):C([H]):C([H]):C:1[H]>>[H][N:19]([C@:12]([C:10]([N:9]([C@@:8]([C:7]([C:6]([C:5]([N:4]([C:2](=[N:1][H:150])[N:3]([H:85])[H:86])[H:149])([H:147])[H:148])([H:145])[H:146])([H:143])[H:144])([C:57](=[O:58])[N:59]([C@@:60]([C:61]([C:62]([C:63]([N:64]([H:125])[H:126])=[O:65])([H:127])[H:128])([H:129])[H:130])([C:66](=[O:67])[N:68]([C:69]([C:70]([N:71]([C:72]1:[C:73]([H:131]):[C:74]([H:132]):[C:75]([N+:76](=[O:77])[O-:78]):[C:79]([H:133]):[C:80]:1[N+:81](=[O:82])[O-:83])[H:134])([H:135])[H:136])([H:137])[H:138])[H:139])[H:140])[H:141])[H:142])[H:124])=[O:11])([C:13]([C:14]1:[C:15]([H:87]):[N:16]:[C:17]([H:88]):[N:18]:1[H:89])([H:90])[H:91])[H:123])[H:122]

Derived Operators

EVODEX.1-F512 - Elemental Balance

O	-6
C	-26
N	-5
H	-29

EVODEX.1-M485 - Mass Difference

-507.21197000000006

EVODEX.1-E1330 - Reaction Operator E

[#7:31](-[#6@:23])(-[#6](=[#8])-[#6@]1(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7]-1-[#6](=[#8])-[#6@](-[#6](-[#8]-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6](-[#7](-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[H])(-[H])-[H])-[H])-[H])-[H])-[H])-[H:137]>>[#7:31](-[#6@:23])(-[H:137])-[H]

EVODEX.1-C649 - Reaction Operator C

[H]-[#8]-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7]1-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@]-1(-[H])-[#6](=[#8])-[#7:17])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:17]

EVODEX.1-N804 - Reaction Operator N

[H]-[#8]-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7]1-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@]-1(-[H])-[#6](=[#8])-[#7:17](-[#6@:9])-[H:123])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:17](-[#6@:9])-[H:123]

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-R6135

[N:1](=[C:2]([N:3]([H:85])[H:86])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C@:12]([C:13]([C:14]1:[C:15]([H:87]):[N:16]:[C:17]([H:88]):[N:18]:1[H:89])([H:90])[H:91])([N:19]([C:20](=[O:21])[C@:22]1([H:92])[C:23]([H:93])([H:94])[C:24]([H:95])([H:96])[C:25]([H:97])([H:98])[N:26]1[C:27](=[O:28])[C@:29]([C:30]([O:31][H:99])([H:100])[H:101])([N:32]([C:33](=[O:34])[C@:35]([C:36]([C:37]1:[C:38]([H:102]):[C:39]([H:103]):[C:40]([H:104]):[C:41]([H:105]):[C:42]:1[H:106])([H:107])[H:108])([N:43]([C:44](=[O:45])[C:46]([N:47]([C:48](=[O:49])[C:50]1:[C:51]([H:109]):[C:52]([H:110]):[C:53]([H:111]):[C:54]([H:112]):[C:55]:1[N:56]([H:113])[H:114])[H:115])([H:116])[H:117])[H:118])[H:119])[H:120])[H:121])[H:122])[H:123])[H:124])([C:57](=[O:58])[N:59]([C@@:60]([C:61]([C:62]([C:63]([N:64]([H:125])[H:126])=[O:65])([H:127])[H:128])([H:129])[H:130])([C:66](=[O:67])[N:68]([C:69]([C:70]([N:71]([C:72]1:[C:73]([H:131]):[C:74]([H:132]):[C:75]([N+:76](=[O:77])[O-:78]):[C:79]([H:133]):[C:80]:1[N+:81](=[O:82])[O-:83])[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:150].[H][O:84][H:151]>>[C:20](=[O:21])([C@:22]1([H:92])[C:23]([H:93])([H:94])[C:24]([H:95])([H:96])[C:25]([H:97])([H:98])[N:26]1[C:27](=[O:28])[C@:29]([C:30]([O:31][H:99])([H:100])[H:101])([N:32]([C:33](=[O:34])[C@:35]([C:36]([C:37]1:[C:38]([H:102]):[C:39]([H:103]):[C:40]([H:104]):[C:41]([H:105]):[C:42]:1[H:106])([H:107])[H:108])([N:43]([C:44](=[O:45])[C:46]([N:47]([C:48](=[O:49])[C:50]1:[C:51]([H:109]):[C:52]([H:110]):[C:53]([H:111]):[C:54]([H:112]):[C:55]:1[N:56]([H:113])[H:114])[H:115])([H:116])[H:117])[H:118])[H:119])[H:120])[H:121])[O:84][H:151].[H][N:19]([C@:12]([C:10]([N:9]([C@@:8]([C:7]([C:6]([C:5]([N:4]([C:2](=[N:1][H:150])[N:3]([H:85])[H:86])[H:149])([H:147])[H:148])([H:145])[H:146])([H:143])[H:144])([C:57](=[O:58])[N:59]([C@@:60]([C:61]([C:62]([C:63]([N:64]([H:125])[H:126])=[O:65])([H:127])[H:128])([H:129])[H:130])([C:66](=[O:67])[N:68]([C:69]([C:70]([N:71]([C:72]1:[C:73]([H:131]):[C:74]([H:132]):[C:75]([N+:76](=[O:77])[O-:78]):[C:79]([H:133]):[C:80]:1[N+:81](=[O:82])[O-:83])[H:134])([H:135])[H:136])([H:137])[H:138])[H:139])[H:140])[H:141])[H:142])[H:124])=[O:11])([C:13]([C:14]1:[C:15]([H:87]):[N:16]:[C:17]([H:88]):[N:18]:1[H:89])([H:90])[H:91])[H:123])[H:122]