EVODEX.1-P5304 - Partial Reaction

SMIRKS

[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N([C:14](=[O:15])[C@:16]([C:17]([C:18]2:[C:19]([H:87]):[C:20]([H:88]):[C:21]([O:22][H:89]):[C:23]([H:90]):[C:24]:2[H:91])([H:92])[H:93])([N:25]([C:26](=[O:27])[C@:28]([C:29]([C:30]([N:31]([H:94])[H:95])=[O:32])([H:96])[H:97])([N:33]([C:34](=[O:35])[C@:36]([C:37]([C:38]([C:39]([N:40]([H:98])[H:99])=[O:41])([H:100])[H:101])([H:102])[H:103])([N:42]([C:43](=[O:44])[C@@:45]([N:46]([C:47](=[O:48])[C@@:49]([N:50]([H:104])[H:105])([C:51]([C:52]([H:106])([H:107])[H:108])([C:53]([H:109])([H:110])[H:111])[H:112])[H:113])[H:114])([C@@:54]([C:55]([H:115])([H:116])[H:117])([O:56][H:118])[H:119])[H:120])[H:121])[H:122])[H:123])[H:124])[H:125])[H:126])C([H])([H])C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H]>>[H]O[C:14](=[O:15])[C@:16]([C:17]([C:18]1:[C:19]([H:87]):[C:20]([H:88]):[C:21]([O:22][H:89]):[C:23]([H:90]):[C:24]:1[H:91])([H:92])[H:93])([N:25]([C:26](=[O:27])[C@:28]([C:29]([C:30]([N:31]([H:94])[H:95])=[O:32])([H:96])[H:97])([N:33]([C:34](=[O:35])[C@:36]([C:37]([C:38]([C:39]([N:40]([H:98])[H:99])=[O:41])([H:100])[H:101])([H:102])[H:103])([N:42]([C:43](=[O:44])[C@@:45]([N:46]([C:47](=[O:48])[C@@:49]([N:50]([H:104])[H:105])([C:51]([C:52]([H:106])([H:107])[H:108])([C:53]([H:109])([H:110])[H:111])[H:112])[H:113])[H:114])([C@@:54]([C:55]([H:115])([H:116])[H:117])([O:56][H:118])[H:119])[H:120])[H:121])[H:122])[H:123])[H:124])[H:125])[H:126]

Derived Operators

EVODEX.1-F511 - Elemental Balance

O	-5
C	-21
N	-5
H	-35

EVODEX.1-M484 - Mass Difference

-437.26405

EVODEX.1-E1329 - 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-[#6:14](=[#8:15])-[#6@:16])-[H])(-[#6](=[#8])-[#7](-[#6@](-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6](-[#6](-[#7](-[H])-[H])=[#8])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H])(-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])-[H])-[H])-[H])-[H])(-[H])-[H])(-[H])(-[H])-[H]>>[#6:14](=[#8:15])(-[#6@:16])-[#8]-[H]

EVODEX.1-C660 - Reaction Operator C

[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@]1(-[H])-[#7](-[#6:14])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[H])-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H]>>[H]-[#8]-[#6:14]

EVODEX.1-N817 - Reaction Operator N

[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@]1(-[H])-[#7](-[#6:14](=[#8:15])-[#6@:16])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[H])-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H]>>[H]-[#8]-[#6:14](=[#8:15])-[#6@:16]

EVODEX.1-Em53 - Reaction Operator Em

[#6]-[#7](-[#6:2](-[#6:1])=[#8:3])-[#6]>>[H]-[#8]-[#6:2](-[#6:1])=[#8:3]

EVODEX.1-Cm4 - Reaction Operator Cm

[#7]-[#6:42]>>[#8]-[#6:42]

EVODEX.1-Nm60 - Reaction Operator Nm

[#6]-[#7](-[#6:2](-[#6:1])=[#8:3])-[#6]>>[H]-[#8]-[#6:2](-[#6:1])=[#8:3]

Source Full Reactions

EVODEX.1-R6060

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