SMIRKS
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[C:12](=[O:13])[C@:14]([C:15]([C:16]([C:17](=[O:18])[O:19][H:70])([H:71])[H:72])([H:73])[H:74])([N:20]([C:21](=[O:22])[C@:23]1([H:75])[C:24]([H:76])([H:77])[C:25]([H:78])([H:79])[C:26]([H:80])([H:81])[N:27]1[C:28](=[O:29])[C@:30]([C:31]([C:32]([C:33]([H:82])([H:83])[H:84])([C:34]([H:85])([H:86])[H:87])[H:88])([H:89])[H:90])([N:35]([C:36](=[O:37])[C@:38]([C:39]([C:40]([C:41]([H:91])([H:92])[H:93])([C:42]([H:94])([H:95])[H:96])[H:97])([H:98])[H:99])([N:43]([C:44](=[O:45])[C@:46]([C:47]([C:48]([C:49]([H:100])([H:101])[H:102])([C:50]([H:103])([H:104])[H:105])[H:106])([H:107])[H:108])([N:51]([C:52](=[O:53])[C@@:54]([N:55]([H:109])[H:110])([C:56]([C:57]([C:58]([H:111])([H:112])[H:113])([C:59]([H:114])([H:115])[H:116])[H:117])([H:118])[H:119])[H:120])[H:121])[H:122])[H:123])[H:124])[H:125])[H:126])[H:127])[H:128])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H].[H][O:63][H:140]>>[C:12](=[O:13])([C@:14]([C:15]([C:16]([C:17](=[O:18])[O:19][H:70])([H:71])[H:72])([H:73])[H:74])([N:20]([C:21](=[O:22])[C@:23]1([H:75])[C:24]([H:76])([H:77])[C:25]([H:78])([H:79])[C:26]([H:80])([H:81])[N:27]1[C:28](=[O:29])[C@:30]([C:31]([C:32]([C:33]([H:82])([H:83])[H:84])([C:34]([H:85])([H:86])[H:87])[H:88])([H:89])[H:90])([N:35]([C:36](=[O:37])[C@:38]([C:39]([C:40]([C:41]([H:91])([H:92])[H:93])([C:42]([H:94])([H:95])[H:96])[H:97])([H:98])[H:99])([N:43]([C:44](=[O:45])[C@:46]([C:47]([C:48]([C:49]([H:100])([H:101])[H:102])([C:50]([H:103])([H:104])[H:105])[H:106])([H:107])[H:108])([N:51]([C:52](=[O:53])[C@@:54]([N:55]([H:109])[H:110])([C:56]([C:57]([C:58]([H:111])([H:112])[H:113])([C:59]([H:114])([H:115])[H:116])[H:117])([H:118])[H:119])[H:120])[H:121])[H:122])[H:123])[H:124])[H:125])[H:126])[H:127])[H:128])[O:63][H:140]
Derived Operators
EVODEX.1-F490 - Elemental Balance
| O | -3 |
| C | -9 |
| N | -2 |
| H | -18 |
EVODEX.1-M168 - Mass Difference
-202.13184
EVODEX.1-E1307 - Reaction Operator E
[#6:69](-[#6@@:64])(=[#8:70])-[#7](-[#6@@](-[#6](-[H])(-[H])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H])-[H])-[H].[#8:85](-[H:172])-[H]>>[#6:69](-[#6@@:64])(=[#8:70])-[#8:85]-[H:172]
EVODEX.1-C1012 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:69])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:85]>>[#6:69]-[#8:85]
EVODEX.1-N1265 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:69](-[#6@@:64])=[#8:70])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:85]-[H:172]>>[#6:69](-[#6@@:64])(=[#8:70])-[#8:85]-[H:172]
EVODEX.1-Em2 - Reaction Operator Em
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
EVODEX.1-Nm2 - Reaction Operator Nm
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
Source Full Reactions
EVODEX.1-R5805
[C:1]([C:2]([C:3]([H:64])([H:65])[H:66])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([H:67])([H:68])[H:69])([N:11]([C:12](=[O:13])[C@:14]([C:15]([C:16]([C:17](=[O:18])[O:19][H:70])([H:71])[H:72])([H:73])[H:74])([N:20]([C:21](=[O:22])[C@:23]1([H:75])[C:24]([H:76])([H:77])[C:25]([H:78])([H:79])[C:26]([H:80])([H:81])[N:27]1[C:28](=[O:29])[C@:30]([C:31]([C:32]([C:33]([H:82])([H:83])[H:84])([C:34]([H:85])([H:86])[H:87])[H:88])([H:89])[H:90])([N:35]([C:36](=[O:37])[C@:38]([C:39]([C:40]([C:41]([H:91])([H:92])[H:93])([C:42]([H:94])([H:95])[H:96])[H:97])([H:98])[H:99])([N:43]([C:44](=[O:45])[C@:46]([C:47]([C:48]([C:49]([H:100])([H:101])[H:102])([C:50]([H:103])([H:104])[H:105])[H:106])([H:107])[H:108])([N:51]([C:52](=[O:53])[C@@:54]([N:55]([H:109])[H:110])([C:56]([C:57]([C:58]([H:111])([H:112])[H:113])([C:59]([H:114])([H:115])[H:116])[H:117])([H:118])[H:119])[H:120])[H:121])[H:122])[H:123])[H:124])[H:125])[H:126])[H:127])[H:128])[H:129])[H:130])[H:131])([C:60](=[O:61])[O:62][H:132])[H:133])([H:134])[H:135])[H:136])([H:137])([H:138])[H:139].[H][O:63][H:140]>>[C:12](=[O:13])([C@:14]([C:15]([C:16]([C:17](=[O:18])[O:19][H:70])([H:71])[H:72])([H:73])[H:74])([N:20]([C:21](=[O:22])[C@:23]1([H:75])[C:24]([H:76])([H:77])[C:25]([H:78])([H:79])[C:26]([H:80])([H:81])[N:27]1[C:28](=[O:29])[C@:30]([C:31]([C:32]([C:33]([H:82])([H:83])[H:84])([C:34]([H:85])([H:86])[H:87])[H:88])([H:89])[H:90])([N:35]([C:36](=[O:37])[C@:38]([C:39]([C:40]([C:41]([H:91])([H:92])[H:93])([C:42]([H:94])([H:95])[H:96])[H:97])([H:98])[H:99])([N:43]([C:44](=[O:45])[C@:46]([C:47]([C:48]([C:49]([H:100])([H:101])[H:102])([C:50]([H:103])([H:104])[H:105])[H:106])([H:107])[H:108])([N:51]([C:52](=[O:53])[C@@:54]([N:55]([H:109])[H:110])([C:56]([C:57]([C:58]([H:111])([H:112])[H:113])([C:59]([H:114])([H:115])[H:116])[H:117])([H:118])[H:119])[H:120])[H:121])[H:122])[H:123])[H:124])[H:125])[H:126])[H:127])[H:128])[O:63][H:140].[H][N:11]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:2]([C:1]([H:137])([H:138])[H:139])([C:3]([H:64])([H:65])[H:66])[H:136])([H:134])[H:135])([C:60](=[O:61])[O:62][H:132])[H:133])[H:131])=[O:8])([C:10]([H:67])([H:68])[H:69])[H:130])[H:129]