SMIRKS
[H]OC([H])([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)[N:15]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:117])([H:118])[H:119])([H:115])[H:116])([H:113])[H:114])([C:36](=[O:37])[N:38]([C@:39]([C:40](=[O:41])[N:42]([C@@:43]([C:44]([C:45]([C:46]([N:47]([C:48](=[N:49][H:90])[N:50]([H:91])[H:92])[H:93])([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([C:51](=[O:52])[O:53][H:100])[H:101])[H:102])([C:54]([C:55]([H:103])([H:104])[H:105])([C:56]([H:106])([H:107])[H:108])[H:109])[H:110])[H:111])[H:112])[H:89])=[O:8])([C:10]([C:11]([C:12]([C:13]([N:14]([H:58])[H:59])([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])[H:88])[H:87])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])N([H])[H]>>[H][N:15]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:117])([H:118])[H:119])([H:115])[H:116])([H:113])[H:114])([C:36](=[O:37])[N:38]([C@:39]([C:40](=[O:41])[N:42]([C@@:43]([C:44]([C:45]([C:46]([N:47]([C:48](=[N:49][H:90])[N:50]([H:91])[H:92])[H:93])([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([C:51](=[O:52])[O:53][H:100])[H:101])[H:102])([C:54]([C:55]([H:103])([H:104])[H:105])([C:56]([H:106])([H:107])[H:108])[H:109])[H:110])[H:111])[H:112])[H:89])=[O:8])([C:10]([C:11]([C:12]([C:13]([N:14]([H:58])[H:59])([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])[H:88])[H:87]
Derived Operators
EVODEX.1-F527 - Elemental Balance
| O | -5 |
| C | -11 |
| N | -4 |
| H | -18 |
EVODEX.1-M499 - Mass Difference
-286.12784
EVODEX.1-E1346 - Reaction Operator E
[#7:14](-[#6@:8])(-[#6](=[#8])-[#6@](-[#6](-[#6](-[#6](-[#7](-[H])-[H])=[#8])(-[H])-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6@](-[#6](-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6@@](-[#7](-[H])-[H])(-[#6](-[#8]-[H])(-[H])-[H])-[H])-[H])-[H])-[H])-[H])-[H:84]>>[#7:14](-[#6@:8])(-[H:84])-[H]
EVODEX.1-C672 - Reaction Operator C
[H]-[#8]-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:15])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[H])-[#7](-[H])-[H]>>[H]-[#7:15]
EVODEX.1-N829 - Reaction Operator N
[H]-[#8]-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:15](-[#6@:9])-[H:87])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[H])-[#7](-[H])-[H]>>[H]-[#7:15](-[#6@:9])-[H:87]
Source Full Reactions
EVODEX.1-R6147
[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12]([C:13]([N:14]([H:58])[H:59])([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([N:15]([C:16](=[O:17])[C@:18]([C:19]([C:20]([C:21]([N:22]([H:68])[H:69])=[O:23])([H:70])[H:71])([H:72])[H:73])([N:24]([C:25](=[O:26])[C@:27]([C:28]([H:74])([H:75])[H:76])([N:29]([C:30](=[O:31])[C@@:32]([N:33]([H:77])[H:78])([C:34]([O:35][H:79])([H:80])[H:81])[H:82])[H:83])[H:84])[H:85])[H:86])[H:87])[H:88])[H:89])([C:36](=[O:37])[N:38]([C@:39]([C:40](=[O:41])[N:42]([C@@:43]([C:44]([C:45]([C:46]([N:47]([C:48](=[N:49][H:90])[N:50]([H:91])[H:92])[H:93])([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([C:51](=[O:52])[O:53][H:100])[H:101])[H:102])([C:54]([C:55]([H:103])([H:104])[H:105])([C:56]([H:106])([H:107])[H:108])[H:109])[H:110])[H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])([H:118])[H:119].[H][O:57][H:120]>>[C:16](=[O:17])([C@:18]([C:19]([C:20]([C:21]([N:22]([H:68])[H:69])=[O:23])([H:70])[H:71])([H:72])[H:73])([N:24]([C:25](=[O:26])[C@:27]([C:28]([H:74])([H:75])[H:76])([N:29]([C:30](=[O:31])[C@@:32]([N:33]([H:77])[H:78])([C:34]([O:35][H:79])([H:80])[H:81])[H:82])[H:83])[H:84])[H:85])[H:86])[O:57][H:120].[H][N:15]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:117])([H:118])[H:119])([H:115])[H:116])([H:113])[H:114])([C:36](=[O:37])[N:38]([C@:39]([C:40](=[O:41])[N:42]([C@@:43]([C:44]([C:45]([C:46]([N:47]([C:48](=[N:49][H:90])[N:50]([H:91])[H:92])[H:93])([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([C:51](=[O:52])[O:53][H:100])[H:101])[H:102])([C:54]([C:55]([H:103])([H:104])[H:105])([C:56]([H:106])([H:107])[H:108])[H:109])[H:110])[H:111])[H:112])[H:89])=[O:8])([C:10]([C:11]([C:12]([C:13]([N:14]([H:58])[H:59])([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])[H:88])[H:87]