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:108])([H:109])[H:110])([H:106])[H:107])([H:104])[H:105])([C:36](=[O:37])[N:38]([C@@:39]([C:40]([C:41]([C:42]([H:86])([H:87])[H:88])([C:43]([H:89])([H:90])[H:91])[H:92])([H:93])[H:94])([C:44](=[O:45])[N:46]([C@@:47]([C:48]([O:49][H:95])([H:96])[H:97])([C:50](=[O:51])[O:52][H:98])[H:99])[H:100])[H:101])[H:102])[H:103])[H:85])=[O:8])([C:10]([C:11]([C:12]([C:13]([N:14]([H:54])[H:55])([H:56])[H:57])([H:58])[H:59])([H:60])[H:61])([H:62])[H:63])[H:84])[H:83])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:108])([H:109])[H:110])([H:106])[H:107])([H:104])[H:105])([C:36](=[O:37])[N:38]([C@@:39]([C:40]([C:41]([C:42]([H:86])([H:87])[H:88])([C:43]([H:89])([H:90])[H:91])[H:92])([H:93])[H:94])([C:44](=[O:45])[N:46]([C@@:47]([C:48]([O:49][H:95])([H:96])[H:97])([C:50](=[O:51])[O:52][H:98])[H:99])[H:100])[H:101])[H:102])[H:103])[H:85])=[O:8])([C:10]([C:11]([C:12]([C:13]([N:14]([H:54])[H:55])([H:56])[H:57])([H:58])[H:59])([H:60])[H:61])([H:62])[H:63])[H:84])[H:83]
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-R6143
[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:54])[H:55])([H:56])[H:57])([H:58])[H:59])([H:60])[H:61])([H:62])[H:63])([N:15]([C:16](=[O:17])[C@:18]([C:19]([C:20]([C:21]([N:22]([H:64])[H:65])=[O:23])([H:66])[H:67])([H:68])[H:69])([N:24]([C:25](=[O:26])[C@:27]([C:28]([H:70])([H:71])[H:72])([N:29]([C:30](=[O:31])[C@@:32]([N:33]([H:73])[H:74])([C:34]([O:35][H:75])([H:76])[H:77])[H:78])[H:79])[H:80])[H:81])[H:82])[H:83])[H:84])[H:85])([C:36](=[O:37])[N:38]([C@@:39]([C:40]([C:41]([C:42]([H:86])([H:87])[H:88])([C:43]([H:89])([H:90])[H:91])[H:92])([H:93])[H:94])([C:44](=[O:45])[N:46]([C@@:47]([C:48]([O:49][H:95])([H:96])[H:97])([C:50](=[O:51])[O:52][H:98])[H:99])[H:100])[H:101])[H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([H:108])([H:109])[H:110].[H][O:53][H:111]>>[C:16](=[O:17])([C@:18]([C:19]([C:20]([C:21]([N:22]([H:64])[H:65])=[O:23])([H:66])[H:67])([H:68])[H:69])([N:24]([C:25](=[O:26])[C@:27]([C:28]([H:70])([H:71])[H:72])([N:29]([C:30](=[O:31])[C@@:32]([N:33]([H:73])[H:74])([C:34]([O:35][H:75])([H:76])[H:77])[H:78])[H:79])[H:80])[H:81])[H:82])[O:53][H:111].[H][N:15]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:108])([H:109])[H:110])([H:106])[H:107])([H:104])[H:105])([C:36](=[O:37])[N:38]([C@@:39]([C:40]([C:41]([C:42]([H:86])([H:87])[H:88])([C:43]([H:89])([H:90])[H:91])[H:92])([H:93])[H:94])([C:44](=[O:45])[N:46]([C@@:47]([C:48]([O:49][H:95])([H:96])[H:97])([C:50](=[O:51])[O:52][H:98])[H:99])[H:100])[H:101])[H:102])[H:103])[H:85])=[O:8])([C:10]([C:11]([C:12]([C:13]([N:14]([H:54])[H:55])([H:56])[H:57])([H:58])[H:59])([H:60])[H:61])([H:62])[H:63])[H:84])[H:83]