SMIRKS
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)[N:3]([C@@:2]([C:1]([H:85])([H:86])[H:87])([C:13](=[O:14])[N:15]1[C:16]([H:54])([H:55])[C:17]([H:56])([H:57])[C:18]([H:58])([H:59])[C@:19]1([C:20](=[O:21])[N:22]([C@@:23]([C:24]([C:25]1:[C:26]([H:60]):[C:27]([H:61]):[C:28]([O:29][H:62]):[C:30]([H:63]):[C:31]:1[H:64])([H:65])[H:66])([C:32](=[O:33])[N:34]([C@@:35]([C:36]([C:37]([C:38]([C:39]([N:40]([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])([H:75])[H:76])([C:41]([N:42]([H:77])[H:78])=[O:43])[H:79])[H:80])[H:81])[H:82])[H:83])[H:84])[H:53])N([H])[H]>>[H][N:3]([C@@:2]([C:1]([H:85])([H:86])[H:87])([C:13](=[O:14])[N:15]1[C:16]([H:54])([H:55])[C:17]([H:56])([H:57])[C:18]([H:58])([H:59])[C@:19]1([C:20](=[O:21])[N:22]([C@@:23]([C:24]([C:25]1:[C:26]([H:60]):[C:27]([H:61]):[C:28]([O:29][H:62]):[C:30]([H:63]):[C:31]:1[H:64])([H:65])[H:66])([C:32](=[O:33])[N:34]([C@@:35]([C:36]([C:37]([C:38]([C:39]([N:40]([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])([H:75])[H:76])([C:41]([N:42]([H:77])[H:78])=[O:43])[H:79])[H:80])[H:81])[H:82])[H:83])[H:84])[H:53]
Derived Operators
EVODEX.1-F221 - Elemental Balance
| O | -3 |
| C | -5 |
| N | -1 |
| H | -7 |
EVODEX.1-M73 - Mass Difference
-129.04261
EVODEX.1-E933 - Reaction Operator E
[#7:7](-[#6@:6])(-[#6](=[#8])-[#6@@](-[#7](-[H])-[H])(-[#6](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])(-[H])-[H])-[H])-[H:28]>>[#7:7](-[#6@:6])(-[H:28])-[H]
EVODEX.1-C578 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:10])-[#7](-[H])-[H]>>[H]-[#7:10]
EVODEX.1-N734 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:10](-[#6:11])-[H:65])-[#7](-[H])-[H]>>[H]-[#7:10](-[#6:11])-[H:65]
Source Full Reactions
EVODEX.1-R5513
[C:1]([C@:2]([N:3]([C:4](=[O:5])[C@@:6]([N:7]([H:45])[H:46])([C:8]([C:9]([C:10](=[O:11])[O:12][H:47])([H:48])[H:49])([H:50])[H:51])[H:52])[H:53])([C:13](=[O:14])[N:15]1[C:16]([H:54])([H:55])[C:17]([H:56])([H:57])[C:18]([H:58])([H:59])[C@:19]1([C:20](=[O:21])[N:22]([C@@:23]([C:24]([C:25]1:[C:26]([H:60]):[C:27]([H:61]):[C:28]([O:29][H:62]):[C:30]([H:63]):[C:31]:1[H:64])([H:65])[H:66])([C:32](=[O:33])[N:34]([C@@:35]([C:36]([C:37]([C:38]([C:39]([N:40]([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])([H:75])[H:76])([C:41]([N:42]([H:77])[H:78])=[O:43])[H:79])[H:80])[H:81])[H:82])[H:83])[H:84])([H:85])([H:86])[H:87].[H][O:44][H:88]>>[C:4](=[O:5])([C@@:6]([N:7]([H:45])[H:46])([C:8]([C:9]([C:10](=[O:11])[O:12][H:47])([H:48])[H:49])([H:50])[H:51])[H:52])[O:44][H:88].[H][N:3]([C@@:2]([C:1]([H:85])([H:86])[H:87])([C:13](=[O:14])[N:15]1[C:16]([H:54])([H:55])[C:17]([H:56])([H:57])[C:18]([H:58])([H:59])[C@:19]1([C:20](=[O:21])[N:22]([C@@:23]([C:24]([C:25]1:[C:26]([H:60]):[C:27]([H:61]):[C:28]([O:29][H:62]):[C:30]([H:63]):[C:31]:1[H:64])([H:65])[H:66])([C:32](=[O:33])[N:34]([C@@:35]([C:36]([C:37]([C:38]([C:39]([N:40]([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])([H:75])[H:76])([C:41]([N:42]([H:77])[H:78])=[O:43])[H:79])[H:80])[H:81])[H:82])[H:83])[H:84])[H:53]