SMIRKS
[H]O[C:19]([C@@:10]([N:9]([H:87])[H:88])([C:11]([C:12]1:[C:13]([H:78]):[C:14]([H:79]):[C:15]([O:16][H:80]):[C:17]([H:81]):[C:18]:1[H:82])([H:83])[H:84])[H:86])=[O:20]>>[H]OC(=O)[C@@]([H])(N([H])[C:19]([C@@:10]([N:9]([H:87])[H:88])([C:11]([C:12]1:[C:13]([H:78]):[C:14]([H:79]):[C:15]([O:16][H:80]):[C:17]([H:81]):[C:18]:1[H:82])([H:83])[H:84])[H:86])=[O:20])[C@]([H])(O[H])C([H])([H])[H]
Derived Operators
EVODEX.1-F160 - Elemental Balance
| O | 2 |
| C | 4 |
| N | 1 |
| H | 7 |
EVODEX.1-M68 - Mass Difference
101.04771
EVODEX.1-E826 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8]-[H]>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6@@](-[#6](-[H])(-[H])-[H])(-[#8]-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H]
EVODEX.1-C820 - Reaction Operator C
[H]-[#8]-[#6:7]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])(-[H])-[H]
EVODEX.1-N1031 - Reaction Operator N
[H]-[#8]-[#6:7](-[#6@:5])=[#8:8]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7](-[#6@:5])=[#8:8])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])(-[H])-[H]
EVODEX.1-Em11 - Reaction Operator Em
[H]-[#8]-[#6:42](-[#6:40])=[#8:43]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]
EVODEX.1-Nm11 - Reaction Operator Nm
[H]-[#8]-[#6:42](-[#6:40])=[#8:43]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]
Source Full Reactions
EVODEX.1-R7821
[H][N:5]([C@@:4]([C@@:2]([C:1]([H:59])([H:60])[H:61])([O:3][H:53])[H:58])([C:6](=[O:7])[O:8][H:56])[H:57])[H:54].[N:22]([C:23]1:[N:24]:[C:25]([H:62]):[N:26]:[C:27]2:[C:28]:1:[N:29]:[C:30]([H:63]):[N:31]:2[C@:32]1([H:64])[O:33][C@@:34]([C:35]([O:36][P:37](=[O:38])([O:39][H:65])[O:40][P:41](=[O:42])([O:43][H:66])[O:44][P:45](=[O:46])([O:47][H:67])[O:48][H:68])([H:69])[H:70])([H:71])[C@:49]([O:50][H:72])([H:73])[C@:51]1([O:52][H:74])[H:75])([H:76])[H:77].[N:9]([C@@:10]([C:11]([C:12]1:[C:13]([H:78]):[C:14]([H:79]):[C:15]([O:16][H:80]):[C:17]([H:81]):[C:18]:1[H:82])([H:83])[H:84])([C:19](=[O:20])[O:21][H:85])[H:86])([H:87])[H:88]>>[C:1]([C@@:2]([O:3][H:53])([C@:4]([N:5]([C:19]([C@@:10]([N:9]([H:87])[H:88])([C:11]([C:12]1:[C:13]([H:78]):[C:14]([H:79]):[C:15]([O:16][H:80]):[C:17]([H:81]):[C:18]:1[H:82])([H:83])[H:84])[H:86])=[O:20])[H:54])([C:6](=[O:7])[O:8][H:56])[H:57])[H:58])([H:59])([H:60])[H:61].[H][O:44][P:41]([O:40][P:37]([O:36][C:35]([C@@:34]1([H:71])[O:33][C@:32]([N:31]2:[C:27]3:[N:26]:[C:25]([H:62]):[N:24]:[C:23]([N:22]([H:76])[H:77]):[C:28]:3:[N:29]:[C:30]:2[H:63])([H:64])[C@@:51]([O:52][H:74])([H:75])[C@@:49]1([O:50][H:72])[H:73])([H:69])[H:70])(=[O:38])[O:39][H:65])(=[O:42])[O:43][H:66].[O:21]([P:45](=[O:46])([O:47][H:67])[O:48][H:68])[H:85]