SMIRKS
[H]O[C:21]([C@@:10]([N:9]([H:90])[H:91])([C:11]([C:12]1:[C:13]([H:80]):[N:14]([H:81]):[C:15]2:[C:16]([H:82]):[C:17]([H:83]):[C:18]([H:84]):[C:19]([H:85]):[C:20]:1:2)([H:86])[H:87])[H:89])=[O:22]>>[H]OC(=O)[C@@]([H])(N([H])[C:21]([C@@:10]([N:9]([H:90])[H:91])([C:11]([C:12]1:[C:13]([H:80]):[N:14]([H:81]):[C:15]2:[C:16]([H:82]):[C:17]([H:83]):[C:18]([H:84]):[C:19]([H:85]):[C:20]:1:2)([H:86])[H:87])[H:89])=[O:22])[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-R7813
[H][N:5]([C@@:4]([C@@:2]([C:1]([H:61])([H:62])[H:63])([O:3][H:55])[H:60])([C:6](=[O:7])[O:8][H:58])[H:59])[H:56].[N:24]([C:25]1:[N:26]:[C:27]([H:64]):[N:28]:[C:29]2:[C:30]:1:[N:31]:[C:32]([H:65]):[N:33]:2[C@:34]1([H:66])[O:35][C@@:36]([C:37]([O:38][P:39](=[O:40])([O:41][H:67])[O:42][P:43](=[O:44])([O:45][H:68])[O:46][P:47](=[O:48])([O:49][H:69])[O:50][H:70])([H:71])[H:72])([H:73])[C@:51]([O:52][H:74])([H:75])[C@:53]1([O:54][H:76])[H:77])([H:78])[H:79].[N:9]([C@@:10]([C:11]([C:12]1:[C:13]([H:80]):[N:14]([H:81]):[C:15]2:[C:16]([H:82]):[C:17]([H:83]):[C:18]([H:84]):[C:19]([H:85]):[C:20]:1:2)([H:86])[H:87])([C:21](=[O:22])[O:23][H:88])[H:89])([H:90])[H:91]>>[C:1]([C@@:2]([O:3][H:55])([C@:4]([N:5]([C:21]([C@@:10]([N:9]([H:90])[H:91])([C:11]([C:12]1:[C:13]([H:80]):[N:14]([H:81]):[C:15]2:[C:16]([H:82]):[C:17]([H:83]):[C:18]([H:84]):[C:19]([H:85]):[C:20]:1:2)([H:86])[H:87])[H:89])=[O:22])[H:56])([C:6](=[O:7])[O:8][H:58])[H:59])[H:60])([H:61])([H:62])[H:63].[O:23]([P:43]([O:42][P:39]([O:38][C:37]([C@@:36]1([H:73])[O:35][C@:34]([N:33]2:[C:29]3:[N:28]:[C:27]([H:64]):[N:26]:[C:25]([N:24]([H:78])[H:79]):[C:30]:3:[N:31]:[C:32]:2[H:65])([H:66])[C@@:53]([O:54][H:76])([H:77])[C@@:51]1([O:52][H:74])[H:75])([H:71])[H:72])(=[O:40])[O:41][H:67])(=[O:44])[O:45][H:68])[H:88].[H][O:46][P:47](=[O:48])([O:49][H:69])[O:50][H:70]