SMIRKS
[H]O[C:21]([C@@:10]([N:9]([H:90])[H:91])([C:11]([N:12]([C:13](=[O:14])[C@:15]1([H:82])[O:16][C@:17]1([C:18](=[O:19])[O:20][H:83])[H:84])[H:85])([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]([N:12]([C:13](=[O:14])[C@:15]1([H:82])[O:16][C@:17]1([C:18](=[O:19])[O:20][H:83])[H:84])[H:85])([H:86])[H:87])[H:89])=[O:22])C([H])(C([H])([H])[H])C([H])([H])[H]
Derived Operators
EVODEX.1-F152 - Elemental Balance
| O | 1 |
| C | 5 |
| N | 1 |
| H | 9 |
EVODEX.1-M252 - Mass Difference
99.06847
EVODEX.1-E815 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8]-[H]>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H]
EVODEX.1-C822 - Reaction Operator C
[H]-[#8]-[#6:42]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:42])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]
EVODEX.1-N1033 - Reaction Operator N
[H]-[#8]-[#6:42](-[#6@:40])=[#8:43]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:42](-[#6@:40])=[#8:43])-[#6](-[H])(-[#6](-[H])(-[H])-[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-R7744
[H][N:5]([C@@:4]([C:2]([C:1]([H:63])([H:64])[H:65])([C:3]([H:55])([H:56])[H:57])[H:62])([C:6](=[O:7])[O:8][H:60])[H:61])[H:58].[N:24]([C:25]1:[N:26]:[C:27]([H:66]):[N:28]:[C:29]2:[C:30]:1:[N:31]:[C:32]([H:67]):[N:33]:2[C@:34]1([H:68])[O:35][C@@:36]([C:37]([O:38][P:39](=[O:40])([O:41][H:69])[O:42][P:43](=[O:44])([O:45][H:70])[O:46][P:47](=[O:48])([O:49][H:71])[O:50][H:72])([H:73])[H:74])([H:75])[C@:51]([O:52][H:76])([H:77])[C@:53]1([O:54][H:78])[H:79])([H:80])[H:81].[N:9]([C@@:10]([C:11]([N:12]([C:13](=[O:14])[C@:15]1([H:82])[O:16][C@:17]1([C:18](=[O:19])[O:20][H:83])[H:84])[H:85])([H:86])[H:87])([C:21](=[O:22])[O:23][H:88])[H:89])([H:90])[H:91]>>[C:1]([C:2]([C:3]([H:55])([H:56])[H:57])([C@:4]([N:5]([C:21]([C@@:10]([N:9]([H:90])[H:91])([C:11]([N:12]([C:13](=[O:14])[C@:15]1([H:82])[O:16][C@:17]1([C:18](=[O:19])[O:20][H:83])[H:84])[H:85])([H:86])[H:87])[H:89])=[O:22])[H:58])([C:6](=[O:7])[O:8][H:60])[H:61])[H:62])([H:63])([H:64])[H:65].[O:23]([P:43]([O:42][P:39]([O:38][C:37]([C@@:36]1([H:75])[O:35][C@:34]([N:33]2:[C:29]3:[N:28]:[C:27]([H:66]):[N:26]:[C:25]([N:24]([H:80])[H:81]):[C:30]:3:[N:31]:[C:32]:2[H:67])([H:68])[C@@:53]([O:54][H:78])([H:79])[C@@:51]1([O:52][H:76])[H:77])([H:73])[H:74])(=[O:40])[O:41][H:69])(=[O:44])[O:45][H:70])[H:88].[H][O:46][P:47](=[O:48])([O:49][H:71])[O:50][H:72]