SMIRKS
[H]O[C:20]([C@@:11]([N:10]([H:76])[H:77])([C:12]([C:13]1:[C:14]([H:67]):[C:15]([H:68]):[C:16]([O:17][H:69]):[C:18]([H:70]):[C:19]:1[H:71])([H:72])[H:73])[H:75])=[O:21]>>[H]OC(=O)[C@@]([H])(N([H])[C:20]([C@@:11]([N:10]([H:76])[H:77])([C:12]([C:13]1:[C:14]([H:67]):[C:15]([H:68]):[C:16]([O:17][H:69]):[C:18]([H:70]):[C:19]:1[H:71])([H:72])[H:73])[H:75])=[O:21])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
Derived Operators
EVODEX.1-F162 - Elemental Balance
| O | 1 |
| C | 6 |
| N | 1 |
| H | 11 |
EVODEX.1-M119 - Mass Difference
113.08413
EVODEX.1-E828 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8]-[H]>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6@](-[#6](-[#6](-[H])(-[H])-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H]
EVODEX.1-C834 - 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])-[#6](-[H])(-[H])-[H]
EVODEX.1-N1045 - 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])-[#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-R7818
[H][N:6]([C@@:5]([C@:3]([C:2]([C:1]([H:64])([H:65])[H:66])([H:62])[H:63])([C:4]([H:54])([H:55])[H:56])[H:61])([C:7](=[O:8])[O:9][H:59])[H:60])[H:57].[N:10]([C@@:11]([C:12]([C:13]1:[C:14]([H:67]):[C:15]([H:68]):[C:16]([O:17][H:69]):[C:18]([H:70]):[C:19]:1[H:71])([H:72])[H:73])([C:20](=[O:21])[O:22][H:74])[H:75])([H:76])[H:77].[N:23]([C:24]1:[N:25]:[C:26]([H:78]):[N:27]:[C:28]2:[C:29]:1:[N:30]:[C:31]([H:79]):[N:32]:2[C@:33]1([H:80])[O:34][C@@:35]([C:36]([O:37][P:38](=[O:39])([O:40][H:81])[O:41][P:42](=[O:43])([O:44][H:82])[O:45][P:46](=[O:47])([O:48][H:83])[O:49][H:84])([H:85])[H:86])([H:87])[C@:50]([O:51][H:88])([H:89])[C@:52]1([O:53][H:90])[H:91])([H:92])[H:93]>>[C:1]([C:2]([C@:3]([C:4]([H:54])([H:55])[H:56])([C@:5]([N:6]([C:20]([C@@:11]([N:10]([H:76])[H:77])([C:12]([C:13]1:[C:14]([H:67]):[C:15]([H:68]):[C:16]([O:17][H:69]):[C:18]([H:70]):[C:19]:1[H:71])([H:72])[H:73])[H:75])=[O:21])[H:57])([C:7](=[O:8])[O:9][H:59])[H:60])[H:61])([H:62])[H:63])([H:64])([H:65])[H:66].[O:22]([P:42]([O:41][P:38]([O:37][C:36]([C@@:35]1([H:87])[O:34][C@:33]([N:32]2:[C:28]3:[N:27]:[C:26]([H:78]):[N:25]:[C:24]([N:23]([H:92])[H:93]):[C:29]:3:[N:30]:[C:31]:2[H:79])([H:80])[C@@:52]([O:53][H:90])([H:91])[C@@:50]1([O:51][H:88])[H:89])([H:85])[H:86])(=[O:39])[O:40][H:81])(=[O:43])[O:44][H:82])[H:74].[H][O:45][P:46](=[O:47])([O:48][H:83])[O:49][H:84]