SMIRKS
[H]O[C:9]([C@@:2]([N:1]([H:73])[H:74])([C:3]([C:4]1:[C:5]([H:66]):[N:6]([H:67]):[C:7]([H:68]):[N:8]:1)([H:69])[H:70])[H:72])=[O:10]>>[H]OC(=O)[C@@]([H])(N([H])[C:9]([C@@:2]([N:1]([H:73])[H:74])([C:3]([C:4]1:[C:5]([H:66]):[N:6]([H:67]):[C:7]([H:68]):[N:8]:1)([H:69])[H:70])[H:72])=[O:10])C([H])([H])C1:C([H]):C([H]):C([H]):C([H]):C:1[H]
Derived Operators
EVODEX.1-F191 - Elemental Balance
| C | 9 |
| O | 1 |
| N | 1 |
| H | 9 |
EVODEX.1-M125 - Mass Difference
147.06847
EVODEX.1-E889 - Reaction Operator E
[#6:12]-[#6:13](=[#8:14])-[#8]-[H]>>[#6:12]-[#6:13](=[#8:14])-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H]
EVODEX.1-C705 - Reaction Operator C
[H]-[#8]-[#6:9]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:9])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H]
EVODEX.1-N870 - Reaction Operator N
[H]-[#8]-[#6:9](-[#6@@:2])=[#8:10]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:9](-[#6@@:2])=[#8:10])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[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-R7868
[H][N:12]([C@@:13]([C:14]([C:15]1:[C:16]([H:55]):[C:17]([H:56]):[C:18]([H:57]):[C:19]([H:58]):[C:20]:1[H:59])([H:60])[H:61])([C:21](=[O:22])[O:23][H:62])[H:63])[H:64].[N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:66]):[N:6]([H:67]):[C:7]([H:68]):[N:8]:1)([H:69])[H:70])([C:9](=[O:10])[O:11][H:71])[H:72])([H:73])[H:74].[N:24]([C:25]1:[N:26]:[C:27]([H:75]):[N:28]:[C:29]2:[C:30]:1:[N:31]:[C:32]([H:76]):[N:33]:2[C@:34]1([H:77])[O:35][C@@:36]([C:37]([O:38][P:39](=[O:40])([O:41][H:78])[O:42][P:43](=[O:44])([O:45][H:79])[O:46][P:47](=[O:48])([O:49][H:80])[O:50][H:81])([H:82])[H:83])([H:84])[C@:51]([O:52][H:85])([H:86])[C@:53]1([O:54][H:87])[H:88])([H:89])[H:90]>>[N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:66]):[N:6]([H:67]):[C:7]([H:68]):[N:8]:1)([H:69])[H:70])([C:9](=[O:10])[N:12]([C@@:13]([C:14]([C:15]1:[C:16]([H:55]):[C:17]([H:56]):[C:18]([H:57]):[C:19]([H:58]):[C:20]:1[H:59])([H:60])[H:61])([C:21](=[O:22])[O:23][H:62])[H:63])[H:64])[H:72])([H:73])[H:74].[O:11]([P:43]([O:42][P:39]([O:38][C:37]([C@@:36]1([H:84])[O:35][C@:34]([N:33]2:[C:29]3:[N:28]:[C:27]([H:75]):[N:26]:[C:25]([N:24]([H:89])[H:90]):[C:30]:3:[N:31]:[C:32]:2[H:76])([H:77])[C@@:53]([O:54][H:87])([H:88])[C@@:51]1([O:52][H:85])[H:86])([H:82])[H:83])(=[O:40])[O:41][H:78])(=[O:44])[O:45][H:79])[H:71].[H][O:46][P:47](=[O:48])([O:49][H:80])[O:50][H:81]