SMIRKS
[H]O[C:5]([C:3]([C:2]([N:1]([H:72])[H:73])([H:70])[H:71])([N:4]([H:66])[H:67])[H:69])=[O:6]>>[H]OC(=O)[C@@]([H])(N([H])[C:5]([C:3]([C:2]([N:1]([H:72])[H:73])([H:70])[H:71])([N:4]([H:66])[H:67])[H:69])=[O:6])C([H])([H])C1:C([H]):N:C([H]):N:1[H]
Derived Operators
EVODEX.1-F32 - Elemental Balance
| O | 1 |
| C | 6 |
| N | 3 |
| H | 7 |
EVODEX.1-M97 - Mass Difference
137.05901
EVODEX.1-E478 - Reaction Operator E
[#6:8](-[#6@:6])(=[#8:9])-[#8]-[H]>>[#6:8](-[#6@:6])(=[#8:9])-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#7](-[H]):[#6](-[H]):[#7]:1)(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H]
EVODEX.1-C794 - Reaction Operator C
[H]-[#8]-[#6:22]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:22])-[#6](-[H])(-[H])-[#6]1:[#7]:[#6](-[H]):[#7](-[H]):[#6]:1-[H]
EVODEX.1-N1005 - Reaction Operator N
[H]-[#8]-[#6:22](-[#6@@:13])=[#8:23]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:22](-[#6@@:13])=[#8:23])-[#6](-[H])(-[H])-[#6]1:[#7]:[#6](-[H]):[#7](-[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-R7571
[N:19]([C:20]1:[N:21]:[C:22]([H:50]):[N:23]:[C:24]2:[C:25]:1:[N:26]:[C:27]([H:51]):[N:28]:2[C@:29]1([H:52])[O:30][C@@:31]([C:32]([O:33][P:34](=[O:35])([O:36][H:53])[O:37][P:38](=[O:39])([O:40][H:54])[O:41][P:42](=[O:43])([O:44][H:55])[O:45][H:56])([H:57])[H:58])([H:59])[C@:46]([O:47][H:60])([H:61])[C@:48]1([O:49][H:62])[H:63])([H:64])[H:65].[N:1]([C:2]([C:3]([N:4]([H:66])[H:67])([C:5](=[O:6])[O:7][H:68])[H:69])([H:70])[H:71])([H:72])[H:73].[H][N:8]([C@@:9]([C:10]([C:11]1:[C:12]([H:74]):[N:13]:[C:14]([H:75]):[N:15]:1[H:76])([H:77])[H:78])([C:16](=[O:17])[O:18][H:79])[H:80])[H:81]>>[N:1]([C:2]([C:3]([N:4]([H:66])[H:67])([C:5](=[O:6])[N:8]([C@@:9]([C:10]([C:11]1:[C:12]([H:74]):[N:13]:[C:14]([H:75]):[N:15]:1[H:76])([H:77])[H:78])([C:16](=[O:17])[O:18][H:79])[H:80])[H:81])[H:69])([H:70])[H:71])([H:72])[H:73].[H][O:37][P:38](=[O:39])([O:40][H:54])[O:41][P:42](=[O:43])([O:44][H:55])[O:45][H:56].[O:7]([P:34]([O:33][C:32]([C@@:31]1([H:59])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:50]):[N:21]:[C:20]([N:19]([H:64])[H:65]):[C:25]:3:[N:26]:[C:27]:2[H:51])([H:52])[C@@:48]([O:49][H:62])([H:63])[C@@:46]1([O:47][H:60])[H:61])([H:57])[H:58])(=[O:35])[O:36][H:53])[H:68]