SMIRKS
[C:1]([C:2]([C:3]([H:48])([H:49])[H:50])([C:4]([C@:5]([N:6]([H:51])[H:52])([C:7](=[O:8])[O:9][H:53])[H:54])([H:55])[H:56])[H:57])([H:58])([H:59])[H:60].[H]OP(=O)(O[H])O[P:36]([O:35][P:32]([O:31][C:30]([C@@:29]1([H:77])[O:28][C@:27]([N:26]2:[C:22]3:[N:21]:[C:20]([H:68]):[N:19]:[C:18]([N:17]([H:82])[H:83]):[C:23]:3:[N:24]:[C:25]:2[H:69])([H:70])[C@@:46]([O:47][H:80])([H:81])[C@@:44]1([O:45][H:78])[H:79])([H:75])[H:76])(=[O:33])[O:34][H:71])(=[O:37])[O:38][H:72]>>[H]OC(=O)[C@@]([H])(N([H])[C:7]([C@:5]([C:4]([C:2]([C:1]([H:58])([H:59])[H:60])([C:3]([H:48])([H:49])[H:50])[H:57])([H:55])[H:56])([N:6]([H:51])[H:52])[H:54])=[O:8])C([H])([H])O[H].[O:9]([P:36]([O:35][P:32]([O:31][C:30]([C@@:29]1([H:77])[O:28][C@:27]([N:26]2:[C:22]3:[N:21]:[C:20]([H:68]):[N:19]:[C:18]([N:17]([H:82])[H:83]):[C:23]:3:[N:24]:[C:25]:2[H:69])([H:70])[C@@:46]([O:47][H:80])([H:81])[C@@:44]1([O:45][H:78])[H:79])([H:75])[H:76])(=[O:33])[O:34][H:71])(=[O:37])[O:38][H:72])[H:53]
Derived Operators
EVODEX.1-F454 - Elemental Balance
| P | -1 |
| O | -1 |
| C | 3 |
| N | 1 |
| H | 4 |
EVODEX.1-M437 - Mass Difference
7.0657200000000016
EVODEX.1-E1263 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8:44]-[H:107].([#8:70]-[#15:71](=[#8:72])(-[#8:73])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:80]-[#6@@:79](-[#6@@:64])(-[H:132])-[#6@:81](-[#6@:62])(-[#8:82])-[H:134])>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6](-[#6](-[#8]-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].([#8:44](-[#15:71](-[#8:70])(=[#8:72])-[#8:73])-[H:107].[#8:82]-[#6@:81](-[#6@:62])(-[H:134])-[#6@@:79](-[#6@@:64])(-[#8:80])-[H:132])
EVODEX.1-C828 - Reaction Operator C
[#6:7]-[#8:9].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:36]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7])-[#6](-[H])(-[H])-[#8]-[H].[#8:9]-[#15:36]
EVODEX.1-N1039 - Reaction Operator N
[#6:7](-[#6@:5])(=[#8:8])-[#8:9]-[H:53].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:36](-[#8:35])(=[#8:37])-[#8:38]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7](-[#6@:5])=[#8:8])-[#6](-[H])(-[H])-[#8]-[H].[#8:9](-[#15:36](-[#8:35])(=[#8:37])-[#8:38])-[H:53]
EVODEX.1-Em25 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
EVODEX.1-Nm25 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
Source Full Reactions
EVODEX.1-R7772
[C:1]([C:2]([C:3]([H:48])([H:49])[H:50])([C:4]([C@:5]([N:6]([H:51])[H:52])([C:7](=[O:8])[O:9][H:53])[H:54])([H:55])[H:56])[H:57])([H:58])([H:59])[H:60].[H][N:10]([C@@:11]([C:12]([O:13][H:61])([H:62])[H:63])([C:14](=[O:15])[O:16][H:64])[H:65])[H:66].[N:17]([C:18]1:[N:19]:[C:20]([H:68]):[N:21]:[C:22]2:[C:23]:1:[N:24]:[C:25]([H:69]):[N:26]:2[C@:27]1([H:70])[O:28][C@@:29]([C:30]([O:31][P:32](=[O:33])([O:34][H:71])[O:35][P:36](=[O:37])([O:38][H:72])[O:39][P:40](=[O:41])([O:42][H:73])[O:43][H:74])([H:75])[H:76])([H:77])[C@:44]([O:45][H:78])([H:79])[C@:46]1([O:47][H:80])[H:81])([H:82])[H:83]>>[C:1]([C:2]([C:3]([H:48])([H:49])[H:50])([C:4]([C@:5]([N:6]([H:51])[H:52])([C:7](=[O:8])[N:10]([C@@:11]([C:12]([O:13][H:61])([H:62])[H:63])([C:14](=[O:15])[O:16][H:64])[H:65])[H:66])[H:54])([H:55])[H:56])[H:57])([H:58])([H:59])[H:60].[H][O:39][P:40](=[O:41])([O:42][H:73])[O:43][H:74].[O:9]([P:36]([O:35][P:32]([O:31][C:30]([C@@:29]1([H:77])[O:28][C@:27]([N:26]2:[C:22]3:[N:21]:[C:20]([H:68]):[N:19]:[C:18]([N:17]([H:82])[H:83]):[C:23]:3:[N:24]:[C:25]:2[H:69])([H:70])[C@@:46]([O:47][H:80])([H:81])[C@@:44]1([O:45][H:78])[H:79])([H:75])[H:76])(=[O:33])[O:34][H:71])(=[O:37])[O:38][H:72])[H:53]