SMIRKS
[C:1]([C:2]([C@:3]([N:4]([C:5](=[O:6])[C:7]([C:8]([C@:9]([N:10]([H:53])[H:54])([C:11](=[O:12])[O:13][H:55])[H:56])([H:57])[H:58])([H:59])[H:60])[H:61])([C:14](=[O:15])[O:16][H:62])[H:63])([H:64])[H:65])([H:66])([H:67])[H:68].[H]OP(=O)(O[H])O[P:41]([O:40][P:37]([O:36][C:35]([C@@:34]1([H:83])[O:33][C@:32]([N:31]2:[C:27]3:[N:26]:[C:25]([H:74]):[N:24]:[C:23]([N:22]([H:88])[H:89]):[C:28]:3:[N:29]:[C:30]:2[H:75])([H:76])[C@@:51]([O:52][H:86])([H:87])[C@@:49]1([O:50][H:84])[H:85])([H:81])[H:82])(=[O:38])[O:39][H:77])(=[O:42])[O:43][H:78]>>[H]OC(=O)C([H])([H])N([H])[C:14]([C@:3]([C:2]([C:1]([H:66])([H:67])[H:68])([H:64])[H:65])([N:4]([C:5](=[O:6])[C:7]([C:8]([C@:9]([N:10]([H:53])[H:54])([C:11](=[O:12])[O:13][H:55])[H:56])([H:57])[H:58])([H:59])[H:60])[H:61])[H:63])=[O:15].[O:16]([P:41]([O:40][P:37]([O:36][C:35]([C@@:34]1([H:83])[O:33][C@:32]([N:31]2:[C:27]3:[N:26]:[C:25]([H:74]):[N:24]:[C:23]([N:22]([H:88])[H:89]):[C:28]:3:[N:29]:[C:30]:2[H:75])([H:76])[C@@:51]([O:52][H:86])([H:87])[C@@:49]1([O:50][H:84])[H:85])([H:81])[H:82])(=[O:38])[O:39][H:77])(=[O:42])[O:43][H:78])[H:62]
Derived Operators
EVODEX.1-F560 - Elemental Balance
| P | -1 |
| O | -2 |
| C | 2 |
| N | 1 |
| H | 2 |
EVODEX.1-M528 - Mass Difference
-22.94484
EVODEX.1-E1383 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8:44]-[H:105].([#8:68]-[#15:69](=[#8:70])(-[#8:71])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:78]-[#6@@:77](-[#6@@:62])(-[H:128])-[#6@:79](-[#6@:60])(-[#8:80])-[H:130])>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])-[H].([#8:44](-[#15:69](-[#8:68])(=[#8:70])-[#8:71])-[H:105].[#8:80]-[#6@:79](-[#6@:60])(-[H:130])-[#6@@:77](-[#6@@:62])(-[#8:78])-[H:128])
EVODEX.1-C814 - Reaction Operator C
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:36].[#6:14]-[#8:16]>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6:14].[#8:16]-[#15:36]
EVODEX.1-N1025 - Reaction Operator N
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:36](-[#8:35])(=[#8:37])-[#8:38].[#6:14](-[#6@@:7])(=[#8:15])-[#8:16]-[H:74]>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6:14](-[#6@@:7])=[#8:15].[#8:16](-[#15:36](-[#8:35])(=[#8:37])-[#8:38])-[H:74]
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-R7700
[C:1]([C:2]([C@:3]([N:4]([C:5](=[O:6])[C:7]([C:8]([C@:9]([N:10]([H:53])[H:54])([C:11](=[O:12])[O:13][H:55])[H:56])([H:57])[H:58])([H:59])[H:60])[H:61])([C:14](=[O:15])[O:16][H:62])[H:63])([H:64])[H:65])([H:66])([H:67])[H:68].[H][N:17]([C:18]([C:19](=[O:20])[O:21][H:69])([H:70])[H:71])[H:72].[N:22]([C:23]1:[N:24]:[C:25]([H:74]):[N:26]:[C:27]2:[C:28]:1:[N:29]:[C:30]([H:75]):[N:31]:2[C@:32]1([H:76])[O:33][C@@:34]([C:35]([O:36][P:37](=[O:38])([O:39][H:77])[O:40][P:41](=[O:42])([O:43][H:78])[O:44][P:45](=[O:46])([O:47][H:79])[O:48][H:80])([H:81])[H:82])([H:83])[C@:49]([O:50][H:84])([H:85])[C@:51]1([O:52][H:86])[H:87])([H:88])[H:89]>>[C:1]([C:2]([C@:3]([N:4]([C:5](=[O:6])[C:7]([C:8]([C@:9]([N:10]([H:53])[H:54])([C:11](=[O:12])[O:13][H:55])[H:56])([H:57])[H:58])([H:59])[H:60])[H:61])([C:14](=[O:15])[N:17]([C:18]([C:19](=[O:20])[O:21][H:69])([H:70])[H:71])[H:72])[H:63])([H:64])[H:65])([H:66])([H:67])[H:68].[O:16]([P:41]([O:40][P:37]([O:36][C:35]([C@@:34]1([H:83])[O:33][C@:32]([N:31]2:[C:27]3:[N:26]:[C:25]([H:74]):[N:24]:[C:23]([N:22]([H:88])[H:89]):[C:28]:3:[N:29]:[C:30]:2[H:75])([H:76])[C@@:51]([O:52][H:86])([H:87])[C@@:49]1([O:50][H:84])[H:85])([H:81])[H:82])(=[O:38])[O:39][H:77])(=[O:42])[O:43][H:78])[H:62].[H][O:44][P:45](=[O:46])([O:47][H:79])[O:48][H:80]