SMIRKS
[N:10]([C:11](=[O:12])[C:13]([C:14]([C@:15]([N:16]([H:62])[H:63])([C:17](=[O:18])[O:19][H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71].[H]OP(=O)(O[H])O[P:39]([O:38][P:35]([O:34][C:33]([C@@:32]1([H:81])[O:31][C@:30]([N:29]2:[C:25]3:[N:24]:[C:23]([H:72]):[N:22]:[C:21]([N:20]([H:86])[H:87]):[C:26]:3:[N:27]:[C:28]:2[H:73])([H:74])[C@@:49]([O:50][H:84])([H:85])[C@@:47]1([O:48][H:82])[H:83])([H:79])[H:80])(=[O:36])[O:37][H:75])(=[O:40])[O:41][H:76]>>[H]OC(=O)[C@@]([H])(N([H])[C:17]([C@:15]([C:14]([C:13]([C:11]([N:10]([H:70])[H:71])=[O:12])([H:68])[H:69])([H:66])[H:67])([N:16]([H:62])[H:63])[H:65])=[O:18])C([H])([H])C([H])([H])SC([H])([H])[H].[O:19]([P:39]([O:38][P:35]([O:34][C:33]([C@@:32]1([H:81])[O:31][C@:30]([N:29]2:[C:25]3:[N:24]:[C:23]([H:72]):[N:22]:[C:21]([N:20]([H:86])[H:87]):[C:26]:3:[N:27]:[C:28]:2[H:73])([H:74])[C@@:49]([O:50][H:84])([H:85])[C@@:47]1([O:48][H:82])[H:83])([H:79])[H:80])(=[O:36])[O:37][H:75])(=[O:40])[O:41][H:76])[H:64]
Derived Operators
EVODEX.1-F421 - Elemental Balance
| P | -1 |
| O | -2 |
| C | 5 |
| S | 1 |
| N | 1 |
| H | 8 |
EVODEX.1-M409 - Mass Difference
51.07424
EVODEX.1-E1230 - Reaction Operator E
[#6:17](-[#6@:15])(=[#8:18])-[#8:19]-[H:64].([#8:38]-[#15:39](=[#8:40])(-[#8:41])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:48]-[#6@@:47](-[#6@@:32])(-[H:83])-[#6@:49](-[#6@:30])(-[#8:50])-[H:85])>>[#6](-[#16]-[#6](-[#6](-[#6@](-[#7](-[#6:17](-[#6@:15])=[#8:18])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])(-[H])-[H].([#8:19](-[#15:39](-[#8:38])(=[#8:40])-[#8:41])-[H:64].[#8:50]-[#6@:49](-[#6@:30])(-[H:85])-[#6@@:47](-[#6@@:32])(-[#8:48])-[H:83])
EVODEX.1-C824 - Reaction Operator C
[#6:17]-[#8:19].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:39]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:17])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6](-[H])(-[H])-[H].[#8:19]-[#15:39]
EVODEX.1-N1035 - Reaction Operator N
[#6:17](-[#6@:15])(=[#8:18])-[#8:19]-[H:64].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:39](-[#8:38])(=[#8:40])-[#8:41]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:17](-[#6@:15])=[#8:18])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6](-[H])(-[H])-[H].[#8:19](-[#15:39](-[#8:38])(=[#8:40])-[#8:41])-[H:64]
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-R7871
[H][N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:59])([H:60])[H:61])([H:57])[H:58])([H:55])[H:56])([C:7](=[O:8])[O:9][H:53])[H:54])[H:51].[N:10]([C:11](=[O:12])[C:13]([C:14]([C@:15]([N:16]([H:62])[H:63])([C:17](=[O:18])[O:19][H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71].[N:20]([C:21]1:[N:22]:[C:23]([H:72]):[N:24]:[C:25]2:[C:26]:1:[N:27]:[C:28]([H:73]):[N:29]:2[C@:30]1([H:74])[O:31][C@@:32]([C:33]([O:34][P:35](=[O:36])([O:37][H:75])[O:38][P:39](=[O:40])([O:41][H:76])[O:42][P:43](=[O:44])([O:45][H:77])[O:46][H:78])([H:79])[H:80])([H:81])[C@:47]([O:48][H:82])([H:83])[C@:49]1([O:50][H:84])[H:85])([H:86])[H:87]>>[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:17]([C@:15]([C:14]([C:13]([C:11]([N:10]([H:70])[H:71])=[O:12])([H:68])[H:69])([H:66])[H:67])([N:16]([H:62])[H:63])[H:65])=[O:18])[H:51])([C:7](=[O:8])[O:9][H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])([H:60])[H:61].[O:19]([P:39]([O:38][P:35]([O:34][C:33]([C@@:32]1([H:81])[O:31][C@:30]([N:29]2:[C:25]3:[N:24]:[C:23]([H:72]):[N:22]:[C:21]([N:20]([H:86])[H:87]):[C:26]:3:[N:27]:[C:28]:2[H:73])([H:74])[C@@:49]([O:50][H:84])([H:85])[C@@:47]1([O:48][H:82])[H:83])([H:79])[H:80])(=[O:36])[O:37][H:75])(=[O:40])[O:41][H:76])[H:64].[H][O:42][P:43](=[O:44])([O:45][H:77])[O:46][H:78]