SMIRKS
[H][N:1]([C:2]([C:3](=[O:4])[O:5][H:51])([H:52])[H:53])[H:54].[O:22]=[C:23]1:[C:24]([H:70]):[C:25]([H:71]):[N:26]([C@:27]2([H:72])[O:28][C@@:29]([C:30]([O:31][P:32](=[O:33])([O:34][H:73])[O:35][P:36](=[O:37])([O:38][H:74])[O:39][P:40](=[O:41])([O:42][H:75])[O:43][H:76])([H:77])[H:78])([H:79])[C@:44]([O:45][H:80])([H:81])[C@:46]2([O:47][H:82])[H:83]):[C:48](=[O:49]):[N:50]:1[H:84]>>[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)[N:1]([C:2]([C:3](=[O:4])[O:5][H:51])([H:52])[H:53])[H:54])C([H])([H])S[H].[H]O[P:36]([O:35][P:32]([O:31][C:30]([C@@:29]1([H:79])[O:28][C@:27]([N:26]2:[C:25]([H:71]):[C:24]([H:70]):[C:23](=[O:22]):[N:50]([H:84]):[C:48]:2=[O:49])([H:72])[C@@:46]([O:47][H:82])([H:83])[C@@:44]1([O:45][H:80])[H:81])([H:77])[H:78])(=[O:33])[O:34][H:73])(=[O:37])[O:38][H:74].[H][O:39][P:40](=[O:41])([O:42][H:75])[O:43][H:76]
Derived Operators
EVODEX.1-F207 - Elemental Balance
| O | 5 |
| C | 8 |
| S | 1 |
| N | 2 |
| H | 14 |
EVODEX.1-M279 - Mass Difference
250.06242
EVODEX.1-E912 - Reaction Operator E
[#7:1](-[#6:2])(-[H:56])-[H].([#8:40]-[#15:41](=[#8:42])(-[#8:43])-[#8:44]-[#15:45].[#8:50]-[#6@@:49](-[#6@@:34])(-[H:84])-[#6@:51](-[#6@:32])(-[#8:52])-[H:86])>>[#7:1](-[#6:2])(-[#6](-[#6@@](-[#7](-[#6](-[#6](-[#6](-[#6@](-[#7](-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])=[#8])-[H])(-[#6](-[#16]-[H])(-[H])-[H])-[H])=[#8])-[H:56].([#8](-[#15:41](-[#8:40])(=[#8:42])-[#8:43])-[H].[#8:52]-[#6@:51](-[#6@:32])(-[H:86])-[#6@@:49](-[#6@@:34])(-[#8:50])-[H:84]).[#8:44](-[#15:45])-[H]
EVODEX.1-C810 - Reaction Operator C
[H]-[#7:1].([#15:39]-[#8:42].[#6@:47]-[#6@:49])>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:1])-[#6](-[H])(-[H])-[#16]-[H].([H]-[#8]-[#15:39].[#6@@:49]-[#6@@:47]).[H]-[#8:42]
EVODEX.1-N1021 - Reaction Operator N
[H]-[#7:1](-[#6:2])-[H:57].([#8:38]-[#15:39](=[#8:40])(-[#8:41])-[#8:42]-[#15:43].[#8:48]-[#6@@:47](-[#6@@:32])(-[H:69])-[#6@:49](-[#6@:30])(-[#8:50])-[H:71])>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:1](-[#6:2])-[H:57])-[#6](-[H])(-[H])-[#16]-[H].([H]-[#8]-[#15:39](-[#8:38])(=[#8:40])-[#8:41].[#8:50]-[#6@:49](-[#6@:30])(-[H:71])-[#6@@:47](-[#6@@:32])(-[#8:48])-[H:69]).[H]-[#8:42]-[#15:43]
EVODEX.1-Em22 - Reaction Operator Em
[H]-[#7:47]-[#6:46].[#8:73]-[#15:74](=[#8:75])(-[#8:76])-[#8:77]-[#15:78]>>[#6]-[#6](=[#8])-[#7:47]-[#6:46].[H]-[#8]-[#15:74](-[#8:73])(=[#8:75])-[#8:76].[H]-[#8:77]-[#15:78]
EVODEX.1-Cm36 - Reaction Operator Cm
[H]-[#7:47].[#15:74]-[#8:77]>>[#6]-[#7:47].[#8]-[#15:74].[H]-[#8:77]
EVODEX.1-Nm22 - Reaction Operator Nm
[H]-[#7:47]-[#6:46].[#8:73]-[#15:74](=[#8:75])(-[#8:76])-[#8:77]-[#15:78]>>[#6]-[#6](=[#8])-[#7:47]-[#6:46].[H]-[#8]-[#15:74](-[#8:73])(=[#8:75])-[#8:76].[H]-[#8:77]-[#15:78]
Source Full Reactions
EVODEX.1-R7695
[H][N:1]([C:2]([C:3](=[O:4])[O:5][H:51])([H:52])[H:53])[H:54].[N:6]([C@@:7]([C:8]([C:9]([C:10](=[O:11])[N:12]([C@@:13]([C:14]([S:15][H:56])([H:57])[H:58])([C:16](=[O:17])[O:18][H:59])[H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([C:19](=[O:20])[O:21][H:66])[H:67])([H:68])[H:69].[O:22]=[C:23]1:[C:24]([H:70]):[C:25]([H:71]):[N:26]([C@:27]2([H:72])[O:28][C@@:29]([C:30]([O:31][P:32](=[O:33])([O:34][H:73])[O:35][P:36](=[O:37])([O:38][H:74])[O:39][P:40](=[O:41])([O:42][H:75])[O:43][H:76])([H:77])[H:78])([H:79])[C@:44]([O:45][H:80])([H:81])[C@:46]2([O:47][H:82])[H:83]):[C:48](=[O:49]):[N:50]:1[H:84]>>[N:1]([C:2]([C:3](=[O:4])[O:5][H:51])([H:52])[H:53])([C:16]([C@@:13]([N:12]([C:10]([C:9]([C:8]([C@:7]([N:6]([H:68])[H:69])([C:19](=[O:20])[O:21][H:66])[H:67])([H:64])[H:65])([H:62])[H:63])=[O:11])[H:61])([C:14]([S:15][H:56])([H:57])[H:58])[H:60])=[O:17])[H:54].[O:18]([P:36]([O:35][P:32]([O:31][C:30]([C@@:29]1([H:79])[O:28][C@:27]([N:26]2:[C:25]([H:71]):[C:24]([H:70]):[C:23](=[O:22]):[N:50]([H:84]):[C:48]:2=[O:49])([H:72])[C@@:46]([O:47][H:82])([H:83])[C@@:44]1([O:45][H:80])[H:81])([H:77])[H:78])(=[O:33])[O:34][H:73])(=[O:37])[O:38][H:74])[H:59].[H][O:39][P:40](=[O:41])([O:42][H:75])[O:43][H:76]