SMIRKS
[H][N:1]([C:2]([C:3](=[O:4])[O:5][H:54])([H:55])[H:56])[H:57].[N:22]([C:23]1:[N:24]:[C:25]2:[C:26](:[N:27]:[C:28]([H:59]):[N:29]:2[C@:30]2([H:60])[O:31][C@@:32]([C:33]([O:34][P:35](=[O:36])([O:37][H:61])[O:38][P:39](=[O:40])([O:41][H:62])[O:42][P:43](=[O:44])([O:45][H:63])[O:46][H:64])([H:65])[H:66])([H:67])[C@:47]([O:48][H:68])([H:69])[C@:49]2([O:50][H:70])[H:71]):[C:51](=[O:52]):[N:53]:1[H:72])([H:73])[H:74]>>[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:54])([H:55])[H:56])[H:57])C([H])([H])S[H].[H]O[P:39]([O:38][P:35]([O:34][C:33]([C@@:32]1([H:67])[O:31][C@:30]([N:29]2:[C:25]3:[N:24]:[C:23]([N:22]([H:73])[H:74]):[N:53]([H:72]):[C:51](=[O:52]):[C:26]:3:[N:27]:[C:28]:2[H:59])([H:60])[C@@:49]([O:50][H:70])([H:71])[C@@:47]1([O:48][H:68])[H:69])([H:65])[H:66])(=[O:36])[O:37][H:61])(=[O:40])[O:41][H:62].[H][O:42][P:43](=[O:44])([O:45][H:63])[O:46][H:64]
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-R7702
[H][N:1]([C:2]([C:3](=[O:4])[O:5][H:54])([H:55])[H:56])[H:57].[N:22]([C:23]1:[N:24]:[C:25]2:[C:26](:[N:27]:[C:28]([H:59]):[N:29]:2[C@:30]2([H:60])[O:31][C@@:32]([C:33]([O:34][P:35](=[O:36])([O:37][H:61])[O:38][P:39](=[O:40])([O:41][H:62])[O:42][P:43](=[O:44])([O:45][H:63])[O:46][H:64])([H:65])[H:66])([H:67])[C@:47]([O:48][H:68])([H:69])[C@:49]2([O:50][H:70])[H:71]):[C:51](=[O:52]):[N:53]:1[H:72])([H:73])[H:74].[N:6]([C@@:7]([C:8]([C:9]([C:10](=[O:11])[N:12]([C@@:13]([C:14]([S:15][H:75])([H:76])[H:77])([C:16](=[O:17])[O:18][H:78])[H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([C:19](=[O:20])[O:21][H:85])[H:86])([H:87])[H:88]>>[N:1]([C:2]([C:3](=[O:4])[O:5][H:54])([H:55])[H:56])([C:16]([C@@:13]([N:12]([C:10]([C:9]([C:8]([C@:7]([N:6]([H:87])[H:88])([C:19](=[O:20])[O:21][H:85])[H:86])([H:83])[H:84])([H:81])[H:82])=[O:11])[H:80])([C:14]([S:15][H:75])([H:76])[H:77])[H:79])=[O:17])[H:57].[O:18]([P:39]([O:38][P:35]([O:34][C:33]([C@@:32]1([H:67])[O:31][C@:30]([N:29]2:[C:25]3:[N:24]:[C:23]([N:22]([H:73])[H:74]):[N:53]([H:72]):[C:51](=[O:52]):[C:26]:3:[N:27]:[C:28]:2[H:59])([H:60])[C@@:49]([O:50][H:70])([H:71])[C@@:47]1([O:48][H:68])[H:69])([H:65])[H:66])(=[O:36])[O:37][H:61])(=[O:40])[O:41][H:62])[H:78].[H][O:42][P:43](=[O:44])([O:45][H:63])[O:46][H:64]