SMIRKS
[C:1]([C@@:2]([N:3]([H:47])[H:48])([C:4](=[O:5])[O:6][H:49])[H:50])([H:51])([H:52])[H:53].[H]OP(=O)(O[H])O[P:35]([O:34][P:31]([O:30][C:29]([C@@:28]1([H:63])[O:27][C@:26]([N:25]2:[C:21]3:[N:20]:[C:19]([H:54]):[N:18]:[C:17]([N:16]([H:68])[H:69]):[C:22]:3:[N:23]:[C:24]:2[H:55])([H:56])[C@@:45]([O:46][H:66])([H:67])[C@@:43]1([O:44][H:64])[H:65])([H:61])[H:62])(=[O:32])[O:33][H:57])(=[O:36])[O:37][H:58].[H][N:12]([C@:11]([C:10]([C:8]([N:7]([H:76])[H:77])=[O:9])([H:74])[H:75])([C:13](=[O:14])[O:15][H:72])[H:73])[H:70]>>[C:1]([C@@:2]([N:3]([H:47])[H:48])([C:4](=[O:5])[N:12]([C@:11]([C:10]([C:8]([N:7]([H:76])[H:77])=[O:9])([H:74])[H:75])([C:13](=[O:14])[O:15][H:72])[H:73])[H:70])[H:50])([H:51])([H:52])[H:53].[O:6]([P:35]([O:34][P:31]([O:30][C:29]([C@@:28]1([H:63])[O:27][C@:26]([N:25]2:[C:21]3:[N:20]:[C:19]([H:54]):[N:18]:[C:17]([N:16]([H:68])[H:69]):[C:22]:3:[N:23]:[C:24]:2[H:55])([H:56])[C@@:45]([O:46][H:66])([H:67])[C@@:43]1([O:44][H:64])[H:65])([H:61])[H:62])(=[O:32])[O:33][H:57])(=[O:36])[O:37][H:58])[H:49]
Derived Operators
EVODEX.1-F175 - Elemental Balance
| P | -1 |
| O | -4 |
| H | -3 |
EVODEX.1-M10 - Mass Difference
-97.97689
EVODEX.1-E847 - Reaction Operator E
[#6:47](-[#6@@:45])(=[#8:48])-[#8:49]-[H:119].[#7:57](-[#6@:56](-[#6@:51])(-[#6:58])-[H:134])(-[H:131])-[H].([#8:79]-[#15:80](=[#8:81])(-[#8:82])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:89]-[#6@@:88](-[#6@@:73])(-[H:150])-[#6@:90](-[#6@:71])(-[#8:91])-[H:152])>>[#6:47](-[#6@@:45])(=[#8:48])-[#7:57](-[#6@:56](-[#6@:51])(-[#6:58])-[H:134])-[H:131].([#8:49](-[#15:80](-[#8:79])(=[#8:81])-[#8:82])-[H:119].[#8:91]-[#6@:90](-[#6@:71])(-[H:152])-[#6@@:88](-[#6@@:73])(-[#8:89])-[H:150])
EVODEX.1-C176 - Reaction Operator C
[H]-[#7:16].[#6:13]-[#8:15].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:47]>>[#6:13]-[#7:16].[#8:15]-[#15:47]
EVODEX.1-N88 - Reaction Operator N
[H]-[#7:16](-[#6@@:17])-[H:68].[#6:13](-[#6@@:2])(=[#8:14])-[#8:15]-[H:78].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:47](-[#8:46])(=[#8:48])-[#8:49]>>[#6:13](-[#6@@:2])(=[#8:14])-[#7:16](-[#6@@:17])-[H:68].[#8:15](-[#15:47](-[#8:46])(=[#8:48])-[#8:49])-[H:78]
EVODEX.1-Em34 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:47]-[#6:46].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
EVODEX.1-Cm50 - Reaction Operator Cm
[#6:42]-[#8:44].[H]-[#7:47].[#8]-[#15:72]>>[#6:42]-[#7:47].[#8:44]-[#15:72]
EVODEX.1-Nm35 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:47]-[#6:46].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
Source Full Reactions
EVODEX.1-R7723
[C:1]([C@@:2]([N:3]([H:47])[H:48])([C:4](=[O:5])[O:6][H:49])[H:50])([H:51])([H:52])[H:53].[N:16]([C:17]1:[N:18]:[C:19]([H:54]):[N:20]:[C:21]2:[C:22]:1:[N:23]:[C:24]([H:55]):[N:25]:2[C@:26]1([H:56])[O:27][C@@:28]([C:29]([O:30][P:31](=[O:32])([O:33][H:57])[O:34][P:35](=[O:36])([O:37][H:58])[O:38][P:39](=[O:40])([O:41][H:59])[O:42][H:60])([H:61])[H:62])([H:63])[C@:43]([O:44][H:64])([H:65])[C@:45]1([O:46][H:66])[H:67])([H:68])[H:69].[H][N:12]([C@:11]([C:10]([C:8]([N:7]([H:76])[H:77])=[O:9])([H:74])[H:75])([C:13](=[O:14])[O:15][H:72])[H:73])[H:70]>>[C:1]([C@@:2]([N:3]([H:47])[H:48])([C:4](=[O:5])[N:12]([C@:11]([C:10]([C:8]([N:7]([H:76])[H:77])=[O:9])([H:74])[H:75])([C:13](=[O:14])[O:15][H:72])[H:73])[H:70])[H:50])([H:51])([H:52])[H:53].[H][O:38][P:39](=[O:40])([O:41][H:59])[O:42][H:60].[O:6]([P:35]([O:34][P:31]([O:30][C:29]([C@@:28]1([H:63])[O:27][C@:26]([N:25]2:[C:21]3:[N:20]:[C:19]([H:54]):[N:18]:[C:17]([N:16]([H:68])[H:69]):[C:22]:3:[N:23]:[C:24]:2[H:55])([H:56])[C@@:45]([O:46][H:66])([H:67])[C@@:43]1([O:44][H:64])[H:65])([H:61])[H:62])(=[O:32])[O:33][H:57])(=[O:36])[O:37][H:58])[H:49]