SMIRKS
[C:1]([C:2]([C@:3]([N:4]([C:5](=[O:6])[C:7]([C:8]([N:9]([H:53])[H:54])([C:10]([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].[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]>>[C:1]([C:2]([C@:3]([N:4]([C:5](=[O:6])[C:7]([C:8]([N:9]([H:53])[H:54])([C:10]([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]
Derived Operators
EVODEX.1-F175 - Elemental Balance
| P | -1 |
| O | -4 |
| H | -3 |
EVODEX.1-M10 - Mass Difference
-97.97689
EVODEX.1-E846 - Reaction Operator E
[#6:2]-[#6:3](=[#8:4])-[#8:5]-[H:51].([#8:38]-[#15:39](=[#8:40])(-[#8:41])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:48]-[#6@@:47](-[#6@@:32])(-[H:67])-[#6@:49](-[#6@:30])(-[#8:50])-[H:69]).[#7:6](-[#6@:7])(-[H:84])-[H]>>[#6:2]-[#6:3](=[#8:4])-[#7:6](-[#6@:7])-[H:84].([#8:5](-[#15:39](-[#8:38])(=[#8:40])-[#8:41])-[H:51].[#8:50]-[#6@:49](-[#6@:30])(-[H:69])-[#6@@:47](-[#6@@:32])(-[#8:48])-[H:67])
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-R7705
[C:1]([C:2]([C@:3]([N:4]([C:5](=[O:6])[C:7]([C:8]([N:9]([H:53])[H:54])([C:10]([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]([N:9]([H:53])[H:54])([C:10]([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]