SMIRKS
[H][N:6]([C@@:5]([C@:3]([C:2]([C:1]([H:57])([H:58])[H:59])([H:55])[H:56])([C:4]([H:47])([H:48])[H:49])[H:54])([C:7](=[O:8])[O:9][H:52])[H:53])[H:50].[N:16]([C:17]1:[N:18]:[C:19]([H:67]):[N:20]:[C:21]2:[C:22]:1:[N:23]:[C:24]([H:68]):[N:25]:2[C@:26]1([H:69])[O:27][C@@:28]([C:29]([O:30][P:31](=[O:32])([O:33][H:70])[O:34][P:35](=[O:36])([O:37][H:71])[O:38][P:39](=[O:40])([O:41][H:72])[O:42][H:73])([H:74])[H:75])([H:76])[C@:43]([O:44][H:77])([H:78])[C@:45]1([O:46][H:79])[H:80])([H:81])[H:82]>>[H]N([H])C([H])([H])C([H])([H])C(=O)[N:6]([C@@:5]([C@:3]([C:2]([C:1]([H:57])([H:58])[H:59])([H:55])[H:56])([C:4]([H:47])([H:48])[H:49])[H:54])([C:7](=[O:8])[O:9][H:52])[H:53])[H:50].[H]O[P:35]([O:34][P:31]([O:30][C:29]([C@@:28]1([H:76])[O:27][C@:26]([N:25]2:[C:21]3:[N:20]:[C:19]([H:67]):[N:18]:[C:17]([N:16]([H:81])[H:82]):[C:22]:3:[N:23]:[C:24]:2[H:68])([H:69])[C@@:45]([O:46][H:79])([H:80])[C@@:43]1([O:44][H:77])[H:78])([H:74])[H:75])(=[O:32])[O:33][H:70])(=[O:36])[O:37][H:71].[H][O:38][P:39](=[O:40])([O:41][H:72])[O:42][H:73]
Derived Operators
EVODEX.1-F147 - Elemental Balance
| O | 2 |
| C | 3 |
| N | 1 |
| H | 7 |
EVODEX.1-M46 - Mass Difference
89.04771000000001
EVODEX.1-E806 - Reaction Operator E
[#7:5](-[#6@:4])(-[H:49])-[H].([#8:33]-[#15:34](=[#8:35])(-[#8:36])-[#8:37]-[#15:38].[#8:43]-[#6@@:42](-[#6@@:27])(-[H:68])-[#6@:44](-[#6@:25])(-[#8:45])-[H:70])>>[#7:5](-[#6@:4])(-[#6](-[#6](-[#6](-[#7](-[H])-[H])(-[H])-[H])(-[H])-[H])=[#8])-[H:49].([#8](-[#15:34](-[#8:33])(=[#8:35])-[#8:36])-[H].[#8:45]-[#6@:44](-[#6@:25])(-[H:70])-[#6@@:42](-[#6@@:27])(-[#8:43])-[H:68]).[#8:37](-[#15:38])-[H]
EVODEX.1-C934 - Reaction Operator C
[H]-[#7:6].([#15:35]-[#8:38].[#6@:43]-[#6@:45])>>[H]-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7:6].([H]-[#8]-[#15:35].[#6@@:45]-[#6@@:43]).[H]-[#8:38]
EVODEX.1-N1170 - Reaction Operator N
[H]-[#7:6](-[#6@@:5])-[H:50].([#8:34]-[#15:35](=[#8:36])(-[#8:37])-[#8:38]-[#15:39].[#8:44]-[#6@@:43](-[#6@@:28])(-[H:78])-[#6@:45](-[#6@:26])(-[#8:46])-[H:80])>>[H]-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7:6](-[#6@@:5])-[H:50].([H]-[#8]-[#15:35](-[#8:34])(=[#8:36])-[#8:37].[#8:46]-[#6@:45](-[#6@:26])(-[H:80])-[#6@@:43](-[#6@@:28])(-[#8:44])-[H:78]).[H]-[#8:38]-[#15:39]
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-R7769
[H][N:6]([C@@:5]([C@:3]([C:2]([C:1]([H:57])([H:58])[H:59])([H:55])[H:56])([C:4]([H:47])([H:48])[H:49])[H:54])([C:7](=[O:8])[O:9][H:52])[H:53])[H:50].[N:10]([C:11]([C:12]([C:13](=[O:14])[O:15][H:60])([H:61])[H:62])([H:63])[H:64])([H:65])[H:66].[N:16]([C:17]1:[N:18]:[C:19]([H:67]):[N:20]:[C:21]2:[C:22]:1:[N:23]:[C:24]([H:68]):[N:25]:2[C@:26]1([H:69])[O:27][C@@:28]([C:29]([O:30][P:31](=[O:32])([O:33][H:70])[O:34][P:35](=[O:36])([O:37][H:71])[O:38][P:39](=[O:40])([O:41][H:72])[O:42][H:73])([H:74])[H:75])([H:76])[C@:43]([O:44][H:77])([H:78])[C@:45]1([O:46][H:79])[H:80])([H:81])[H:82]>>[C:1]([C:2]([C@:3]([C:4]([H:47])([H:48])[H:49])([C@:5]([N:6]([C:13]([C:12]([C:11]([N:10]([H:65])[H:66])([H:63])[H:64])([H:61])[H:62])=[O:14])[H:50])([C:7](=[O:8])[O:9][H:52])[H:53])[H:54])([H:55])[H:56])([H:57])([H:58])[H:59].[O:15]([P:35]([O:34][P:31]([O:30][C:29]([C@@:28]1([H:76])[O:27][C@:26]([N:25]2:[C:21]3:[N:20]:[C:19]([H:67]):[N:18]:[C:17]([N:16]([H:81])[H:82]):[C:22]:3:[N:23]:[C:24]:2[H:68])([H:69])[C@@:45]([O:46][H:79])([H:80])[C@@:43]1([O:44][H:77])[H:78])([H:74])[H:75])(=[O:32])[O:33][H:70])(=[O:36])[O:37][H:71])[H:60].[H][O:38][P:39](=[O:40])([O:41][H:72])[O:42][H:73]