SMIRKS
[C:1]([C:2]([C:3]([H:46])([H:47])[H:48])([C:4]([C@:5]([N:6]([H:49])[H:50])([C:7](=[O:8])[O:9][H:51])[H:52])([H:53])[H:54])[H:55])([H:56])([H:57])[H:58].[N:15]([C:16]1:[N:17]:[C:18]([H:64]):[N:19]:[C:20]2:[C:21]:1:[N:22]:[C:23]([H:65]):[N:24]:2[C@:25]1([H:66])[O:26][C@@:27]([C:28]([O:29][P:30](=[O:31])([O:32][H:67])[O:33][P:34](=[O:35])([O:36][H:68])[O:37][P:38](=[O:39])([O:40][H:69])[O:41][H:70])([H:71])[H:72])([H:73])[C@:42]([O:43][H:74])([H:75])[C@:44]1([O:45][H:76])[H:77])([H:78])[H:79]>>[H]OC(=O)C([H])([H])N([H])[C:7]([C@:5]([C:4]([C:2]([C:1]([H:56])([H:57])[H:58])([C:3]([H:46])([H:47])[H:48])[H:55])([H:53])[H:54])([N:6]([H:49])[H:50])[H:52])=[O:8].[H][O:37][P:38](=[O:39])([O:40][H:69])[O:41][H:70].[O:9]([P:34]([O:33][P:30]([O:29][C:28]([C@@:27]1([H:73])[O:26][C@:25]([N:24]2:[C:20]3:[N:19]:[C:18]([H:64]):[N:17]:[C:16]([N:15]([H:78])[H:79]):[C:21]:3:[N:22]:[C:23]:2[H:65])([H:66])[C@@:44]([O:45][H:76])([H:77])[C@@:42]1([O:43][H:74])[H:75])([H:71])[H:72])(=[O:31])[O:32][H:67])(=[O:35])[O:36][H:68])[H:51]
Derived Operators
EVODEX.1-F268 - Elemental Balance
| O | 2 |
| C | 2 |
| N | 1 |
| H | 5 |
EVODEX.1-M50 - Mass Difference
75.03205000000001
EVODEX.1-E1012 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8:44]-[H:105].([#8:68]-[#15:69](=[#8:70])(-[#8:71])-[#8:72]-[#15:73].[#8:78]-[#6@@:77](-[#6@@:62])(-[H:128])-[#6@:79](-[#6@:60])(-[#8:80])-[H:130])>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])-[H].([#8:44](-[#15:69](-[#8:68])(=[#8:70])-[#8:71])-[H:105].[#8:80]-[#6@:79](-[#6@:60])(-[H:130])-[#6@@:77](-[#6@@:62])(-[#8:78])-[H:128]).[#8:72](-[#15:73])-[H]
EVODEX.1-C816 - Reaction Operator C
[#6:7]-[#8:9].([#15:34]-[#8:37].[#6@:42]-[#6@:44])>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6:7].[H]-[#8:37].([#8:9]-[#15:34].[#6@@:44]-[#6@@:42])
EVODEX.1-N1027 - Reaction Operator N
[#6:7](-[#6@:5])(=[#8:8])-[#8:9]-[H:51].([#8:33]-[#15:34](=[#8:35])(-[#8:36])-[#8:37]-[#15:38].[#8:43]-[#6@@:42](-[#6@@:27])(-[H:75])-[#6@:44](-[#6@:25])(-[#8:45])-[H:77])>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6:7](-[#6@:5])=[#8:8].[H]-[#8:37]-[#15:38].([#8:9](-[#15:34](-[#8:33])(=[#8:35])-[#8:36])-[H:51].[#8:45]-[#6@:44](-[#6@:25])(-[H:77])-[#6@@:42](-[#6@@:27])(-[#8:43])-[H:75])
EVODEX.1-Em24 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44].[#8:71]-[#15:72](=[#8:73])(-[#8:74])-[#8:75]-[#15:76]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74].[H]-[#8:75]-[#15:76]
EVODEX.1-Cm38 - Reaction Operator Cm
[#6:42]-[#8:44].[#15:72]-[#8:75]>>[#7]-[#6:42].[#8:44]-[#15:72].[H]-[#8:75]
EVODEX.1-Nm24 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44].[#8:71]-[#15:72](=[#8:73])(-[#8:74])-[#8:75]-[#15:76]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74].[H]-[#8:75]-[#15:76]
Source Full Reactions
EVODEX.1-R7853
[C:1]([C:2]([C:3]([H:46])([H:47])[H:48])([C:4]([C@:5]([N:6]([H:49])[H:50])([C:7](=[O:8])[O:9][H:51])[H:52])([H:53])[H:54])[H:55])([H:56])([H:57])[H:58].[H][N:10]([C:11]([C:12](=[O:13])[O:14][H:59])([H:60])[H:61])[H:62].[N:15]([C:16]1:[N:17]:[C:18]([H:64]):[N:19]:[C:20]2:[C:21]:1:[N:22]:[C:23]([H:65]):[N:24]:2[C@:25]1([H:66])[O:26][C@@:27]([C:28]([O:29][P:30](=[O:31])([O:32][H:67])[O:33][P:34](=[O:35])([O:36][H:68])[O:37][P:38](=[O:39])([O:40][H:69])[O:41][H:70])([H:71])[H:72])([H:73])[C@:42]([O:43][H:74])([H:75])[C@:44]1([O:45][H:76])[H:77])([H:78])[H:79]>>[C:1]([C:2]([C:3]([H:46])([H:47])[H:48])([C:4]([C@:5]([N:6]([H:49])[H:50])([C:7](=[O:8])[N:10]([C:11]([C:12](=[O:13])[O:14][H:59])([H:60])[H:61])[H:62])[H:52])([H:53])[H:54])[H:55])([H:56])([H:57])[H:58].[H][O:37][P:38](=[O:39])([O:40][H:69])[O:41][H:70].[O:9]([P:34]([O:33][P:30]([O:29][C:28]([C@@:27]1([H:73])[O:26][C@:25]([N:24]2:[C:20]3:[N:19]:[C:18]([H:64]):[N:17]:[C:16]([N:15]([H:78])[H:79]):[C:21]:3:[N:22]:[C:23]:2[H:65])([H:66])[C@@:44]([O:45][H:76])([H:77])[C@@:42]1([O:43][H:74])[H:75])([H:71])[H:72])(=[O:31])[O:32][H:67])(=[O:35])[O:36][H:68])[H:51]