SMIRKS
[C:1]([C:2](=[O:3])[N:4]([C@@:5]([C:6]([S:7][H:47])([H:48])[H:49])([C:8](=[O:9])[O:10][H:50])[H:51])[H:52])([H:53])([H:54])[H:55].[H]OP(=O)(O[H])O[P:35]([O:34][P:31]([O:30][C:29]([C@@:28]1([H:70])[O:27][C@:26]([N:25]2:[C:21]3:[N:20]:[C:19]([H:61]):[N:18]:[C:17]([N:16]([H:75])[H:76]):[C:22]:3:[N:23]:[C:24]:2[H:62])([H:63])[C@@:45]([O:46][H:73])([H:74])[C@@:43]1([O:44][H:71])[H:72])([H:68])[H:69])(=[O:32])[O:33][H:64])(=[O:36])[O:37][H:65]>>[H]OC(=O)C([H])([H])N([H])[C:8]([C@@:5]([N:4]([C:2]([C:1]([H:53])([H:54])[H:55])=[O:3])[H:52])([C:6]([S:7][H:47])([H:48])[H:49])[H:51])=[O:9].[O:10]([P:35]([O:34][P:31]([O:30][C:29]([C@@:28]1([H:70])[O:27][C@:26]([N:25]2:[C:21]3:[N:20]:[C:19]([H:61]):[N:18]:[C:17]([N:16]([H:75])[H:76]):[C:22]:3:[N:23]:[C:24]:2[H:62])([H:63])[C@@:45]([O:46][H:73])([H:74])[C@@:43]1([O:44][H:71])[H:72])([H:68])[H:69])(=[O:32])[O:33][H:64])(=[O:36])[O:37][H:65])[H:50]
Derived Operators
EVODEX.1-F560 - Elemental Balance
| P | -1 |
| O | -2 |
| C | 2 |
| N | 1 |
| H | 2 |
EVODEX.1-M528 - Mass Difference
-22.94484
EVODEX.1-E1383 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8:44]-[H:105].([#8:68]-[#15:69](=[#8:70])(-[#8:71])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#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])
EVODEX.1-C814 - Reaction Operator C
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:36].[#6:14]-[#8:16]>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6:14].[#8:16]-[#15:36]
EVODEX.1-N1025 - Reaction Operator N
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:36](-[#8:35])(=[#8:37])-[#8:38].[#6:14](-[#6@@:7])(=[#8:15])-[#8:16]-[H:74]>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6:14](-[#6@@:7])=[#8:15].[#8:16](-[#15:36](-[#8:35])(=[#8:37])-[#8:38])-[H:74]
EVODEX.1-Em25 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
EVODEX.1-Nm25 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
Source Full Reactions
EVODEX.1-R7711
[C:1]([C:2](=[O:3])[N:4]([C@@:5]([C:6]([S:7][H:47])([H:48])[H:49])([C:8](=[O:9])[O:10][H:50])[H:51])[H:52])([H:53])([H:54])[H:55].[H][N:11]([C:12]([C:13](=[O:14])[O:15][H:56])([H:57])[H:58])[H:59].[N:16]([C:17]1:[N:18]:[C:19]([H:61]):[N:20]:[C:21]2:[C:22]:1:[N:23]:[C:24]([H:62]):[N:25]:2[C@:26]1([H:63])[O:27][C@@:28]([C:29]([O:30][P:31](=[O:32])([O:33][H:64])[O:34][P:35](=[O:36])([O:37][H:65])[O:38][P:39](=[O:40])([O:41][H:66])[O:42][H:67])([H:68])[H:69])([H:70])[C@:43]([O:44][H:71])([H:72])[C@:45]1([O:46][H:73])[H:74])([H:75])[H:76]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]([C:6]([S:7][H:47])([H:48])[H:49])([C:8](=[O:9])[N:11]([C:12]([C:13](=[O:14])[O:15][H:56])([H:57])[H:58])[H:59])[H:51])[H:52])([H:53])([H:54])[H:55].[O:10]([P:35]([O:34][P:31]([O:30][C:29]([C@@:28]1([H:70])[O:27][C@:26]([N:25]2:[C:21]3:[N:20]:[C:19]([H:61]):[N:18]:[C:17]([N:16]([H:75])[H:76]):[C:22]:3:[N:23]:[C:24]:2[H:62])([H:63])[C@@:45]([O:46][H:73])([H:74])[C@@:43]1([O:44][H:71])[H:72])([H:68])[H:69])(=[O:32])[O:33][H:64])(=[O:36])[O:37][H:65])[H:50].[H][O:38][P:39](=[O:40])([O:41][H:66])[O:42][H:67]