SMIRKS
[O:7]=[C:8]1:[N:9]([H:42]):[C:10]([H:43]):[N:11]:[C:12]2:[C:13]:1:[N:14]:[C:15]([H:44]):[N:16]:2[C@:17]1([H:45])[O:18][C@@:19]([C:20]([O:21][P:22](=[O:23])([O:24][H:46])[O:25][P:26](=[O:27])([O:28][H:47])[O:29][P:30](=[O:31])([O:32][H:48])[O:33][H:49])([H:50])[H:51])([H:52])[C@:34]([O:35][H:53])([H:54])[C@:36]1([O:37][H:55])[H:56]>>[H]OC(=O)C(O[P:30](=[O:31])([O:32][H:48])[O:33][H:49])=C([H])[H].[H][O:29][P:26]([O:25][P:22]([O:21][C:20]([C@@:19]1([H:52])[O:18][C@:17]([N:16]2:[C:12]3:[N:11]:[C:10]([H:43]):[N:9]([H:42]):[C:8](=[O:7]):[C:13]:3:[N:14]:[C:15]:2[H:44])([H:45])[C@@:36]([O:37][H:55])([H:56])[C@@:34]1([O:35][H:53])[H:54])([H:50])[H:51])(=[O:23])[O:24][H:46])(=[O:27])[O:28][H:47]
Derived Operators
EVODEX.1-F56 - Elemental Balance
| O | 3 |
| C | 3 |
| H | 4 |
EVODEX.1-M31 - Mass Difference
88.01602
EVODEX.1-E589 - Reaction Operator E
[#15:24]-[#8:27]-[#15:28](=[#8:29])(-[#8:30])-[#8:31]>>[#15:24]-[#8:27]-[H].[#15:28](=[#8:29])(-[#8:30])(-[#8:31])-[#8]-[#6](=[#6](-[H])-[H])-[#6](=[#8])-[#8]-[H]
EVODEX.1-C986 - Reaction Operator C
([#8:28]-[#15:29].[#6@:33]-[#6@:35])>>[H]-[#8]-[#6](=[#8])-[#6](-[#8]-[#15:29])=[#6](-[H])-[H].([H]-[#8:28].[#6@@:35]-[#6@@:33])
EVODEX.1-N1221 - Reaction Operator N
([#15:25]-[#8:28]-[#15:29](=[#8:30])(-[#8:31])-[#8:32].[#8:34]-[#6@@:33](-[#6@@:18])(-[H:54])-[#6@:35](-[#6@:16])(-[#8:36])-[H:56])>>[H]-[#8]-[#6](=[#8])-[#6](-[#8]-[#15:29](=[#8:30])(-[#8:31])-[#8:32])=[#6](-[H])-[H].([H]-[#8:28]-[#15:25].[#8:36]-[#6@:35](-[#6@:16])(-[H:56])-[#6@@:33](-[#6@@:18])(-[#8:34])-[H:54])
EVODEX.1-Em9 - Reaction Operator Em
[#15:11]-[#8:14]-[#15:15](=[#8:16])(-[#8:17])-[#8:18]>>[#6]-[#8]-[#15:15](=[#8:16])(-[#8:17])-[#8:18].[H]-[#8:14]-[#15:11]
EVODEX.1-Nm10 - Reaction Operator Nm
[#15:11]-[#8:14]-[#15:15](=[#8:16])(-[#8:17])-[#8:18]>>[#6]-[#8]-[#15:15](=[#8:16])(-[#8:17])-[#8:18].[H]-[#8:14]-[#15:11]
Source Full Reactions
EVODEX.1-R6759
[O:10]=[C:11]1:[N:12]([H:41]):[C:13]([H:42]):[N:14]:[C:15]2:[C:16]:1:[N:17]:[C:18]([H:43]):[N:19]:2[C@:20]1([H:44])[O:21][C@@:22]([C:23]([O:24][P:25](=[O:26])([O:27][H:45])[O:28][P:29](=[O:30])([O:31][H:46])[O:32][P:33](=[O:34])([O:35][H:47])[O:36][H:48])([H:49])[H:50])([H:51])[C@:37]([O:38][H:52])([H:53])[C@:39]1([O:40][H:54])[H:55].[H][O:3][C:2](=[O:1])[C:4]([C:5](=[O:6])[C:7](=[O:8])[O:9][H:57])([H:58])[H:59]>>[C:4](=[C:5]([O:6][P:33](=[O:34])([O:35][H:47])[O:36][H:48])[C:7](=[O:8])[O:9][H:57])([H:58])[H:59].[H][O:32][P:29]([O:28][P:25]([O:24][C:23]([C@@:22]1([H:51])[O:21][C@:20]([N:19]2:[C:15]3:[N:14]:[C:13]([H:42]):[N:12]([H:41]):[C:11](=[O:10]):[C:16]:3:[N:17]:[C:18]:2[H:43])([H:44])[C@@:39]([O:40][H:54])([H:55])[C@@:37]1([O:38][H:52])[H:53])([H:49])[H:50])(=[O:26])[O:27][H:45])(=[O:30])[O:31][H:46].[O:1]=[C:2]=[O:3]
EVODEX.1-R4038
[H][C:1]([C:2](=[O:3])[C:4](=[O:5])[O:6][H:38])([H:39])[H:40].[O:7]=[C:8]1:[N:9]([H:42]):[C:10]([H:43]):[N:11]:[C:12]2:[C:13]:1:[N:14]:[C:15]([H:44]):[N:16]:2[C@:17]1([H:45])[O:18][C@@:19]([C:20]([O:21][P:22](=[O:23])([O:24][H:46])[O:25][P:26](=[O:27])([O:28][H:47])[O:29][P:30](=[O:31])([O:32][H:48])[O:33][H:49])([H:50])[H:51])([H:52])[C@:34]([O:35][H:53])([H:54])[C@:36]1([O:37][H:55])[H:56]>>[C:1](=[C:2]([O:3][P:30](=[O:31])([O:32][H:48])[O:33][H:49])[C:4](=[O:5])[O:6][H:38])([H:39])[H:40].[H][O:29][P:26]([O:25][P:22]([O:21][C:20]([C@@:19]1([H:52])[O:18][C@:17]([N:16]2:[C:12]3:[N:11]:[C:10]([H:43]):[N:9]([H:42]):[C:8](=[O:7]):[C:13]:3:[N:14]:[C:15]:2[H:44])([H:45])[C@@:36]([O:37][H:55])([H:56])[C@@:34]1([O:35][H:53])[H:54])([H:50])[H:51])(=[O:23])[O:24][H:46])(=[O:27])[O:28][H:47]