SMIRKS
[N:7](=[C:8]1:[N:9]([H:43]):[C:10](=[O:11]):[C:12]2:[N:13]:[C:14]([H:44]):[N:15]([C@:16]3([H:45])[O:17][C@@:18]([C:19]([O:20][P:21](=[O:22])([O:23][H:46])[O:24][P:25](=[O:26])([O:27][H:47])[O:28][P:29](=[O:30])([O:31][H:48])[O:32][H:49])([H:50])[H:51])([H:52])[C@:33]([O:34][H:53])([H:54])[C@:35]3([O:36][H:55])[H:56]):[C:37]:2:[N:38]:1[H:57])[H:58]>>[H]OC(=O)C(O[P:29](=[O:30])([O:31][H:48])[O:32][H:49])=C([H])[H].[H][O:28][P:25]([O:24][P:21]([O:20][C:19]([C@@:18]1([H:52])[O:17][C@:16]([N:15]2:[C:14]([H:44]):[N:13]:[C:12]3:[C:10](=[O:11]):[N:9]([H:43]):[C:8](=[N:7][H:58]):[N:38]([H:57]):[C:37]:3:2)([H:45])[C@@:35]([O:36][H:55])([H:56])[C@@:33]1([O:34][H:53])[H:54])([H:50])[H:51])(=[O:22])[O:23][H:46])(=[O:26])[O:27][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-R6758
[N:1]([C:2]1:[N:3]:[C:4]2:[C:5](:[N:6]:[C:7]([H:42]):[N:8]:2[C@:9]2([H:43])[O:10][C@@:11]([C:12]([O:13][P:14](=[O:15])([O:16][H:44])[O:17][P:18](=[O:19])([O:20][H:45])[O:21][P:22](=[O:23])([O:24][H:46])[O:25][H:47])([H:48])[H:49])([H:50])[C@:26]([O:27][H:51])([H:52])[C@:28]2([O:29][H:53])[H:54]):[C:30](=[O:31]):[N:32]:1[H:55])([H:56])[H:57].[H][O:35][C:34](=[O:33])[C:36]([C:37](=[O:38])[C:39](=[O:40])[O:41][H:59])([H:60])[H:61]>>[H][O:21][P:18]([O:17][P:14]([O:13][C:12]([C@@:11]1([H:50])[O:10][C@:9]([N:8]2:[C:4]3:[N:3]:[C:2]([N:1]([H:56])[H:57]):[N:32]([H:55]):[C:30](=[O:31]):[C:5]:3:[N:6]:[C:7]:2[H:42])([H:43])[C@@:28]([O:29][H:53])([H:54])[C@@:26]1([O:27][H:51])[H:52])([H:48])[H:49])(=[O:15])[O:16][H:44])(=[O:19])[O:20][H:45].[O:33]=[C:34]=[O:35].[P:22](=[O:23])([O:24][H:46])([O:25][H:47])[O:38][C:37](=[C:36]([H:60])[H:61])[C:39](=[O:40])[O:41][H:59]
EVODEX.1-R4041
[H][C:1]([C:2](=[O:3])[C:4](=[O:5])[O:6][H:39])([H:40])[H:41].[N:7](=[C:8]1:[N:9]([H:43]):[C:10](=[O:11]):[C:12]2:[N:13]:[C:14]([H:44]):[N:15]([C@:16]3([H:45])[O:17][C@@:18]([C:19]([O:20][P:21](=[O:22])([O:23][H:46])[O:24][P:25](=[O:26])([O:27][H:47])[O:28][P:29](=[O:30])([O:31][H:48])[O:32][H:49])([H:50])[H:51])([H:52])[C@:33]([O:34][H:53])([H:54])[C@:35]3([O:36][H:55])[H:56]):[C:37]:2:[N:38]:1[H:57])[H:58]>>[C:1](=[C:2]([O:3][P:29](=[O:30])([O:31][H:48])[O:32][H:49])[C:4](=[O:5])[O:6][H:39])([H:40])[H:41].[H][O:28][P:25]([O:24][P:21]([O:20][C:19]([C@@:18]1([H:52])[O:17][C@:16]([N:15]2:[C:14]([H:44]):[N:13]:[C:12]3:[C:10](=[O:11]):[N:9]([H:43]):[C:8](=[N:7][H:58]):[N:38]([H:57]):[C:37]:3:2)([H:45])[C@@:35]([O:36][H:55])([H:56])[C@@:33]1([O:34][H:53])[H:54])([H:50])[H:51])(=[O:22])[O:23][H:46])(=[O:26])[O:27][H:47]