SMIRKS
[O:10]=[C:11]1:[C:12]([H:48]):[C:13]([H:49]):[N:14]([C@:15]2([H:50])[O:16][C@@:17]([C:18]([O:19][P:20](=[O:21])([O:22][H:51])[O:23][P:24](=[O:25])([O:26][H:52])[O:27][P:28](=[O:29])([O:30][H:53])[O:31][H:54])([H:55])[H:56])([H:57])[C@:32]([O:33][H:58])([H:59])[C@:34]2([O:35][H:60])[H:61]):[C:36](=[O:37]):[N:38]:1[H:62]>>[H]C1:N:C(C([H])([H])[H]):C(C([H])([H])C([H])([H])O[P:28](=[O:29])([O:30][H:53])[O:31][H:54]):S:1.[H][O:27][P:24]([O:23][P:20]([O:19][C:18]([C@@:17]1([H:57])[O:16][C@:15]([N:14]2:[C:13]([H:49]):[C:12]([H:48]):[C:11](=[O:10]):[N:38]([H:62]):[C:36]:2=[O:37])([H:50])[C@@:34]([O:35][H:60])([H:61])[C@@:32]1([O:33][H:58])[H:59])([H:55])[H:56])(=[O:21])[O:22][H:51])(=[O:25])[O:26][H:52]
Derived Operators
EVODEX.1-F453 - Elemental Balance
| O | 1 |
| C | 6 |
| S | 1 |
| N | 1 |
| H | 9 |
EVODEX.1-M436 - Mass Difference
143.04057
EVODEX.1-E1262 - Reaction Operator E
[#15:16]-[#8:19]-[#15:20](=[#8:21])(-[#8:22])-[#8:23]>>[#15:16]-[#8:19]-[H].[#15:20](=[#8:21])(-[#8:22])(-[#8:23])-[#8]-[#6](-[#6](-[#6]1:[#6](-[#6](-[H])(-[H])-[H]):[#7]:[#6](-[H]):[#16]:1)(-[H])-[H])(-[H])-[H]
EVODEX.1-C989 - Reaction Operator C
([#8:27]-[#15:28].[#6@:32]-[#6@:34])>>[H]-[#6]1:[#7]:[#6](-[#6](-[H])(-[H])-[H]):[#6](-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#8]-[#15:28]):[#16]:1.([H]-[#8:27].[#6@@:34]-[#6@@:32])
EVODEX.1-N1224 - Reaction Operator N
([#15:24]-[#8:27]-[#15:28](=[#8:29])(-[#8:30])-[#8:31].[#8:33]-[#6@@:32](-[#6@@:17])(-[H:59])-[#6@:34](-[#6@:15])(-[#8:35])-[H:61])>>[H]-[#6]1:[#7]:[#6](-[#6](-[H])(-[H])-[H]):[#6](-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#8]-[#15:28](=[#8:29])(-[#8:30])-[#8:31]):[#16]:1.([H]-[#8:27]-[#15:24].[#8:35]-[#6@:34](-[#6@:15])(-[H:61])-[#6@@:32](-[#6@@:17])(-[#8:33])-[H:59])
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-R4068
[H][O:9][C:8]([C:7]([C:6]1:[C:2]([C:1]([H:45])([H:46])[H:47]):[N:3]:[C:4]([H:39]):[S:5]:1)([H:43])[H:44])([H:41])[H:42].[O:10]=[C:11]1:[C:12]([H:48]):[C:13]([H:49]):[N:14]([C@:15]2([H:50])[O:16][C@@:17]([C:18]([O:19][P:20](=[O:21])([O:22][H:51])[O:23][P:24](=[O:25])([O:26][H:52])[O:27][P:28](=[O:29])([O:30][H:53])[O:31][H:54])([H:55])[H:56])([H:57])[C@:32]([O:33][H:58])([H:59])[C@:34]2([O:35][H:60])[H:61]):[C:36](=[O:37]):[N:38]:1[H:62]>>[C:1]([C:2]1:[N:3]:[C:4]([H:39]):[S:5]:[C:6]:1[C:7]([C:8]([O:9][P:28](=[O:29])([O:30][H:53])[O:31][H:54])([H:41])[H:42])([H:43])[H:44])([H:45])([H:46])[H:47].[H][O:27][P:24]([O:23][P:20]([O:19][C:18]([C@@:17]1([H:57])[O:16][C@:15]([N:14]2:[C:13]([H:49]):[C:12]([H:48]):[C:11](=[O:10]):[N:38]([H:62]):[C:36]:2=[O:37])([H:50])[C@@:34]([O:35][H:60])([H:61])[C@@:32]1([O:33][H:58])[H:59])([H:55])[H:56])(=[O:21])[O:22][H:51])(=[O:25])[O:26][H:52]