SMIRKS
[H]OP(=O)(O[H])O[C:14]1([H:31])[C:13]([H:27])([H:28])[C@@:12]([N:11]2:[C:7]3:[N:6]:[C:4]([Cl:5]):[N:3]:[C:2]([N:1]([H:36])[H:37]):[C:8]:3:[N:9]:[C:10]:2[H:25])([H:26])[O:23][C@@:20]1([C:21]([O:22][H:32])([H:33])[H:34])[H:35]>>[H]O[C@@:14]1([H:31])[C:13]([H:27])([H:28])[C@@:12]([N:11]2:[C:7]3:[N:6]:[C:4]([Cl:5]):[N:3]:[C:2]([N:1]([H:36])[H:37]):[C:8]:3:[N:9]:[C:10]:2[H:25])([H:26])[O:23][C@@:20]1([C:21]([O:22][H:32])([H:33])[H:34])[H:35]
Derived Operators
EVODEX.1-F114 - Elemental Balance
| P | -1 |
| O | -3 |
| H | -1 |
EVODEX.1-M33 - Mass Difference
-79.96633
EVODEX.1-E729 - Reaction Operator E
[#6:2]-[#6:4](-[#6:5])(-[#8:11]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[H:41]>>[#6:2]-[#6@@:4](-[#6:5])(-[#8:11]-[H])-[H:41]
EVODEX.1-C1001 - Reaction Operator C
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6:14]>>[H]-[#8]-[#6@@:14]
EVODEX.1-N1244 - Reaction Operator N
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6:14](-[H:31])(-[#6:13])-[#6@@:20]>>[H]-[#8]-[#6@@:14](-[H:31])(-[#6:13])-[#6@@:20]
Source Full Reactions
EVODEX.1-R5059
[N:1]([C:2]1:[N:3]:[C:4]([Cl:5]):[N:6]:[C:7]2:[C:8]:1:[N:9]:[C:10]([H:25]):[N:11]:2[C@@:12]1([H:26])[C:13]([H:27])([H:28])[C:14]([O:15][P:16](=[O:17])([O:18][H:29])[O:19][H:30])([H:31])[C@:20]([C:21]([O:22][H:32])([H:33])[H:34])([H:35])[O:23]1)([H:36])[H:37].[H][O:24][H:38]>>[N:1]([C:2]1:[N:3]:[C:4]([Cl:5]):[N:6]:[C:7]2:[C:8]:1:[N:9]:[C:10]([H:25]):[N:11]:2[C@@:12]1([H:26])[C:13]([H:27])([H:28])[C@@:14]([O:24][H:38])([H:31])[C@:20]([C:21]([O:22][H:32])([H:33])[H:34])([H:35])[O:23]1)([H:36])[H:37].[H][O:15][P:16](=[O:17])([O:18][H:29])[O:19][H:30]