SMIRKS
[H][O:6][C:4]([C:2]([C:1]([H:43])([H:44])[H:45])([C:3]([H:38])([H:39])[H:40])[H:42])=[O:5].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(=O):N([H]):C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[P:30](=[O:31])([O:32][H:52])[O:33][H:53]>>[C:1]([C:2]([C:3]([H:38])([H:39])[H:40])([C:4](=[O:5])[O:6][P:30](=[O:31])([O:32][H:52])[O:33][H:53])[H:42])([H:43])([H:44])[H:45]
Derived Operators
EVODEX.1-F284 - Elemental Balance
| P | -2 |
| O | -11 |
| C | -10 |
| N | -4 |
| H | -14 |
EVODEX.1-M313 - Mass Difference
-428.01352
EVODEX.1-E1041 - Reaction Operator E
[#8:3](-[#6@@:2])-[H].[#8]=[#6]1:[#7](-[H]):[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:38](=[#8:39])(-[#8:40])-[#8:41])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H]>>[#8:3](-[#6@@:2])-[#15:38](=[#8:39])(-[#8:40])-[#8:41]
EVODEX.1-C979 - Reaction Operator C
[H]-[#8:6].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](=[#8]):[#7](-[H]):[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:30]>>[#8:6]-[#15:30]
EVODEX.1-N1216 - Reaction Operator N
[H]-[#8:6]-[#6:4].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](=[#8]):[#7](-[H]):[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:30](=[#8:31])(-[#8:32])-[#8:33]>>[#6:4]-[#8:6]-[#15:30](=[#8:31])(-[#8:32])-[#8:33]
EVODEX.1-Em5 - Reaction Operator Em
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
EVODEX.1-Nm6 - Reaction Operator Nm
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
Source Full Reactions
EVODEX.1-R4177
[H][O:6][C:4]([C:2]([C:1]([H:43])([H:44])[H:45])([C:3]([H:38])([H:39])[H:40])[H:42])=[O:5].[O:7]=[C:8]1:[N:9]([H:46]):[C:10]([H:47]):[N:11]:[C:12]2:[C:13]:1:[N:14]:[C:15]([H:48]):[N:16]:2[C@:17]1([H:49])[O:18][C@@:19]([C:20]([O:21][P:22](=[O:23])([O:24][H:50])[O:25][P:26](=[O:27])([O:28][H:51])[O:29][P:30](=[O:31])([O:32][H:52])[O:33][H:53])([H:54])[H:55])([H:56])[C@:34]([O:35][H:57])([H:58])[C@:36]1([O:37][H:59])[H:60]>>[C:1]([C:2]([C:3]([H:38])([H:39])[H:40])([C:4](=[O:5])[O:6][P:30](=[O:31])([O:32][H:52])[O:33][H:53])[H:42])([H:43])([H:44])[H:45].[H][O:29][P:26]([O:25][P:22]([O:21][C:20]([C@@:19]1([H:56])[O:18][C@:17]([N:16]2:[C:12]3:[N:11]:[C:10]([H:47]):[N:9]([H:46]):[C:8](=[O:7]):[C:13]:3:[N:14]:[C:15]:2[H:48])([H:49])[C@@:36]([O:37][H:59])([H:60])[C@@:34]1([O:35][H:57])[H:58])([H:54])[H:55])(=[O:23])[O:24][H:50])(=[O:27])[O:28][H:51]