SMIRKS
[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):C([H]):C(=O):N([H]):C:2=O)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[P:31](=[O:32])([O:33][H:47])[O:34][H:48].[H][O:12][C:11]([C@:9]([C@:7]([C:6]([C:4]([C:2](=[O:1])[O:3][H:57])=[O:5])([H:65])[H:66])([O:8][H:58])[H:64])([O:10][H:59])[H:63])([H:61])[H:62]>>[O:1]=[C:2]([O:3][H:57])[C:4](=[O:5])[C:6]([C@:7]([O:8][H:58])([C@:9]([O:10][H:59])([C:11]([O:12][P:31](=[O:32])([O:33][H:47])[O:34][H:48])([H:61])[H:62])[H:63])[H:64])([H:65])[H:66]
Derived Operators
EVODEX.1-F328 - Elemental Balance
| P | -2 |
| O | -12 |
| C | -9 |
| N | -2 |
| H | -14 |
EVODEX.1-M18 - Mass Difference
-404.00222
EVODEX.1-E1114 - Reaction Operator E
[#8:3](-[#6@@:2])-[H].[#8]=[#6]1:[#6](-[H]):[#6](-[H]):[#7](-[#6@]2(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:33](=[#8:34])(-[#8:35])-[#8:36])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-2(-[#8]-[H])-[H]):[#6](=[#8]):[#7]:1-[H]>>[#8:3](-[#6@@:2])-[#15:33](=[#8:34])(-[#8:35])-[#8:36]
EVODEX.1-C987 - Reaction Operator C
[H]-[#8:5].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:24]>>[#8:5]-[#15:24]
EVODEX.1-N1222 - Reaction Operator N
[H]-[#8:5]-[#6:3].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:24](=[#8:25])(-[#8:26])-[#8:27]>>[#6:3]-[#8:5]-[#15:24](=[#8:25])(-[#8:26])-[#8:27]
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-R4047
[O:13]=[C:14]1:[C:15]([H:42]):[C:16]([H:43]):[N:17]([C@:18]2([H:44])[O:19][C@@:20]([C:21]([O:22][P:23](=[O:24])([O:25][H:45])[O:26][P:27](=[O:28])([O:29][H:46])[O:30][P:31](=[O:32])([O:33][H:47])[O:34][H:48])([H:49])[H:50])([H:51])[C@:35]([O:36][H:52])([H:53])[C@:37]2([O:38][H:54])[H:55]):[C:39](=[O:40]):[N:41]:1[H:56].[H][O:12][C:11]([C@:9]([C@:7]([C:6]([C:4]([C:2](=[O:1])[O:3][H:57])=[O:5])([H:65])[H:66])([O:8][H:58])[H:64])([O:10][H:59])[H:63])([H:61])[H:62]>>[H][O:30][P:27]([O:26][P:23]([O:22][C:21]([C@@:20]1([H:51])[O:19][C@:18]([N:17]2:[C:16]([H:43]):[C:15]([H:42]):[C:14](=[O:13]):[N:41]([H:56]):[C:39]:2=[O:40])([H:44])[C@@:37]([O:38][H:54])([H:55])[C@@:35]1([O:36][H:52])[H:53])([H:49])[H:50])(=[O:24])[O:25][H:45])(=[O:28])[O:29][H:46].[O:1]=[C:2]([O:3][H:57])[C:4](=[O:5])[C:6]([C@:7]([O:8][H:58])([C@:9]([O:10][H:59])([C:11]([O:12][P:31](=[O:32])([O:33][H:47])[O:34][H:48])([H:61])[H:62])[H:63])[H:64])([H:65])[H:66]