SMIRKS
[H][O:5][C:4]1([H:45])[O:3][C@:2]([C:1]([H:52])([H:53])[H:54])([H:43])[C@:10]([O:11][H:50])([H:51])[C@:8]([O:9][H:48])([H:49])[C@@:6]1([O:7][H:46])[H:47].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[P:35](=[O:36])([O:37][H:60])[O:38][H:61]>>[C:1]([C@:2]1([H:43])[O:3][C@@:4]([O:5][P:35](=[O:36])([O:37][H:60])[O:38][H:61])([H:45])[C@:6]([O:7][H:46])([H:47])[C@@:8]([O:9][H:48])([H:49])[C@@:10]1([O:11][H:50])[H:51])([H:52])([H:53])[H:54]
Derived Operators
EVODEX.1-F125 - Elemental Balance
| P | -2 |
| O | -10 |
| C | -10 |
| N | -5 |
| H | -15 |
EVODEX.1-M11 - Mass Difference
-427.02955
EVODEX.1-E763 - Reaction Operator E
[#8:3]-[#6:4](-[#8:5]-[H])(-[H:45])-[#6@:6].[#7](-[#6]1:[#7]:[#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]-[#15:35](=[#8:36])(-[#8:37])-[#8:38])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#8:3]-[#6@@:4](-[#8:5]-[#15:35](=[#8:36])(-[#8:37])-[#8:38])(-[H:45])-[#6@:6]
EVODEX.1-C1079 - Reaction Operator C
[H]-[#8:5]-[#6:4]-[#6@@:6]-[#6@:8]-[#6@:10].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:35]>>[#8:5](-[#6@@:4]-[#6@:6]-[#6@@:8]-[#6@@:10])-[#15:35]
EVODEX.1-N1644 - Reaction Operator N
[H]-[#8:5]-[#6:4]1(-[H:45])-[#8:3]-[#6@:2]-[#6@:10](-[#8:11])(-[H:51])-[#6@:8](-[#8:9])(-[H:49])-[#6@@:6]-1(-[#8:7])-[H:47].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:35](=[#8:36])(-[#8:37])-[#8:38]>>[#8:3]1-[#6@:2]-[#6@:10](-[#6@:8](-[#6@@:6](-[#6@:4]-1(-[#8:5]-[#15:35](=[#8:36])(-[#8:37])-[#8:38])-[H:45])(-[#8:7])-[H:47])(-[#8:9])-[H:49])(-[#8:11])-[H:51]
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-R4072
[H][O:5][C:4]1([H:45])[O:3][C@:2]([C:1]([H:52])([H:53])[H:54])([H:43])[C@:10]([O:11][H:50])([H:51])[C@:8]([O:9][H:48])([H:49])[C@@:6]1([O:7][H:46])[H:47].[N:12]([C:13]1:[N:14]:[C:15]([H:55]):[N:16]:[C:17]2:[C:18]:1:[N:19]:[C:20]([H:56]):[N:21]:2[C@:22]1([H:57])[O:23][C@@:24]([C:25]([O:26][P:27](=[O:28])([O:29][H:58])[O:30][P:31](=[O:32])([O:33][H:59])[O:34][P:35](=[O:36])([O:37][H:60])[O:38][H:61])([H:62])[H:63])([H:64])[C@:39]([O:40][H:65])([H:66])[C@:41]1([O:42][H:67])[H:68])([H:69])[H:70]>>[C:1]([C@:2]1([H:43])[O:3][C@@:4]([O:5][P:35](=[O:36])([O:37][H:60])[O:38][H:61])([H:45])[C@:6]([O:7][H:46])([H:47])[C@@:8]([O:9][H:48])([H:49])[C@@:10]1([O:11][H:50])[H:51])([H:52])([H:53])[H:54].[H][O:34][P:31]([O:30][P:27]([O:26][C:25]([C@@:24]1([H:64])[O:23][C@:22]([N:21]2:[C:17]3:[N:16]:[C:15]([H:55]):[N:14]:[C:13]([N:12]([H:69])[H:70]):[C:18]:3:[N:19]:[C:20]:2[H:56])([H:57])[C@@:41]([O:42][H:67])([H:68])[C@@:39]1([O:40][H:65])[H:66])([H:62])[H:63])(=[O:28])[O:29][H:58])(=[O:32])[O:33][H:59]