SMIRKS
[H][N:8]([C@@:7]([C:6]([C:5]1:[C:4]([H:50]):[N:3]:[C:2]([C:1]([H:58])([H:59])[H:60]):[N:12]:1[H:57])([H:55])[H:56])([C:9](=[O:10])[O:11][H:53])[H:54])[H:51].[H]OP(=O)(O[H])OP(=O)(O[H])O[P:34]([O:33][C:32]([C@@:31]1([H:77])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:68]):[N:21]:[C:20]([N:19]([H:82])[H:83]):[C:25]:3:[N:26]:[C:27]:2[H:69])([H:70])[C@@:48]([O:49][H:80])([H:81])[C@@:46]1([O:47][H:78])[H:79])([H:75])[H:76])(=[O:35])[O:36][H:71]>>[H]N([H])C([H])([H])C([H])([H])C(=O)[N:8]([C@@:7]([C:6]([C:5]1:[C:4]([H:50]):[N:3]:[C:2]([C:1]([H:58])([H:59])[H:60]):[N:12]:1[H:57])([H:55])[H:56])([C:9](=[O:10])[O:11][H:53])[H:54])[H:51].[H]O[P:34]([O:33][C:32]([C@@:31]1([H:77])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:68]):[N:21]:[C:20]([N:19]([H:82])[H:83]):[C:25]:3:[N:26]:[C:27]:2[H:69])([H:70])[C@@:48]([O:49][H:80])([H:81])[C@@:46]1([O:47][H:78])[H:79])([H:75])[H:76])(=[O:35])[O:36][H:71]
Derived Operators
EVODEX.1-F449 - Elemental Balance
| P | -2 |
| O | -5 |
| C | 3 |
| N | 1 |
| H | 3 |
EVODEX.1-M432 - Mass Difference
-88.89551
EVODEX.1-E1258 - Reaction Operator E
([#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:41]-[#6@@:40](-[#6@@:25])(-[H:58])-[#6@:42](-[#6@:23])(-[#8:43])-[H:60]).[#7:7](-[#6@@:8])(-[H:77])-[H]>>[#7](-[#6](-[#6](-[#6](=[#8])-[#7:7](-[#6@@:8])-[H:77])(-[H])-[H])(-[H])-[H])(-[H])-[H].([#8]-[H].[#8:43]-[#6@:42](-[#6@:23])(-[H:60])-[#6@@:40](-[#6@@:25])(-[#8:41])-[H:58])
EVODEX.1-C798 - Reaction Operator C
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8].[H]-[#7:7]>>[H]-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7:7].[H]-[#8]
EVODEX.1-N1009 - Reaction Operator N
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8].[H]-[#7:7](-[#6@@:8])-[H:77]>>[H]-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7:7](-[#6@@:8])-[H:77].[H]-[#8]
Source Full Reactions
EVODEX.1-R7573
[H][N:8]([C@@:7]([C:6]([C:5]1:[C:4]([H:50]):[N:3]:[C:2]([C:1]([H:58])([H:59])[H:60]):[N:12]:1[H:57])([H:55])[H:56])([C:9](=[O:10])[O:11][H:53])[H:54])[H:51].[N:13]([C:14]([C:15]([C:16](=[O:17])[O:18][H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67].[N:19]([C:20]1:[N:21]:[C:22]([H:68]):[N:23]:[C:24]2:[C:25]:1:[N:26]:[C:27]([H:69]):[N:28]:2[C@:29]1([H:70])[O:30][C@@:31]([C:32]([O:33][P:34](=[O:35])([O:36][H:71])[O:37][P:38](=[O:39])([O:40][H:72])[O:41][P:42](=[O:43])([O:44][H:73])[O:45][H:74])([H:75])[H:76])([H:77])[C@:46]([O:47][H:78])([H:79])[C@:48]1([O:49][H:80])[H:81])([H:82])[H:83]>>[C:1]([C:2]1:[N:3]:[C:4]([H:50]):[C:5]([C:6]([C@:7]([N:8]([C:16]([C:15]([C:14]([N:13]([H:66])[H:67])([H:64])[H:65])([H:62])[H:63])=[O:17])[H:51])([C:9](=[O:10])[O:11][H:53])[H:54])([H:55])[H:56]):[N:12]:1[H:57])([H:58])([H:59])[H:60].[O:18]([P:34]([O:33][C:32]([C@@:31]1([H:77])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:68]):[N:21]:[C:20]([N:19]([H:82])[H:83]):[C:25]:3:[N:26]:[C:27]:2[H:69])([H:70])[C@@:48]([O:49][H:80])([H:81])[C@@:46]1([O:47][H:78])[H:79])([H:75])[H:76])(=[O:35])[O:36][H:71])[H:61].[H][O:37][P:38](=[O:39])([O:40][H:72])[O:41][P:42](=[O:43])([O:44][H:73])[O:45][H:74]