SMIRKS
[H][N:3]([C@@:2]([C:1]([H:52])([H:53])[H:54])([C:4](=[O:5])[O:6][H:50])[H:51])[H:48].[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:39][P:40](=[O:41])([O:42][H:60])[O:43][H:61]>>[H]N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)[N:3]([C@@:2]([C:1]([H:52])([H:53])[H:54])([C:4](=[O:5])[O:6][H:50])[H:51])[H:48])N([H])[H].[H][O:39][P:40](=[O:41])([O:42][H:60])[O:43][H:61]
Derived Operators
EVODEX.1-F554 - Elemental Balance
| P | -2 |
| O | -7 |
| C | -5 |
| N | -3 |
| H | -5 |
EVODEX.1-M524 - Mass Difference
-280.96035
EVODEX.1-E1375 - Reaction Operator E
[#7:11](-[#6@@:12])(-[H:67])-[H].[#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])-[#8:48]-[#15:49])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#7](-[#6](=[#8])-[#6](-[#6](-[#6@](-[#7](-[H])-[H])(-[#6](=[#8])-[#7:11](-[#6@@:12])-[H:67])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H].[#8:48](-[#15:49])-[H]
EVODEX.1-C840 - Reaction Operator C
[H]-[#7:6].[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])-[#8:42]>>[H]-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:6])-[#7](-[H])-[H].[H]-[#8:42]
EVODEX.1-N1051 - Reaction Operator N
[H]-[#7:6](-[#6@@:5])-[H:54].[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])-[#8:42]-[#15:43]>>[H]-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:6](-[#6@@:5])-[H:54])-[#7](-[H])-[H].[H]-[#8:42]-[#15:43]
EVODEX.1-Em27 - Reaction Operator Em
[H]-[#7:1]-[#6:2].[#8]-[#15](=[#8])(-[#8])-[#8:43]-[#15:44]>>[#6]-[#6](=[#8])-[#7:1]-[#6:2].[H]-[#8:43]-[#15:44]
EVODEX.1-Nm27 - Reaction Operator Nm
[H]-[#7:1]-[#6:2].[#8]-[#15](=[#8])(-[#8])-[#8:43]-[#15:44]>>[#6]-[#6](=[#8])-[#7:1]-[#6:2].[H]-[#8:43]-[#15:44]
Source Full Reactions
EVODEX.1-R7846
[H][N:3]([C@@:2]([C:1]([H:52])([H:53])[H:54])([C:4](=[O:5])[O:6][H:50])[H:51])[H:48].[N:17]([C:18]1:[N:19]:[C:20]([H:55]):[N:21]:[C:22]2:[C:23]:1:[N:24]:[C:25]([H:56]):[N:26]:2[C@:27]1([H:57])[O:28][C@@:29]([C:30]([O:31][P:32](=[O:33])([O:34][H:58])[O:35][P:36](=[O:37])([O:38][H:59])[O:39][P:40](=[O:41])([O:42][H:60])[O:43][H:61])([H:62])[H:63])([H:64])[C@:44]([O:45][H:65])([H:66])[C@:46]1([O:47][H:67])[H:68])([H:69])[H:70].[N:7]([C:8](=[O:9])[C:10]([C:11]([C@:12]([N:13]([H:71])[H:72])([C:14](=[O:15])[O:16][H:73])[H:74])([H:75])[H:76])([H:77])[H:78])([H:79])[H:80]>>[C:1]([C@:2]([N:3]([C:14]([C@:12]([C:11]([C:10]([C:8]([N:7]([H:79])[H:80])=[O:9])([H:77])[H:78])([H:75])[H:76])([N:13]([H:71])[H:72])[H:74])=[O:15])[H:48])([C:4](=[O:5])[O:6][H:50])[H:51])([H:52])([H:53])[H:54].[O:16]([P:36]([O:35][P:32]([O:31][C:30]([C@@:29]1([H:64])[O:28][C@:27]([N:26]2:[C:22]3:[N:21]:[C:20]([H:55]):[N:19]:[C:18]([N:17]([H:69])[H:70]):[C:23]:3:[N:24]:[C:25]:2[H:56])([H:57])[C@@:46]([O:47][H:67])([H:68])[C@@:44]1([O:45][H:65])[H:66])([H:62])[H:63])(=[O:33])[O:34][H:58])(=[O:37])[O:38][H:59])[H:73].[H][O:39][P:40](=[O:41])([O:42][H:60])[O:43][H:61]