SMIRKS
[N:1]([C:2](=[O:3])[C:4]([C:5]([C@:6]([N:7]([H:62])[H:63])([C:8](=[O:9])[O:10][H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71]>>[H]OC(=O)[C@@]([H])(N([H])[C:8]([C@:6]([C:5]([C:4]([C:2]([N:1]([H:70])[H:71])=[O:3])([H:68])[H:69])([H:66])[H:67])([N:7]([H:62])[H:63])[H:65])=[O:9])C([H])([H])C1:N:C([H]):N([H]):C:1[H].[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:10][H:64]
Derived Operators
EVODEX.1-F557 - Elemental Balance
| P | 2 |
| O | 11 |
| C | 16 |
| N | 8 |
| H | 22 |
EVODEX.1-M525 - Mass Difference
564.08856
EVODEX.1-E1380 - Reaction Operator E
[#6:8](-[#6@:6])(=[#8:9])-[#8:10]-[H:64]>>[#6:8](-[#6@:6])(=[#8:9])-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#7](-[H]):[#6](-[H]):[#7]:1)(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:10](-[#15](-[#8]-[#15](-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6]3:[#7]:[#6](-[H]):[#7]:[#6](-[#7](-[H])-[H]):[#6]:3:[#7]:[#6]:2-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H])(=[#8])-[#8]-[H])(=[#8])-[#8]-[H])-[H:64]
EVODEX.1-C796 - Reaction Operator C
[#6:8]-[#8:10]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:8])-[#6](-[H])(-[H])-[#6]1:[#7]:[#6](-[H]):[#7](-[H]):[#6]:1-[H].[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])-[#8:10]
EVODEX.1-N1007 - Reaction Operator N
[#6:8](-[#6@:6])(=[#8:9])-[#8:10]-[H:64]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:8](-[#6@:6])=[#8:9])-[#6](-[H])(-[H])-[#6]1:[#7]:[#6](-[H]):[#7](-[H]):[#6]:1-[H].[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])-[#8:10]-[H:64]
EVODEX.1-Em21 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:44]
EVODEX.1-Nm21 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:44]
Source Full Reactions
EVODEX.1-R7764
[H][N:11]([C@@:12]([C:13]([C:14]1:[C:15]([H:53]):[N:16]([H:54]):[C:17]([H:55]):[N:18]:1)([H:56])[H:57])([C:19](=[O:20])[O:21][H:58])[H:59])[H:60].[N:1]([C:2](=[O:3])[C:4]([C:5]([C@:6]([N:7]([H:62])[H:63])([C:8](=[O:9])[O:10][H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71].[N:22]([C:23]1:[N:24]:[C:25]([H:72]):[N:26]:[C:27]2:[C:28]:1:[N:29]:[C:30]([H:73]):[N:31]:2[C@:32]1([H:74])[O:33][C@@:34]([C:35]([O:36][P:37](=[O:38])([O:39][H:75])[O:40][P:41](=[O:42])([O:43][H:76])[O:44][P:45](=[O:46])([O:47][H:77])[O:48][H:78])([H:79])[H:80])([H:81])[C@:49]([O:50][H:82])([H:83])[C@:51]1([O:52][H:84])[H:85])([H:86])[H:87]>>[N:1]([C:2](=[O:3])[C:4]([C:5]([C@:6]([N:7]([H:62])[H:63])([C:8](=[O:9])[N:11]([C@@:12]([C:13]([C:14]1:[C:15]([H:53]):[N:16]([H:54]):[C:17]([H:55]):[N:18]:1)([H:56])[H:57])([C:19](=[O:20])[O:21][H:58])[H:59])[H:60])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71].[O:10]([P:41]([O:40][P:37]([O:36][C:35]([C@@:34]1([H:81])[O:33][C@:32]([N:31]2:[C:27]3:[N:26]:[C:25]([H:72]):[N:24]:[C:23]([N:22]([H:86])[H:87]):[C:28]:3:[N:29]:[C:30]:2[H:73])([H:74])[C@@:51]([O:52][H:84])([H:85])[C@@:49]1([O:50][H:82])[H:83])([H:79])[H:80])(=[O:38])[O:39][H:75])(=[O:42])[O:43][H:76])[H:64].[H][O:44][P:45](=[O:46])([O:47][H:77])[O:48][H:78]