SMIRKS
[C:1]([C:2]([C:3]([N:4]([H:50])[H:51])([H:52])[H:53])([C:5](=[O:6])[O:7][H:54])[H:55])([H:56])([H:57])[H:58]>>[H]OC(=O)[C@@]([H])(N([H])[C:5]([C:2]([C:1]([H:56])([H:57])[H:58])([C:3]([N:4]([H:50])[H:51])([H:52])[H:53])[H:55])=[O:6])C([H])([H])C1:C([H]):N:C([H]):N:1[H].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])[O:7][H:54])O[C@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1
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-R7564
[C:1]([C:2]([C:3]([N:4]([H:50])[H:51])([H:52])[H:53])([C:5](=[O:6])[O:7][H:54])[H:55])([H:56])([H:57])[H:58].[N:19]([C:20]1:[N:21]:[C:22]([H:59]):[N:23]:[C:24]2:[C:25]:1:[N:26]:[C:27]([H:60]):[N:28]:2[C@:29]1([H:61])[O:30][C@@:31]([C:32]([O:33][P:34](=[O:35])([O:36][H:62])[O:37][P:38](=[O:39])([O:40][H:63])[O:41][P:42](=[O:43])([O:44][H:64])[O:45][H:65])([H:66])[H:67])([H:68])[C@:46]([O:47][H:69])([H:70])[C@:48]1([O:49][H:71])[H:72])([H:73])[H:74].[H][N:8]([C@@:9]([C:10]([C:11]1:[C:12]([H:75]):[N:13]:[C:14]([H:76]):[N:15]:1[H:77])([H:78])[H:79])([C:16](=[O:17])[O:18][H:80])[H:81])[H:82]>>[C:1]([C:2]([C:3]([N:4]([H:50])[H:51])([H:52])[H:53])([C:5](=[O:6])[N:8]([C@@:9]([C:10]([C:11]1:[C:12]([H:75]):[N:13]:[C:14]([H:76]):[N:15]:1[H:77])([H:78])[H:79])([C:16](=[O:17])[O:18][H:80])[H:81])[H:82])[H:55])([H:56])([H:57])[H:58].[H][O:41][P:42](=[O:43])([O:44][H:64])[O:45][H:65].[O:7]([P:38]([O:37][P:34]([O:33][C:32]([C@:31]1([H:68])[O:30][C@@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:59]):[N:21]:[C:20]([N:19]([H:73])[H:74]):[C:25]:3:[N:26]:[C:27]:2[H:60])([H:61])[C@:48]([O:49][H:71])([H:72])[C@:46]1([O:47][H:69])[H:70])([H:66])[H:67])(=[O:35])[O:36][H:62])(=[O:39])[O:40][H:63])[H:54]