SMIRKS
[H][N:5]([C:4]([C:3]([C:2](=[C:1]([H:57])[H:58])[H:56])([H:54])[H:55])([C:6](=[O:7])[O:8][H:52])[H:53])[H:50].[N:9]([C@@:10]([C:11]([C:12]([C:13](=[O:14])[O:15][H:75])([H:76])[H:77])([H:78])[H:79])([C:16](=[O:17])[O:18][H:80])[H:81])([H:82])[H:83]>>[C:1](=[C:2]([C:3]([C:4]([N:5]([C:13]([C:12]([C:11]([C@:10]([N:9]([H:82])[H:83])([C:16](=[O:17])[O:18][H:80])[H:81])([H:78])[H:79])([H:76])[H:77])=[O:14])[H:50])([C:6](=[O:7])[O:8][H:52])[H:53])([H:54])[H:55])[H:56])([H:57])[H:58].[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:15][H:75]
Derived Operators
EVODEX.1-F112 - Elemental Balance
| P | 2 |
| O | 9 |
| C | 10 |
| N | 5 |
| H | 13 |
EVODEX.1-M32 - Mass Difference
409.01899
EVODEX.1-E720 - Reaction Operator E
[#7:11]-[#6@@:12](-[#6:13]-[#6:14]-[#6:15](=[#8:16])-[#8:17]-[H:52])(-[#6:18])-[H:58].[#7:1](-[#6:2])(-[H:70])-[H]>>[#7:1](-[#6:2])(-[#6:15](-[#6:14]-[#6:13]-[#6@:12](-[#7:11])(-[#6:18])-[H:58])=[#8:16])-[H:70].[#8:17](-[#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:52]
EVODEX.1-C173 - Reaction Operator C
[H]-[#7:1].([#6:15]-[#8:17].[#6@@:6])>>([#7:1]-[#6:15].[#6@: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])-[#8:17]
EVODEX.1-N1167 - Reaction Operator N
[H]-[#7:5](-[#6:4])-[H:50].[#7:9]-[#6@@:10](-[#6:11]-[#6:12]-[#6:13](=[#8:14])-[#8:15]-[H:75])(-[#6:16])-[H:81]>>[#6:4]-[#7:5](-[#6:13](-[#6:12]-[#6:11]-[#6@:10](-[#7:9])(-[#6:16])-[H:81])=[#8:14])-[H:50].[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]-[H:75]
EVODEX.1-Em41 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:49]-[#6:48]>>[#6:40]-[#6:42](=[#8:43])-[#7:49]-[#6:48].[#8]-[#15](=[#8])(-[#8])-[#8:44]
EVODEX.1-Nm46 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:49]-[#6:48]>>[#6:40]-[#6:42](=[#8:43])-[#7:49]-[#6:48].[#8]-[#15](=[#8])(-[#8])-[#8:44]
Source Full Reactions
EVODEX.1-R7683
[H][N:5]([C:4]([C:3]([C:2](=[C:1]([H:57])[H:58])[H:56])([H:54])[H:55])([C:6](=[O:7])[O:8][H:52])[H:53])[H:50].[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].[N:9]([C@@:10]([C:11]([C:12]([C:13](=[O:14])[O:15][H:75])([H:76])[H:77])([H:78])[H:79])([C:16](=[O:17])[O:18][H:80])[H:81])([H:82])[H:83]>>[C:1](=[C:2]([C:3]([C:4]([N:5]([C:13]([C:12]([C:11]([C@:10]([N:9]([H:82])[H:83])([C:16](=[O:17])[O:18][H:80])[H:81])([H:78])[H:79])([H:76])[H:77])=[O:14])[H:50])([C:6](=[O:7])[O:8][H:52])[H:53])([H:54])[H:55])[H:56])([H:57])[H:58].[O:15]([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:75].[H][O:41][P:42](=[O:43])([O:44][H:64])[O:45][H:65]