SMIRKS
[H]O[C:6]([C@:4]([C:2]([C:1]([H:55])([H:56])[H:57])([C:3]([H:47])([H:48])[H:49])[H:54])([N:5]([H:50])[H:51])[H:53])=[O:7].[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:38][P:39](=[O:40])([O:41][H:63])[O:42][H:64]>>[H]OC(=O)[C@@]([H])(N([H])[C:6]([C@:4]([C:2]([C:1]([H:55])([H:56])[H:57])([C:3]([H:47])([H:48])[H:49])[H:54])([N:5]([H:50])[H:51])[H:53])=[O:7])C([H])([H])O[H].[H][O:38][P:39](=[O:40])([O:41][H:63])[O:42][H:64]
Derived Operators
EVODEX.1-F447 - Elemental Balance
| P | -2 |
| O | -7 |
| C | -7 |
| N | -4 |
| H | -8 |
EVODEX.1-M430 - Mass Difference
-321.98694
EVODEX.1-E1256 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8]-[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])-[#8:74]-[#15:75])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6](-[#6](-[#8]-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:74](-[#15:75])-[H]
EVODEX.1-C838 - Reaction Operator C
[H]-[#8]-[#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])-[#8:38]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:6])-[#6](-[H])(-[H])-[#8]-[H].[H]-[#8:38]
EVODEX.1-N1049 - Reaction Operator N
[H]-[#8]-[#6:6](-[#6@:4])=[#8:7].[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])-[#8:38]-[#15:39]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:6](-[#6@:4])=[#8:7])-[#6](-[H])(-[H])-[#8]-[H].[H]-[#8:38]-[#15:39]
EVODEX.1-Em23 - Reaction Operator Em
[H]-[#8]-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:75]-[#15:76]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[H]-[#8:75]-[#15:76]
EVODEX.1-Nm23 - Reaction Operator Nm
[H]-[#8]-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:75]-[#15:76]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[H]-[#8:75]-[#15:76]
Source Full Reactions
EVODEX.1-R7845
[C:1]([C:2]([C:3]([H:47])([H:48])[H:49])([C@:4]([N:5]([H:50])[H:51])([C:6](=[O:7])[O:8][H:52])[H:53])[H:54])([H:55])([H:56])[H:57].[N:16]([C:17]1:[N:18]:[C:19]([H:58]):[N:20]:[C:21]2:[C:22]:1:[N:23]:[C:24]([H:59]):[N:25]:2[C@:26]1([H:60])[O:27][C@@:28]([C:29]([O:30][P:31](=[O:32])([O:33][H:61])[O:34][P:35](=[O:36])([O:37][H:62])[O:38][P:39](=[O:40])([O:41][H:63])[O:42][H:64])([H:65])[H:66])([H:67])[C@:43]([O:44][H:68])([H:69])[C@:45]1([O:46][H:70])[H:71])([H:72])[H:73].[H][N:9]([C@@:10]([C:11]([O:12][H:74])([H:75])[H:76])([C:13](=[O:14])[O:15][H:77])[H:78])[H:79]>>[C:1]([C:2]([C:3]([H:47])([H:48])[H:49])([C@:4]([N:5]([H:50])[H:51])([C:6](=[O:7])[N:9]([C@@:10]([C:11]([O:12][H:74])([H:75])[H:76])([C:13](=[O:14])[O:15][H:77])[H:78])[H:79])[H:53])[H:54])([H:55])([H:56])[H:57].[H][O:38][P:39](=[O:40])([O:41][H:63])[O:42][H:64].[O:8]([P:35]([O:34][P:31]([O:30][C:29]([C@@:28]1([H:67])[O:27][C@:26]([N:25]2:[C:21]3:[N:20]:[C:19]([H:58]):[N:18]:[C:17]([N:16]([H:72])[H:73]):[C:22]:3:[N:23]:[C:24]:2[H:59])([H:60])[C@@:45]([O:46][H:70])([H:71])[C@@:43]1([O:44][H:68])[H:69])([H:65])[H:66])(=[O:32])[O:33][H:61])(=[O:36])[O:37][H:62])[H:52]