SMIRKS
[N:1]([C:2]([C:3]([C:4]([C:5](=[O:6])[O:7][H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([H:57])[H:58].[H]OP(=O)(O[H])O[P:38]([O:37][P:34]([O:33][C:32]([C@@:31]1([H:78])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:69]):[N:21]([H:68]):[C:20](=[O:19]):[C:25]:3:[N:26]:[C:27]:2[H:70])([H:71])[C@@:48]([O:49][H:81])([H:82])[C@@:46]1([O:47][H:79])[H:80])([H:76])[H:77])(=[O:35])[O:36][H:72])(=[O:39])[O:40][H:73]>>[H]OC(=O)[C@@]([H])(N([H])[C:5]([C:4]([C:3]([C:2]([N:1]([H:57])[H:58])([H:55])[H:56])([H:53])[H:54])([H:51])[H:52])=[O:6])C([H])([H])C1:C([H]):N:C([H]):N:1[H].[O:7]([P:38]([O:37][P:34]([O:33][C:32]([C@@:31]1([H:78])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:69]):[N:21]([H:68]):[C:20](=[O:19]):[C:25]:3:[N:26]:[C:27]:2[H:70])([H:71])[C@@:48]([O:49][H:81])([H:82])[C@@:46]1([O:47][H:79])[H:80])([H:76])[H:77])(=[O:35])[O:36][H:72])(=[O:39])[O:40][H:73])[H:50]
Derived Operators
EVODEX.1-F556 - Elemental Balance
| P | -1 |
| O | -2 |
| C | 6 |
| N | 3 |
| H | 6 |
EVODEX.1-M173 - Mass Difference
57.092679999999994
EVODEX.1-E1379 - Reaction Operator E
[#6:8](-[#6@:6])(=[#8:9])-[#8:10]-[H:64].([#8:40]-[#15:41](=[#8:42])(-[#8:43])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:50]-[#6@@:49](-[#6@@:34])(-[H:87])-[#6@:51](-[#6@:32])(-[#8:52])-[H:89])>>[#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](-[#15:41](-[#8:40])(=[#8:42])-[#8:43])-[H:64].[#8:52]-[#6@:51](-[#6@:32])(-[H:89])-[#6@@:49](-[#6@@:34])(-[#8:50])-[H:87])
EVODEX.1-C797 - Reaction Operator C
[#6:21]-[#8:23].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:43]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:21])-[#6](-[H])(-[H])-[#6]1:[#7]:[#6](-[H]):[#7](-[H]):[#6]:1-[H].[#8:23]-[#15:43]
EVODEX.1-N1008 - Reaction Operator N
[#6:21](-[#6@@:13])(=[#8:22])-[#8:23]-[H:62].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:43](-[#8:42])(=[#8:44])-[#8:45]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:21](-[#6@@:13])=[#8:22])-[#6](-[H])(-[H])-[#6]1:[#7]:[#6](-[H]):[#7](-[H]):[#6]:1-[H].[#8:23](-[#15:43](-[#8:42])(=[#8:44])-[#8:45])-[H:62]
EVODEX.1-Em25 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
EVODEX.1-Nm25 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
Source Full Reactions
EVODEX.1-R7588
[N:1]([C:2]([C:3]([C:4]([C:5](=[O:6])[O:7][H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([H:57])[H:58].[H][N:8]([C@@:9]([C:10]([C:11]1:[C:12]([H:59]):[N:13]:[C:14]([H:60]):[N:15]:1[H:61])([H:62])[H:63])([C:16](=[O:17])[O:18][H:64])[H:65])[H:66].[O:19]=[C:20]1:[N:21]([H:68]):[C:22]([H:69]):[N:23]:[C:24]2:[C:25]:1:[N:26]:[C:27]([H:70]):[N:28]:2[C@:29]1([H:71])[O:30][C@@:31]([C:32]([O:33][P:34](=[O:35])([O:36][H:72])[O:37][P:38](=[O:39])([O:40][H:73])[O:41][P:42](=[O:43])([O:44][H:74])[O:45][H:75])([H:76])[H:77])([H:78])[C@:46]([O:47][H:79])([H:80])[C@:48]1([O:49][H:81])[H:82]>>[N:1]([C:2]([C:3]([C:4]([C:5](=[O:6])[N:8]([C@@:9]([C:10]([C:11]1:[C:12]([H:59]):[N:13]:[C:14]([H:60]):[N:15]:1[H:61])([H:62])[H:63])([C:16](=[O:17])[O:18][H:64])[H:65])[H:66])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([H:57])[H:58].[H][O:41][P:42](=[O:43])([O:44][H:74])[O:45][H:75].[O:7]([P:38]([O:37][P:34]([O:33][C:32]([C@@:31]1([H:78])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:69]):[N:21]([H:68]):[C:20](=[O:19]):[C:25]:3:[N:26]:[C:27]:2[H:70])([H:71])[C@@:48]([O:49][H:81])([H:82])[C@@:46]1([O:47][H:79])[H:80])([H:76])[H:77])(=[O:35])[O:36][H:72])(=[O:39])[O:40][H:73])[H:50]