SMIRKS
[N:1]([C:2]([C:3]([C@:4]([N:5]([H:51])[H:52])([C:6](=[O:7])[O:8][H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60].[H]OP(=O)(O[H])O[P:39]([O:38][P:35]([O:34][C:33]([C@@:32]1([H:70])[O:31][C@:30]([N:29]2:[C:25]3:[N:24]:[C:23]([H:61]):[N:22]:[C:21]([N:20]([H:75])[H:76]):[C:26]:3:[N:27]:[C:28]:2[H:62])([H:63])[C@@:49]([O:50][H:73])([H:74])[C@@:47]1([O:48][H:71])[H:72])([H:68])[H:69])(=[O:36])[O:37][H:64])(=[O:40])[O:41][H:65]>>[H]OC(=O)[C@@]([H])(N([H])[C:6]([C@:4]([C:3]([C:2]([N:1]([H:59])[H:60])([H:57])[H:58])([H:55])[H:56])([N:5]([H:51])[H:52])[H:54])=[O:7])C([H])([H])C1:C([H]):N:C([H]):N:1[H].[O:8]([P:39]([O:38][P:35]([O:34][C:33]([C@@:32]1([H:70])[O:31][C@:30]([N:29]2:[C:25]3:[N:24]:[C:23]([H:61]):[N:22]:[C:21]([N:20]([H:75])[H:76]):[C:26]:3:[N:27]:[C:28]:2[H:62])([H:63])[C@@:49]([O:50][H:73])([H:74])[C@@:47]1([O:48][H:71])[H:72])([H:68])[H:69])(=[O:36])[O:37][H:64])(=[O:40])[O:41][H:65])[H:53]
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-R7570
[N:1]([C:2]([C:3]([C@:4]([N:5]([H:51])[H:52])([C:6](=[O:7])[O:8][H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60].[N:20]([C:21]1:[N:22]:[C:23]([H:61]):[N:24]:[C:25]2:[C:26]:1:[N:27]:[C:28]([H:62]):[N:29]:2[C@:30]1([H:63])[O:31][C@@:32]([C:33]([O:34][P:35](=[O:36])([O:37][H:64])[O:38][P:39](=[O:40])([O:41][H:65])[O:42][P:43](=[O:44])([O:45][H:66])[O:46][H:67])([H:68])[H:69])([H:70])[C@:47]([O:48][H:71])([H:72])[C@:49]1([O:50][H:73])[H:74])([H:75])[H:76].[H][N:9]([C@@:10]([C:11]([C:12]1:[C:13]([H:77]):[N:14]:[C:15]([H:78]):[N:16]:1[H:79])([H:80])[H:81])([C:17](=[O:18])[O:19][H:82])[H:83])[H:84]>>[N:1]([C:2]([C:3]([C@:4]([N:5]([H:51])[H:52])([C:6](=[O:7])[N:9]([C@@:10]([C:11]([C:12]1:[C:13]([H:77]):[N:14]:[C:15]([H:78]):[N:16]:1[H:79])([H:80])[H:81])([C:17](=[O:18])[O:19][H:82])[H:83])[H:84])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60].[H][O:42][P:43](=[O:44])([O:45][H:66])[O:46][H:67].[O:8]([P:39]([O:38][P:35]([O:34][C:33]([C@@:32]1([H:70])[O:31][C@:30]([N:29]2:[C:25]3:[N:24]:[C:23]([H:61]):[N:22]:[C:21]([N:20]([H:75])[H:76]):[C:26]:3:[N:27]:[C:28]:2[H:62])([H:63])[C@@:49]([O:50][H:73])([H:74])[C@@:47]1([O:48][H:71])[H:72])([H:68])[H:69])(=[O:36])[O:37][H:64])(=[O:40])[O:41][H:65])[H:53]