SMIRKS
[H]OP(=O)(O[H])O[P:39]([O:38][P:35]([O:34][C:33]([C@@:32]1([H:67])[O:31][C@:30]([N:29]2:[C:25]3:[N:24]:[C:23]([H:58]):[N:22]:[C:21]([N:20]([H:72])[H:73]):[C:26]:3:[N:27]:[C:28]:2[H:59])([H:60])[C@@:49]([O:50][H:70])([H:71])[C@@:47]1([O:48][H:68])[H:69])([H:65])[H:66])(=[O:36])[O:37][H:61])(=[O:40])[O:41][H:62].[N:1](=[C:2]([N:3]([H:74])[H:75])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([H:76])[H:77])([C:10](=[O:11])[O:12][H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([H:84])[H:85])[H:86])[H:87]>>[H]OC(=O)[C@@]([H])(N([H])[C:10]([C@:8]([C:7]([C:6]([C:5]([N:4]([C:2](=[N:1][H:87])[N:3]([H:74])[H:75])[H:86])([H:84])[H:85])([H:82])[H:83])([H:80])[H:81])([N:9]([H:76])[H:77])[H:79])=[O:11])C([H])([H])O[H].[O:12]([P:39]([O:38][P:35]([O:34][C:33]([C@@:32]1([H:67])[O:31][C@:30]([N:29]2:[C:25]3:[N:24]:[C:23]([H:58]):[N:22]:[C:21]([N:20]([H:72])[H:73]):[C:26]:3:[N:27]:[C:28]:2[H:59])([H:60])[C@@:49]([O:50][H:70])([H:71])[C@@:47]1([O:48][H:68])[H:69])([H:65])[H:66])(=[O:36])[O:37][H:61])(=[O:40])[O:41][H:62])[H:78]
Derived Operators
EVODEX.1-F454 - Elemental Balance
| P | -1 |
| O | -1 |
| C | 3 |
| N | 1 |
| H | 4 |
EVODEX.1-M437 - Mass Difference
7.0657200000000016
EVODEX.1-E1263 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8:44]-[H:107].([#8:70]-[#15:71](=[#8:72])(-[#8:73])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:80]-[#6@@:79](-[#6@@:64])(-[H:132])-[#6@:81](-[#6@:62])(-[#8:82])-[H:134])>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6](-[#6](-[#8]-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].([#8:44](-[#15:71](-[#8:70])(=[#8:72])-[#8:73])-[H:107].[#8:82]-[#6@:81](-[#6@:62])(-[H:134])-[#6@@:79](-[#6@@:64])(-[#8:80])-[H:132])
EVODEX.1-C828 - Reaction Operator C
[#6:7]-[#8:9].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:36]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7])-[#6](-[H])(-[H])-[#8]-[H].[#8:9]-[#15:36]
EVODEX.1-N1039 - Reaction Operator N
[#6:7](-[#6@:5])(=[#8:8])-[#8:9]-[H:53].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:36](-[#8:35])(=[#8:37])-[#8:38]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7](-[#6@:5])=[#8:8])-[#6](-[H])(-[H])-[#8]-[H].[#8:9](-[#15:36](-[#8:35])(=[#8:37])-[#8:38])-[H:53]
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-R7748
[H][N:13]([C@@:14]([C:15]([O:16][H:51])([H:52])[H:53])([C:17](=[O:18])[O:19][H:54])[H:55])[H:56].[N:20]([C:21]1:[N:22]:[C:23]([H:58]):[N:24]:[C:25]2:[C:26]:1:[N:27]:[C:28]([H:59]):[N:29]:2[C@:30]1([H:60])[O:31][C@@:32]([C:33]([O:34][P:35](=[O:36])([O:37][H:61])[O:38][P:39](=[O:40])([O:41][H:62])[O:42][P:43](=[O:44])([O:45][H:63])[O:46][H:64])([H:65])[H:66])([H:67])[C@:47]([O:48][H:68])([H:69])[C@:49]1([O:50][H:70])[H:71])([H:72])[H:73].[N:1](=[C:2]([N:3]([H:74])[H:75])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([H:76])[H:77])([C:10](=[O:11])[O:12][H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([H:84])[H:85])[H:86])[H:87]>>[N:1](=[C:2]([N:3]([H:74])[H:75])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([H:76])[H:77])([C:10](=[O:11])[N:13]([C@@:14]([C:15]([O:16][H:51])([H:52])[H:53])([C:17](=[O:18])[O:19][H:54])[H:55])[H:56])[H:79])([H:80])[H:81])([H:82])[H:83])([H:84])[H:85])[H:86])[H:87].[O:12]([P:39]([O:38][P:35]([O:34][C:33]([C@@:32]1([H:67])[O:31][C@:30]([N:29]2:[C:25]3:[N:24]:[C:23]([H:58]):[N:22]:[C:21]([N:20]([H:72])[H:73]):[C:26]:3:[N:27]:[C:28]:2[H:59])([H:60])[C@@:49]([O:50][H:70])([H:71])[C@@:47]1([O:48][H:68])[H:69])([H:65])[H:66])(=[O:36])[O:37][H:61])(=[O:40])[O:41][H:62])[H:78].[H][O:42][P:43](=[O:44])([O:45][H:63])[O:46][H:64]