SMIRKS
[H]OP(=O)(O[H])O[P:37]([O:36][P:33]([O:32][C:31]([C@@:30]1([H:67])[O:29][C@:28]([N:27]2:[C:23]3:[N:22]:[C:21]([H:58]):[N:20]:[C:19]([N:18]([H:72])[H:73]):[C:24]:3:[N:25]:[C:26]:2[H:59])([H:60])[C@@:47]([O:48][H:70])([H:71])[C@@:45]1([O:46][H:68])[H:69])([H:65])[H:66])(=[O:34])[O:35][H:61])(=[O:38])[O:39][H:62].[N:9]([C:10](=[O:11])[C:12]([C@:13]([N:14]([H:74])[H:75])([C:15](=[O:16])[O:17][H:76])[H:77])([H:78])[H:79])([H:80])[H:81]>>[H]OC(=O)[C@@]([H])(N([H])[C:15]([C@:13]([C:12]([C:10]([N:9]([H:80])[H:81])=[O:11])([H:78])[H:79])([N:14]([H:74])[H:75])[H:77])=[O:16])[C@]([H])(O[H])C([H])([H])[H].[O:17]([P:37]([O:36][P:33]([O:32][C:31]([C@@:30]1([H:67])[O:29][C@:28]([N:27]2:[C:23]3:[N:22]:[C:21]([H:58]):[N:20]:[C:19]([N:18]([H:72])[H:73]):[C:24]:3:[N:25]:[C:26]:2[H:59])([H:60])[C@@:47]([O:48][H:70])([H:71])[C@@:45]1([O:46][H:68])[H:69])([H:65])[H:66])(=[O:34])[O:35][H:61])(=[O:38])[O:39][H:62])[H:76]
Derived Operators
EVODEX.1-F455 - Elemental Balance
| P | -1 |
| O | -1 |
| C | 4 |
| N | 1 |
| H | 6 |
EVODEX.1-M438 - Mass Difference
21.081380000000003
EVODEX.1-E1264 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8:44]-[H:108].([#8:71]-[#15:72](=[#8:73])(-[#8:74])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:81]-[#6@@:80](-[#6@@:65])(-[H:135])-[#6@:82](-[#6@:63])(-[#8:83])-[H:137])>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6@@](-[#6](-[H])(-[H])-[H])(-[#8]-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].([#8:44](-[#15:72](-[#8:71])(=[#8:73])-[#8:74])-[H:108].[#8:83]-[#6@:82](-[#6@:63])(-[H:137])-[#6@@:80](-[#6@@:65])(-[#8:81])-[H:135])
EVODEX.1-C946 - Reaction Operator C
[#6:7]-[#8:9].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:37]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])(-[H])-[H].[#8:9]-[#15:37]
EVODEX.1-N1183 - Reaction Operator N
[#6:7](-[#6@:5])(=[#8:8])-[#8:9]-[H:60].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:37](-[#8:36])(=[#8:38])-[#8:39]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7](-[#6@:5])=[#8:8])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])(-[H])-[H].[#8:9](-[#15:37](-[#8:36])(=[#8:38])-[#8:39])-[H:60]
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-R7755
[H][N:5]([C@@:4]([C@@:2]([C:1]([H:55])([H:56])[H:57])([O:3][H:49])[H:54])([C:6](=[O:7])[O:8][H:52])[H:53])[H:50].[N:18]([C:19]1:[N:20]:[C:21]([H:58]):[N:22]:[C:23]2:[C:24]:1:[N:25]:[C:26]([H:59]):[N:27]:2[C@:28]1([H:60])[O:29][C@@:30]([C:31]([O:32][P:33](=[O:34])([O:35][H:61])[O:36][P:37](=[O:38])([O:39][H:62])[O:40][P:41](=[O:42])([O:43][H:63])[O:44][H:64])([H:65])[H:66])([H:67])[C@:45]([O:46][H:68])([H:69])[C@:47]1([O:48][H:70])[H:71])([H:72])[H:73].[N:9]([C:10](=[O:11])[C:12]([C@:13]([N:14]([H:74])[H:75])([C:15](=[O:16])[O:17][H:76])[H:77])([H:78])[H:79])([H:80])[H:81]>>[C:1]([C@@:2]([O:3][H:49])([C@:4]([N:5]([C:15]([C@:13]([C:12]([C:10]([N:9]([H:80])[H:81])=[O:11])([H:78])[H:79])([N:14]([H:74])[H:75])[H:77])=[O:16])[H:50])([C:6](=[O:7])[O:8][H:52])[H:53])[H:54])([H:55])([H:56])[H:57].[O:17]([P:37]([O:36][P:33]([O:32][C:31]([C@@:30]1([H:67])[O:29][C@:28]([N:27]2:[C:23]3:[N:22]:[C:21]([H:58]):[N:20]:[C:19]([N:18]([H:72])[H:73]):[C:24]:3:[N:25]:[C:26]:2[H:59])([H:60])[C@@:47]([O:48][H:70])([H:71])[C@@:45]1([O:46][H:68])[H:69])([H:65])[H:66])(=[O:34])[O:35][H:61])(=[O:38])[O:39][H:62])[H:76].[H][O:40][P:41](=[O:42])([O:43][H:63])[O:44][H:64]