SMIRKS
[H]OP(=O)(O[H])O[P:38]([O:37][P:34]([O:33][C:32]([C@@:31]1([H:68])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:59]):[N:21]:[C:20]([N:19]([H:73])[H:74]):[C:25]:3:[N:26]:[C:27]:2[H:60])([H:61])[C@@:48]([O:49][H:71])([H:72])[C@@:46]1([O:47][H:69])[H:70])([H:66])[H:67])(=[O:35])[O:36][H:62])(=[O:39])[O:40][H:63].[N:9]([C:10](=[O:11])[C:12]([C:13]([C@:14]([N:15]([H:75])[H:76])([C:16](=[O:17])[O:18][H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84]>>[H]OC(=O)[C@@]([H])(N([H])[C:16]([C@:14]([C:13]([C:12]([C:10]([N:9]([H:83])[H:84])=[O:11])([H:81])[H:82])([H:79])[H:80])([N:15]([H:75])[H:76])[H:78])=[O:17])[C@]([H])(O[H])C([H])([H])[H].[O:18]([P:38]([O:37][P:34]([O:33][C:32]([C@@:31]1([H:68])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:59]):[N:21]:[C:20]([N:19]([H:73])[H:74]):[C:25]:3:[N:26]:[C:27]:2[H:60])([H:61])[C@@:48]([O:49][H:71])([H:72])[C@@:46]1([O:47][H:69])[H:70])([H:66])[H:67])(=[O:35])[O:36][H:62])(=[O:39])[O:40][H:63])[H:77]
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-R7767
[H][N:5]([C@@:4]([C@@:2]([C:1]([H:56])([H:57])[H:58])([O:3][H:50])[H:55])([C:6](=[O:7])[O:8][H:53])[H:54])[H:51].[N:19]([C:20]1:[N:21]:[C:22]([H:59]):[N:23]:[C:24]2:[C:25]:1:[N:26]:[C:27]([H:60]):[N:28]:2[C@:29]1([H:61])[O:30][C@@:31]([C:32]([O:33][P:34](=[O:35])([O:36][H:62])[O:37][P:38](=[O:39])([O:40][H:63])[O:41][P:42](=[O:43])([O:44][H:64])[O:45][H:65])([H:66])[H:67])([H:68])[C@:46]([O:47][H:69])([H:70])[C@:48]1([O:49][H:71])[H:72])([H:73])[H:74].[N:9]([C:10](=[O:11])[C:12]([C:13]([C@:14]([N:15]([H:75])[H:76])([C:16](=[O:17])[O:18][H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84]>>[C:1]([C@@:2]([O:3][H:50])([C@:4]([N:5]([C:16]([C@:14]([C:13]([C:12]([C:10]([N:9]([H:83])[H:84])=[O:11])([H:81])[H:82])([H:79])[H:80])([N:15]([H:75])[H:76])[H:78])=[O:17])[H:51])([C:6](=[O:7])[O:8][H:53])[H:54])[H:55])([H:56])([H:57])[H:58].[O:18]([P:38]([O:37][P:34]([O:33][C:32]([C@@:31]1([H:68])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:59]):[N:21]:[C:20]([N:19]([H:73])[H:74]):[C:25]:3:[N:26]:[C:27]:2[H:60])([H:61])[C@@:48]([O:49][H:71])([H:72])[C@@:46]1([O:47][H:69])[H:70])([H:66])[H:67])(=[O:35])[O:36][H:62])(=[O:39])[O:40][H:63])[H:77].[H][O:41][P:42](=[O:43])([O:44][H:64])[O:45][H:65]