SMIRKS
[H]OP(=O)(O[H])O[P:38]([O:37][P:34]([O:33][C:32]([C@@:31]1([H:66])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:57]):[N:21]:[C:20]([N:19]([H:71])[H:72]):[C:25]:3:[N:26]:[C:27]:2[H:58])([H:59])[C@@:48]([O:49][H:69])([H:70])[C@@:46]1([O:47][H:67])[H:68])([H:64])[H:65])(=[O:35])[O:36][H:60])(=[O:39])[O:40][H:61].[N:7]([C@@:8]([C:9]([C:10]1:[C:11]([H:73]):[C:12]([H:74]):[C:13]([H:75]):[C:14]([H:76]):[C:15]:1[H:77])([H:78])[H:79])([C:16](=[O:17])[O:18][H:80])[H:81])([H:82])[H:83]>>[H]OC(=O)[C@@]([H])(N([H])[C:16]([C@@:8]([N:7]([H:82])[H:83])([C:9]([C:10]1:[C:11]([H:73]):[C:12]([H:74]):[C:13]([H:75]):[C:14]([H:76]):[C:15]:1[H:77])([H:78])[H:79])[H:81])=[O:17])C([H])([H])[H].[O:18]([P:38]([O:37][P:34]([O:33][C:32]([C@@:31]1([H:66])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:57]):[N:21]:[C:20]([N:19]([H:71])[H:72]):[C:25]:3:[N:26]:[C:27]:2[H:58])([H:59])[C@@:48]([O:49][H:69])([H:70])[C@@:46]1([O:47][H:67])[H:68])([H:64])[H:65])(=[O:35])[O:36][H:60])(=[O:39])[O:40][H:61])[H:80]
Derived Operators
EVODEX.1-F546 - Elemental Balance
| P | -1 |
| O | -2 |
| C | 3 |
| N | 1 |
| H | 4 |
EVODEX.1-M171 - Mass Difference
-8.929179999999999
EVODEX.1-E1367 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8:44]-[H:108].([#8:69]-[#15:70](=[#8:71])(-[#8:72])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:79]-[#6@@:78](-[#6@@:63])(-[H:133])-[#6@:80](-[#6@:61])(-[#8:81])-[H:135])>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6](-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].([#8:44](-[#15:70](-[#8:69])(=[#8:71])-[#8:72])-[H:108].[#8:81]-[#6@:80](-[#6@:61])(-[H:135])-[#6@@:78](-[#6@@:63])(-[#8:79])-[H:133])
EVODEX.1-C949 - Reaction Operator C
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:36].[#6:14]-[#8:16]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:14])-[#6](-[H])(-[H])-[H].[#8:16]-[#15:36]
EVODEX.1-N1186 - Reaction Operator N
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:36](-[#8:35])(=[#8:37])-[#8:38].[#6:14](-[#6@:12])(=[#8:15])-[#8:16]-[H:73]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:14](-[#6@:12])=[#8:15])-[#6](-[H])(-[H])-[H].[#8:16](-[#15:36](-[#8:35])(=[#8:37])-[#8:38])-[H:73]
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-R7774
[H][N:3]([C@@:2]([C:1]([H:54])([H:55])[H:56])([C:4](=[O:5])[O:6][H:52])[H:53])[H:50].[N:19]([C:20]1:[N:21]:[C:22]([H:57]):[N:23]:[C:24]2:[C:25]:1:[N:26]:[C:27]([H:58]):[N:28]:2[C@:29]1([H:59])[O:30][C@@:31]([C:32]([O:33][P:34](=[O:35])([O:36][H:60])[O:37][P:38](=[O:39])([O:40][H:61])[O:41][P:42](=[O:43])([O:44][H:62])[O:45][H:63])([H:64])[H:65])([H:66])[C@:46]([O:47][H:67])([H:68])[C@:48]1([O:49][H:69])[H:70])([H:71])[H:72].[N:7]([C@@:8]([C:9]([C:10]1:[C:11]([H:73]):[C:12]([H:74]):[C:13]([H:75]):[C:14]([H:76]):[C:15]:1[H:77])([H:78])[H:79])([C:16](=[O:17])[O:18][H:80])[H:81])([H:82])[H:83]>>[C:1]([C@:2]([N:3]([C:16]([C@@:8]([N:7]([H:82])[H:83])([C:9]([C:10]1:[C:11]([H:73]):[C:12]([H:74]):[C:13]([H:75]):[C:14]([H:76]):[C:15]:1[H:77])([H:78])[H:79])[H:81])=[O:17])[H:50])([C:4](=[O:5])[O:6][H:52])[H:53])([H:54])([H:55])[H:56].[O:18]([P:38]([O:37][P:34]([O:33][C:32]([C@@:31]1([H:66])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:57]):[N:21]:[C:20]([N:19]([H:71])[H:72]):[C:25]:3:[N:26]:[C:27]:2[H:58])([H:59])[C@@:48]([O:49][H:69])([H:70])[C@@:46]1([O:47][H:67])[H:68])([H:64])[H:65])(=[O:35])[O:36][H:60])(=[O:39])[O:40][H:61])[H:80].[H][O:41][P:42](=[O:43])([O:44][H:62])[O:45][H:63]