SMIRKS
[H][N:6]([C@@:5]([C@:3]([C:2]([C:1]([H:59])([H:60])[H:61])([H:57])[H:58])([C:4]([H:49])([H:50])[H:51])[H:56])([C:7](=[O:8])[O:9][H:54])[H:55])[H:52].[N:10]([C:11]1:[N:12]:[C:13]([H:62]):[N:14]:[C:15]2:[C:16]:1:[N:17]:[C:18]([H:63]):[N:19]:2[C@:20]1([H:64])[O:21][C@@:22]([C:23]([O:24][P:25](=[O:26])([O:27][H:65])[O:28][P:29](=[O:30])([O:31][H:66])[O:32][P:33](=[O:34])([O:35][H:67])[O:36][H:68])([H:69])[H:70])([H:71])[C@:37]([O:38][H:72])([H:73])[C@:39]1([O:40][H:74])[H:75])([H:76])[H:77]>>[H]N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)[N:6]([C@@:5]([C@:3]([C:2]([C:1]([H:59])([H:60])[H:61])([H:57])[H:58])([C:4]([H:49])([H:50])[H:51])[H:56])([C:7](=[O:8])[O:9][H:54])[H:55])[H:52].[H]O[P:29]([O:28][P:25]([O:24][C:23]([C@@:22]1([H:71])[O:21][C@:20]([N:19]2:[C:15]3:[N:14]:[C:13]([H:62]):[N:12]:[C:11]([N:10]([H:76])[H:77]):[C:16]:3:[N:17]:[C:18]:2[H:63])([H:64])[C@@:39]([O:40][H:74])([H:75])[C@@:37]1([O:38][H:72])[H:73])([H:69])[H:70])(=[O:26])[O:27][H:65])(=[O:30])[O:31][H:66].[H][O:32][P:33](=[O:34])([O:35][H:67])[O:36][H:68]
Derived Operators
EVODEX.1-F153 - Elemental Balance
| O | 2 |
| C | 5 |
| N | 1 |
| H | 9 |
EVODEX.1-M253 - Mass Difference
115.06337
EVODEX.1-E816 - Reaction Operator E
[#7:5](-[#6@:4])(-[H:51])-[H].[#8:27]-[#15:28](=[#8:29])(-[#8:30])-[#8:31]-[#15:32]>>[#7:5](-[#6@:4])(-[#6](=[#8])-[#6@]1(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7]-1-[H])-[H:51].[#8:27]-[#15:28](=[#8:29])(-[#8:30])-[#8]-[H].[#8:31](-[#15:32])-[H]
EVODEX.1-C950 - Reaction Operator C
[H]-[#7:5].([#15:28]-[#8:31].[#6@:36]-[#6@:38])>>[H]-[#7]1-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@]-1(-[H])-[#6](=[#8])-[#7:5].([H]-[#8]-[#15:28].[#6@@:38]-[#6@@:36]).[H]-[#8:31]
EVODEX.1-N1187 - Reaction Operator N
[H]-[#7:5](-[#6@@:4])-[H:51].([#8:27]-[#15:28](=[#8:29])(-[#8:30])-[#8:31]-[#15:32].[#8:37]-[#6@@:36](-[#6@@:21])(-[H:70])-[#6@:38](-[#6@:19])(-[#8:39])-[H:72])>>[H]-[#7]1-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@]-1(-[H])-[#6](=[#8])-[#7:5](-[#6@@:4])-[H:51].([H]-[#8]-[#15:28](-[#8:27])(=[#8:29])-[#8:30].[#8:39]-[#6@:38](-[#6@:19])(-[H:72])-[#6@@:36](-[#6@@:21])(-[#8:37])-[H:70]).[H]-[#8:31]-[#15:32]
EVODEX.1-Em22 - Reaction Operator Em
[H]-[#7:47]-[#6:46].[#8:73]-[#15:74](=[#8:75])(-[#8:76])-[#8:77]-[#15:78]>>[#6]-[#6](=[#8])-[#7:47]-[#6:46].[H]-[#8]-[#15:74](-[#8:73])(=[#8:75])-[#8:76].[H]-[#8:77]-[#15:78]
EVODEX.1-Cm36 - Reaction Operator Cm
[H]-[#7:47].[#15:74]-[#8:77]>>[#6]-[#7:47].[#8]-[#15:74].[H]-[#8:77]
EVODEX.1-Nm22 - Reaction Operator Nm
[H]-[#7:47]-[#6:46].[#8:73]-[#15:74](=[#8:75])(-[#8:76])-[#8:77]-[#15:78]>>[#6]-[#6](=[#8])-[#7:47]-[#6:46].[H]-[#8]-[#15:74](-[#8:73])(=[#8:75])-[#8:76].[H]-[#8:77]-[#15:78]
Source Full Reactions
EVODEX.1-R7794
[H][N:6]([C@@:5]([C@:3]([C:2]([C:1]([H:59])([H:60])[H:61])([H:57])[H:58])([C:4]([H:49])([H:50])[H:51])[H:56])([C:7](=[O:8])[O:9][H:54])[H:55])[H:52].[N:10]([C:11]1:[N:12]:[C:13]([H:62]):[N:14]:[C:15]2:[C:16]:1:[N:17]:[C:18]([H:63]):[N:19]:2[C@:20]1([H:64])[O:21][C@@:22]([C:23]([O:24][P:25](=[O:26])([O:27][H:65])[O:28][P:29](=[O:30])([O:31][H:66])[O:32][P:33](=[O:34])([O:35][H:67])[O:36][H:68])([H:69])[H:70])([H:71])[C@:37]([O:38][H:72])([H:73])[C@:39]1([O:40][H:74])[H:75])([H:76])[H:77].[O:41]=[C:42]([O:43][H:78])[C@:44]1([H:79])[C:45]([H:80])([H:81])[C:46]([H:82])([H:83])[C:47]([H:84])([H:85])[N:48]1[H:86]>>[C:1]([C:2]([C@:3]([C:4]([H:49])([H:50])[H:51])([C@:5]([N:6]([C:42](=[O:41])[C@:44]1([H:79])[C:45]([H:80])([H:81])[C:46]([H:82])([H:83])[C:47]([H:84])([H:85])[N:48]1[H:86])[H:52])([C:7](=[O:8])[O:9][H:54])[H:55])[H:56])([H:57])[H:58])([H:59])([H:60])[H:61].[N:10]([C:11]1:[N:12]:[C:13]([H:62]):[N:14]:[C:15]2:[C:16]:1:[N:17]:[C:18]([H:63]):[N:19]:2[C@:20]1([H:64])[O:21][C@@:22]([C:23]([O:24][P:25](=[O:26])([O:27][H:65])[O:28][P:29](=[O:30])([O:31][H:66])[O:43][H:78])([H:69])[H:70])([H:71])[C@:37]([O:38][H:72])([H:73])[C@:39]1([O:40][H:74])[H:75])([H:76])[H:77].[H][O:32][P:33](=[O:34])([O:35][H:67])[O:36][H:68]