SMIRKS
[H][N:5]([C@@:4]([C:2]([C:1]([H:56])([H:57])[H:58])([C:3]([H:48])([H:49])[H:50])[H:55])([C:6](=[O:7])[O:8][H:53])[H:54])[H:51].[N:9]([C:10]1:[N:11]:[C:12]([H:59]):[N:13]:[C:14]2:[C:15]:1:[N:16]:[C:17]([H:60]):[N:18]:2[C@:19]1([H:61])[O:20][C@@:21]([C:22]([O:23][P:24](=[O:25])([O:26][H:62])[O:27][P:28](=[O:29])([O:30][H:63])[O:31][P:32](=[O:33])([O:34][H:64])[O:35][H:65])([H:66])[H:67])([H:68])[C@:36]([O:37][H:69])([H:70])[C@:38]1([O:39][H:71])[H:72])([H:73])[H:74]>>[H]N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)[N:5]([C@@:4]([C:2]([C:1]([H:56])([H:57])[H:58])([C:3]([H:48])([H:49])[H:50])[H:55])([C:6](=[O:7])[O:8][H:53])[H:54])[H:51].[H]O[P:28]([O:27][P:24]([O:23][C:22]([C@@:21]1([H:68])[O:20][C@:19]([N:18]2:[C:14]3:[N:13]:[C:12]([H:59]):[N:11]:[C:10]([N:9]([H:73])[H:74]):[C:15]:3:[N:16]:[C:17]:2[H:60])([H:61])[C@@:38]([O:39][H:71])([H:72])[C@@:36]1([O:37][H:69])[H:70])([H:66])[H:67])(=[O:25])[O:26][H:62])(=[O:29])[O:30][H:63].[H][O:31][P:32](=[O:33])([O:34][H:64])[O:35][H:65]
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-R7799
[H][N:5]([C@@:4]([C:2]([C:1]([H:56])([H:57])[H:58])([C:3]([H:48])([H:49])[H:50])[H:55])([C:6](=[O:7])[O:8][H:53])[H:54])[H:51].[N:9]([C:10]1:[N:11]:[C:12]([H:59]):[N:13]:[C:14]2:[C:15]:1:[N:16]:[C:17]([H:60]):[N:18]:2[C@:19]1([H:61])[O:20][C@@:21]([C:22]([O:23][P:24](=[O:25])([O:26][H:62])[O:27][P:28](=[O:29])([O:30][H:63])[O:31][P:32](=[O:33])([O:34][H:64])[O:35][H:65])([H:66])[H:67])([H:68])[C@:36]([O:37][H:69])([H:70])[C@:38]1([O:39][H:71])[H:72])([H:73])[H:74].[O:40]=[C:41]([O:42][H:75])[C@:43]1([H:76])[C:44]([H:77])([H:78])[C:45]([H:79])([H:80])[C:46]([H:81])([H:82])[N:47]1[H:83]>>[C:1]([C:2]([C:3]([H:48])([H:49])[H:50])([C@:4]([N:5]([C:41](=[O:40])[C@:43]1([H:76])[C:44]([H:77])([H:78])[C:45]([H:79])([H:80])[C:46]([H:81])([H:82])[N:47]1[H:83])[H:51])([C:6](=[O:7])[O:8][H:53])[H:54])[H:55])([H:56])([H:57])[H:58].[N:9]([C:10]1:[N:11]:[C:12]([H:59]):[N:13]:[C:14]2:[C:15]:1:[N:16]:[C:17]([H:60]):[N:18]:2[C@:19]1([H:61])[O:20][C@@:21]([C:22]([O:23][P:24](=[O:25])([O:26][H:62])[O:27][P:28](=[O:29])([O:30][H:63])[O:42][H:75])([H:66])[H:67])([H:68])[C@:36]([O:37][H:69])([H:70])[C@:38]1([O:39][H:71])[H:72])([H:73])[H:74].[H][O:31][P:32](=[O:33])([O:34][H:64])[O:35][H:65]