SMIRKS
[H][N:5]([C@@:4]([C:2]([C:1]([H:58])([H:59])[H:60])([C:3]([H:50])([H:51])[H:52])[H:57])([C:6](=[O:7])[O:8][H:55])[H:56])[H:53].[N:19]([C:20]1:[N:21]:[C:22]([H:61]):[N:23]:[C:24]2:[C:25]:1:[N:26]:[C:27]([H:62]):[N:28]:2[C@:29]1([H:63])[O:30][C@@:31]([C:32]([O:33][P:34](=[O:35])([O:36][H:64])[O:37][P:38](=[O:39])([O:40][H:65])[O:41][P:42](=[O:43])([O:44][H:66])[O:45][H:67])([H:68])[H:69])([H:70])[C@:46]([O:47][H:71])([H:72])[C@:48]1([O:49][H:73])[H:74])([H:75])[H:76]>>[H]N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)[N:5]([C@@:4]([C:2]([C:1]([H:58])([H:59])[H:60])([C:3]([H:50])([H:51])[H:52])[H:57])([C:6](=[O:7])[O:8][H:55])[H:56])[H:53])N([H])[H].[H]O[P:38]([O:37][P:34]([O:33][C:32]([C@@:31]1([H:70])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:61]):[N:21]:[C:20]([N:19]([H:75])[H:76]):[C:25]:3:[N:26]:[C:27]:2[H:62])([H:63])[C@@:48]([O:49][H:73])([H:74])[C@@:46]1([O:47][H:71])[H:72])([H:68])[H:69])(=[O:35])[O:36][H:64])(=[O:39])[O:40][H:65].[H][O:41][P:42](=[O:43])([O:44][H:66])[O:45][H:67]
Derived Operators
EVODEX.1-F316 - Elemental Balance
| O | 3 |
| C | 5 |
| N | 2 |
| H | 10 |
EVODEX.1-M147 - Mass Difference
146.06920000000002
EVODEX.1-E1092 - Reaction Operator E
[#7:11](-[#6@@:12])(-[H:67])-[H].([#8:44]-[#15:45](=[#8:46])(-[#8:47])-[#8:48]-[#15:49].[#8:54]-[#6@@:53](-[#6@@:38])(-[H:90])-[#6@:55](-[#6@:36])(-[#8:56])-[H:92])>>[#7](-[#6](=[#8])-[#6](-[#6](-[#6@](-[#7](-[H])-[H])(-[#6](=[#8])-[#7:11](-[#6@@:12])-[H:67])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H].([#8](-[#15:45](-[#8:44])(=[#8:46])-[#8:47])-[H].[#8:56]-[#6@:55](-[#6@:36])(-[H:92])-[#6@@:53](-[#6@@:38])(-[#8:54])-[H:90]).[#8:48](-[#15:49])-[H]
EVODEX.1-C829 - Reaction Operator C
[H]-[#7:5].([#15:38]-[#8:41].[#6@:46]-[#6@:48])>>[H]-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:5])-[#7](-[H])-[H].([H]-[#8]-[#15:38].[#6@@:48]-[#6@@:46]).[H]-[#8:41]
EVODEX.1-N1040 - Reaction Operator N
[H]-[#7:5](-[#6@@:4])-[H:53].([#8:37]-[#15:38](=[#8:39])(-[#8:40])-[#8:41]-[#15:42].[#8:47]-[#6@@:46](-[#6@@:31])(-[H:72])-[#6@:48](-[#6@:29])(-[#8:49])-[H:74])>>[H]-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:5](-[#6@@:4])-[H:53])-[#7](-[H])-[H].([H]-[#8]-[#15:38](-[#8:37])(=[#8:39])-[#8:40].[#8:49]-[#6@:48](-[#6@:29])(-[H:74])-[#6@@:46](-[#6@@:31])(-[#8:47])-[H:72]).[H]-[#8:41]-[#15:42]
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-R7768
[H][N:5]([C@@:4]([C:2]([C:1]([H:58])([H:59])[H:60])([C:3]([H:50])([H:51])[H:52])[H:57])([C:6](=[O:7])[O:8][H:55])[H:56])[H:53].[N:19]([C:20]1:[N:21]:[C:22]([H:61]):[N:23]:[C:24]2:[C:25]:1:[N:26]:[C:27]([H:62]):[N:28]:2[C@:29]1([H:63])[O:30][C@@:31]([C:32]([O:33][P:34](=[O:35])([O:36][H:64])[O:37][P:38](=[O:39])([O:40][H:65])[O:41][P:42](=[O:43])([O:44][H:66])[O:45][H:67])([H:68])[H:69])([H:70])[C@:46]([O:47][H:71])([H:72])[C@:48]1([O:49][H:73])[H:74])([H:75])[H:76].[N:9]([C:10](=[O:11])[C:12]([C:13]([C@:14]([N:15]([H:77])[H:78])([C:16](=[O:17])[O:18][H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86]>>[C:1]([C:2]([C:3]([H:50])([H:51])[H:52])([C@:4]([N:5]([C:16]([C@:14]([C:13]([C:12]([C:10]([N:9]([H:85])[H:86])=[O:11])([H:83])[H:84])([H:81])[H:82])([N:15]([H:77])[H:78])[H:80])=[O:17])[H:53])([C:6](=[O:7])[O:8][H:55])[H:56])[H:57])([H:58])([H:59])[H:60].[O:18]([P:38]([O:37][P:34]([O:33][C:32]([C@@:31]1([H:70])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:61]):[N:21]:[C:20]([N:19]([H:75])[H:76]):[C:25]:3:[N:26]:[C:27]:2[H:62])([H:63])[C@@:48]([O:49][H:73])([H:74])[C@@:46]1([O:47][H:71])[H:72])([H:68])[H:69])(=[O:35])[O:36][H:64])(=[O:39])[O:40][H:65])[H:79].[H][O:41][P:42](=[O:43])([O:44][H:66])[O:45][H:67]