SMIRKS
[H][C:5]([N:4]([C:3]([C:2]([C:1]([H:66])([H:67])[H:68])([H:64])[H:65])([H:62])[H:63])[H:61])([C:6]([C:7]([H:54])([H:55])[H:56])([H:57])[H:58])[H:59]>>[H][N:4]([C:3]([C:2]([C:1]([H:66])([H:67])[H:68])([H:64])[H:65])([H:62])[H:63])[H:61].O=[C:5]([C:6]([C:7]([H:54])([H:55])[H:56])([H:57])[H:58])[H:59]
Derived Operators
EVODEX.1-M6 - Mass Difference
15.9949
EVODEX.1-E416 - Reaction Operator E
[#6:1]-[#6:2](-[#7:3](-[#6:4])-[H:28])(-[H:29])-[H]>>[#6:1]-[#6:2](=[#8])-[H:29].[#7:3](-[#6:4])(-[H:28])-[H]
EVODEX.1-N187 - Reaction Operator N
[H]-[#6:13](-[#6:12])(-[#7:14](-[#6:15])-[H:55])-[H:56]>>[#8]=[#6:13](-[#6:12])-[H:56].[H]-[#7:14](-[#6:15])-[H:55]
EVODEX.1-Em269 - Reaction Operator Em
[H]-[#6:13](-[#6:12])-[#7:14]-[#6:15]>>[#8]=[#6:13]-[#6:12].[H]-[#7:14]-[#6:15]
EVODEX.1-Nm267 - Reaction Operator Nm
[H]-[#6:13](-[#6:12])-[#7:14]-[#6:15]>>[#8]=[#6:13]-[#6:12].[H]-[#7:14]-[#6:15]
Source Full Reactions
EVODEX.1-R450
[H][C:5]([N:4]([C:3]([C:2]([C:1]([H:66])([H:67])[H:68])([H:64])[H:65])([H:62])[H:63])[H:61])([C:6]([C:7]([H:54])([H:55])[H:56])([H:57])[H:58])[H:59].[HH].[H][C:51]1([H:94])[C:11]([C:9]([N:8]([H:96])[H:97])=[O:10])=[C:12]([H:69])[N:13]([C@:14]2([H:70])[O:15][C@@:16]([C:17]([O:18][P:19](=[O:20])([O:21][H:71])[O:22][P:23](=[O:24])([O:25][H:72])[O:26][C:27]([C@@:28]3([H:73])[O:29][C@:30]([N:31]4:[C:32]([H:74]):[N:33]:[C:34]5:[C:35]([N:36]([H:75])[H:76]):[N:37]:[C:38]([H:77]):[N:39]:[C:40]:4:5)([H:78])[C@@:41]([O:42][H:79])([H:80])[C@@:43]3([O:44][H:81])[H:82])([H:83])[H:84])([H:85])[H:86])([H:87])[C@:45]([O:46][H:88])([H:89])[C@:47]2([O:48][H:90])[H:91])[C:49]([H:92])=[C:50]1[H:93].[O:52]=[O:53]>>[H][N:4]([C:3]([C:2]([C:1]([H:66])([H:67])[H:68])([H:64])[H:65])([H:62])[H:63])[H:61].[C:5]([C:6]([C:7]([H:54])([H:55])[H:56])([H:57])[H:58])(=[O:53])[H:59].[N:8]([C:9](=[O:10])[C:11]1:[C:12]([H:69]):[N+:13]([C@:14]2([H:70])[O:15][C@@:16]([C:17]([O:18][P:19](=[O:20])([O:21][H:71])[O:22][P:23](=[O:24])([O:25][H:72])[O:26][C:27]([C@@:28]3([H:73])[O:29][C@:30]([N:31]4:[C:32]([H:74]):[N:33]:[C:34]5:[C:35]([N:36]([H:75])[H:76]):[N:37]:[C:38]([H:77]):[N:39]:[C:40]:4:5)([H:78])[C@@:41]([O:42][H:79])([H:80])[C@@:43]3([O:44][H:81])[H:82])([H:83])[H:84])([H:85])[H:86])([H:87])[C@:45]([O:46][H:88])([H:89])[C@:47]2([O:48][H:90])[H:91]):[C:49]([H:92]):[C:50]([H:93]):[C:51]:1[H:94])([H:96])[H:97].[H][O:52][H]