SMIRKS
[H][C:6]([C:5]([C:2]([C:1]([H:67])([H:68])[H:69])([C:3]([H:54])([H:55])[H:56])[C:4]([H:57])([H:58])[H:59])([H:65])[H:66])([O:7][H:60])[C:8]([H])([O:9][H:61])[H:62]>>[C:1]([C:2]([C:3]([H:54])([H:55])[H:56])([C:4]([H:57])([H:58])[H:59])[C:5]([C:6]([O:7][H:60])=[C:8]([O:9][H:61])[H:62])([H:65])[H:66])([H:67])([H:68])[H:69]
Derived Operators
EVODEX.1-M5 - Mass Difference
-2.01566
EVODEX.1-E55 - Reaction Operator E
[#6:5]-[#6:6](-[#8:7])(-[#6:8](-[#8:9])(-[H:62])-[H])-[H]>>[#6:5]-[#6:6](-[#8:7])=[#6:8](-[#8:9])-[H:62]
EVODEX.1-N109 - Reaction Operator N
[H]-[#6:6](-[#6:5])(-[#8:7])-[#6:8](-[H])(-[#8:9])-[H:62]>>[#6:5]-[#6:6](-[#8:7])=[#6:8](-[#8:9])-[H:62]
EVODEX.1-Em171 - Reaction Operator Em
[H]-[#6:6](-[#6:5])(-[#8:7])-[#6:8](-[H])-[#8:9]>>[#6:5]-[#6:6](-[#8:7])=[#6:8]-[#8:9]
EVODEX.1-Nm185 - Reaction Operator Nm
[H]-[#6:6](-[#6:5])(-[#8:7])-[#6:8](-[H])-[#8:9]>>[#6:5]-[#6:6](-[#8:7])=[#6:8]-[#8:9]
Source Full Reactions
EVODEX.1-R770
[H][C:6]([C:5]([C:2]([C:1]([H:67])([H:68])[H:69])([C:3]([H:54])([H:55])[H:56])[C:4]([H:57])([H:58])[H:59])([H:65])[H:66])([O:7][H:60])[C:8]([H])([O:9][H:61])[H:62].[N:10]([C:11](=[O:12])[C:13]1:[C:14]([H:70]):[C:15]([H:71]):[C:16]([H:72]):[N+:17]([C@:18]2([H:73])[O:19][C@@:20]([C:21]([O:22][P:23](=[O:24])([O:25][H:74])[O:26][P:27](=[O:28])([O:29][H:75])[O:30][C:31]([C@@:32]3([H:76])[O:33][C@:34]([N:35]4:[C:36]([H:77]):[N:37]:[C:38]5:[C:39]([N:40]([H:78])[H:79]):[N:41]:[C:42]([H:80]):[N:43]:[C:44]:4:5)([H:81])[C@@:45]([O:46][H:82])([H:83])[C@@:47]3([O:48][H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[C@:49]([O:50][H:91])([H:92])[C@:51]2([O:52][H:93])[H:94]):[C:53]:1[H:95])([H:96])[H:97]>>[C:1]([C:2]([C:3]([H:54])([H:55])[H:56])([C:4]([H:57])([H:58])[H:59])[C:5]([C:6]([O:7][H:60])=[C:8]([O:9][H:61])[H:62])([H:65])[H:66])([H:67])([H:68])[H:69].[HH].[H][C:14]1([H:70])[C:13]([C:11]([N:10]([H:96])[H:97])=[O:12])=[C:53]([H:95])[N:17]([C@:18]2([H:73])[O:19][C@@:20]([C:21]([O:22][P:23](=[O:24])([O:25][H:74])[O:26][P:27](=[O:28])([O:29][H:75])[O:30][C:31]([C@@:32]3([H:76])[O:33][C@:34]([N:35]4:[C:36]([H:77]):[N:37]:[C:38]5:[C:39]([N:40]([H:78])[H:79]):[N:41]:[C:42]([H:80]):[N:43]:[C:44]:4:5)([H:81])[C@@:45]([O:46][H:82])([H:83])[C@@:47]3([O:48][H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[C@:49]([O:50][H:91])([H:92])[C@:51]2([O:52][H:93])[H:94])[C:16]([H:72])=[C:15]1[H:71]