SMIRKS
[C:1](=[C:2]([C:3]([H:62])([H:63])[H:64])[C@:4]1([H:65])[C:5]([H:66])([H:67])[C:6]([H:68])([H:69])[C@:7]([C:8]([H:70])([H:71])[H:72])([H:73])[C:9](=[O:10])[C:11]1([H:74])[H:75])([H:76])[H:77].[O:60]=[O:61]>>[C:1](=[C:2]([C:3]([H:62])([H:63])[H:64])[C@:4]1([H:65])[C:5]([H:66])([H:67])[C:6]([H:68])([H:69])[C@:7]([C:8]([H:70])([H:71])[H:72])([H:73])[O:61][C:9](=[O:10])[C:11]1([H:74])[H:75])([H:76])[H:77].[H][O:60][H]
Derived Operators
EVODEX.1-M3 - Mass Difference
2.01566
EVODEX.1-E31 - Reaction Operator E
[#6:1]-[#6:2](=[#8:3])-[#6:4](-[#6:5])(-[#6:6])-[H:69].[#8:57]=[#8:58]>>[#6:1]-[#6:2](=[#8:3])-[#8:58]-[#6@:4](-[#6:5])(-[#6:6])-[H:69].[#8:57](-[H])-[H]
EVODEX.1-C97 - Reaction Operator C
[#6:50]-[#6:51].[#8:59]=[#8:60]>>[#6:50]-[#8:60]-[#6:51].[H]-[#8:59]-[H]
EVODEX.1-N178 - Reaction Operator N
[#6:2]-[#6:3](-[#6:4](-[#6:5])=[#8:6])(-[#6:7])-[H:71].[#8:61]=[#8:62]>>[#6:2]-[#6:3](-[#6:7])(-[#8:62]-[#6:4](-[#6:5])=[#8:6])-[H:71].[H]-[#8:61]-[H]
EVODEX.1-Em260 - Reaction Operator Em
[#6:2]-[#6:3](-[#6:4](-[#6:5])=[#8:6])-[#6:7].[#8:61]=[#8:62]>>[#6:2]-[#6:3](-[#6:7])-[#8:62]-[#6:4](-[#6:5])=[#8:6].[H]-[#8:61]-[H]
EVODEX.1-Cm119 - Reaction Operator Cm
[#6:50]-[#6:51].[#8:59]=[#8:60]>>[#6:50]-[#8:60]-[#6:51].[H]-[#8:59]-[H]
EVODEX.1-Nm258 - Reaction Operator Nm
[#6:2]-[#6:3](-[#6:4](-[#6:5])=[#8:6])-[#6:7].[#8:61]=[#8:62]>>[#6:2]-[#6:3](-[#6:7])-[#8:62]-[#6:4](-[#6:5])=[#8:6].[H]-[#8:61]-[H]
Source Full Reactions
EVODEX.1-R414
[C:1](=[C:2]([C:3]([H:62])([H:63])[H:64])[C@:4]1([H:65])[C:5]([H:66])([H:67])[C:6]([H:68])([H:69])[C@:7]([C:8]([H:70])([H:71])[H:72])([H:73])[C:9](=[O:10])[C:11]1([H:74])[H:75])([H:76])[H:77].[HH].[H][C:59]1([H:104])[C:15]([C:13]([N:12]([H:106])[H:107])=[O:14])=[C:16]([H:78])[N:17]([C@:18]2([H:79])[O:19][C@@:20]([C:21]([O:22][P:23](=[O:24])([O:25][H:80])[O:26][P:27](=[O:28])([O:29][H:81])[O:30][C:31]([C@@:32]3([H:82])[O:33][C@:34]([N:35]4:[C:36]([H:83]):[N:37]:[C:38]5:[C:39]([N:40]([H:84])[H:85]):[N:41]:[C:42]([H:86]):[N:43]:[C:44]:4:5)([H:87])[C@@:45]([O:46][P:47](=[O:48])([O:49][H:88])[O:50][H:89])([H:90])[C@@:51]3([O:52][H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[C@:53]([O:54][H:98])([H:99])[C@:55]2([O:56][H:100])[H:101])[C:57]([H:102])=[C:58]1[H:103].[O:60]=[O:61]>>[C:1](=[C:2]([C:3]([H:62])([H:63])[H:64])[C@:4]1([H:65])[C:5]([H:66])([H:67])[C:6]([H:68])([H:69])[C@:7]([C:8]([H:70])([H:71])[H:72])([H:73])[O:61][C:9](=[O:10])[C:11]1([H:74])[H:75])([H:76])[H:77].[N:12]([C:13](=[O:14])[C:15]1:[C:16]([H:78]):[N+:17]([C@:18]2([H:79])[O:19][C@@:20]([C:21]([O:22][P:23](=[O:24])([O:25][H:80])[O:26][P:27](=[O:28])([O:29][H:81])[O:30][C:31]([C@@:32]3([H:82])[O:33][C@:34]([N:35]4:[C:36]([H:83]):[N:37]:[C:38]5:[C:39]([N:40]([H:84])[H:85]):[N:41]:[C:42]([H:86]):[N:43]:[C:44]:4:5)([H:87])[C@@:45]([O:46][P:47](=[O:48])([O:49][H:88])[O:50][H:89])([H:90])[C@@:51]3([O:52][H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[C@:53]([O:54][H:98])([H:99])[C@:55]2([O:56][H:100])[H:101]):[C:57]([H:102]):[C:58]([H:103]):[C:59]:1[H:104])([H:106])[H:107].[H][O:60][H]