SMIRKS
[H][C:27]([N:26]([C:24]([C@:13]([C:12]([S:11][C:10]([C:9]([C:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:79])([H:80])[H:81])([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:71])[H:72])([H:69])[H:70])([H:67])[H:68])([H:65])[H:66])([H:63])[H:64])([H:61])[H:62])([H:59])[H:60])([N:14]([C:15](=[O:16])[C:17]([C:18]([C@:19]([N:20]([H:45])[H:46])([C:21](=[O:22])[O:23][H:47])[H:48])([H:49])[H:50])([H:51])[H:52])[H:53])[H:58])=[O:25])[H:57])([C:28](=[O:29])[O:30][H:54])[H:55].[O:43]=[O:44]>>[H][O:43][C:27]([N:26]([C:24]([C@:13]([C:12]([S:11][C:10]([C:9]([C:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:79])([H:80])[H:81])([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:71])[H:72])([H:69])[H:70])([H:67])[H:68])([H:65])[H:66])([H:63])[H:64])([H:61])[H:62])([H:59])[H:60])([N:14]([C:15](=[O:16])[C:17]([C:18]([C@:19]([N:20]([H:45])[H:46])([C:21](=[O:22])[O:23][H:47])[H:48])([H:49])[H:50])([H:51])[H:52])[H:53])[H:58])=[O:25])[H:57])([C:28](=[O:29])[O:30][H:54])[H:55].[H][O:44][H]
Derived Operators
EVODEX.1-M3 - Mass Difference
2.01566
EVODEX.1-E15 - Reaction Operator E
[#7:8]-[#6:9](-[#6:10])(-[H:34])-[H].[#8:31]=[#8:32]>>[#7:8]-[#6:9](-[#6:10])(-[#8:31]-[H])-[H:34].[#8:32](-[H])-[H]
EVODEX.1-N198 - Reaction Operator N
[H]-[#6:25](-[#7:24])(-[#6:26])-[H:57].[#8:41]=[#8:42]>>[H]-[#8:42]-[#6:25](-[#7:24])(-[#6:26])-[H:57].[H]-[#8:41]-[H]
EVODEX.1-Em280 - Reaction Operator Em
[H]-[#6:25](-[#7:24])-[#6:26].[#8:41]=[#8:42]>>[H]-[#8:42]-[#6:25](-[#7:24])-[#6:26].[H]-[#8:41]-[H]
EVODEX.1-Cm77 - Reaction Operator Cm
[H]-[#6:17].[#8:81]=[#8:82]>>[H]-[#8:81]-[#6:17].[H]-[#8:82]-[H]
EVODEX.1-Nm278 - Reaction Operator Nm
[H]-[#6:25](-[#7:24])-[#6:26].[#8:41]=[#8:42]>>[H]-[#8:42]-[#6:25](-[#7:24])-[#6:26].[H]-[#8:41]-[H]
Source Full Reactions
EVODEX.1-R555
[H][C:27]([N:26]([C:24]([C@:13]([C:12]([S:11][C:10]([C:9]([C:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:79])([H:80])[H:81])([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:71])[H:72])([H:69])[H:70])([H:67])[H:68])([H:65])[H:66])([H:63])[H:64])([H:61])[H:62])([H:59])[H:60])([N:14]([C:15](=[O:16])[C:17]([C:18]([C@:19]([N:20]([H:45])[H:46])([C:21](=[O:22])[O:23][H:47])[H:48])([H:49])[H:50])([H:51])[H:52])[H:53])[H:58])=[O:25])[H:57])([C:28](=[O:29])[O:30][H:54])[H:55].[H][O:40][C:39]1=[C:41]([O:42][H])[C:32](=[O:31])[O:33][C@@:34]1([C@@:35]([O:36][H:82])([C:37]([O:38][H:83])([H:84])[H:85])[H:86])[H:87].[O:43]=[O:44]>>[H][O:43][C:27]([N:26]([C:24]([C@:13]([C:12]([S:11][C:10]([C:9]([C:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:79])([H:80])[H:81])([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:71])[H:72])([H:69])[H:70])([H:67])[H:68])([H:65])[H:66])([H:63])[H:64])([H:61])[H:62])([H:59])[H:60])([N:14]([C:15](=[O:16])[C:17]([C:18]([C@:19]([N:20]([H:45])[H:46])([C:21](=[O:22])[O:23][H:47])[H:48])([H:49])[H:50])([H:51])[H:52])[H:53])[H:58])=[O:25])[H:57])([C:28](=[O:29])[O:30][H:54])[H:55].[O:31]=[C:32]1[O:33][C@@:34]([C@@:35]([O:36][H:82])([C:37]([O:38][H:83])([H:84])[H:85])[H:86])([H:87])[C:39](=[O:40])[C:41]1=[O:42].[H][O:44][H]