SMIRKS
[C:1]([C:2]([C:3]([C:4](=[O:5])[C:6]1:[C:7]([H:57]):[C:8]([H:58]):[C:9]([H:59]):[C:10]([H:60]):[C:11]:1[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])([H:67])[H:68].[H][N:12]([H:98])[H:99]>>[H][C@@:4]([C:3]([C:2]([C:1]([H:66])([H:67])[H:68])([H:64])[H:65])([H:62])[H:63])([C:6]1:[C:7]([H:57]):[C:8]([H:58]):[C:9]([H:59]):[C:10]([H:60]):[C:11]:1[H:61])[N:12]([H:98])[H:99].[H][O:5][H]
Derived Operators
EVODEX.1-M3 - Mass Difference
2.01566
EVODEX.1-E20 - Reaction Operator E
[#7:1](-[H:86])(-[H:87])-[H].[#8:46]=[#6:47](-[#6:48])-[#6:50]>>[#7:1](-[#6@:47](-[#6:48])(-[#6:50])-[H])(-[H:86])-[H:87].[#8:46](-[H])-[H]
EVODEX.1-N37 - Reaction Operator N
[H]-[#7:1](-[H:87])-[H:88].[#6:8]-[#6:9](=[#8:10])-[#6:11]>>[H]-[#6@:9](-[#7:1](-[H:87])-[H:88])(-[#6:8])-[#6:11].[H]-[#8:10]-[H]
EVODEX.1-Em335 - Reaction Operator Em
[#6:1]-[#6:2](=[#8:3])-[#6:4].[H]-[#7:12]>>[H]-[#6:2](-[#6:1])(-[#6:4])-[#7:12].[H]-[#8:3]-[H]
EVODEX.1-Cm66 - Reaction Operator Cm
[H]-[#7:49].[#6:61]=[#8:62]>>[H]-[#6:61]-[#7:49].[H]-[#8:62]-[H]
EVODEX.1-Nm109 - Reaction Operator Nm
[H]-[#7:1].[#6:8]-[#6:9](=[#8:10])-[#6:11]>>[H]-[#6:9](-[#7:1])(-[#6:8])-[#6:11].[H]-[#8:10]-[H]
Source Full Reactions
EVODEX.1-R871
[C:1]([C:2]([C:3]([C:4](=[O:5])[C:6]1:[C:7]([H:57]):[C:8]([H:58]):[C:9]([H:59]):[C:10]([H:60]):[C:11]:1[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])([H:67])[H:68].[HH].[H][C:56]1([H:94])[C:16]([C:14]([N:13]([H:96])[H:97])=[O:15])=[C:17]([H:69])[N:18]([C@:19]2([H:70])[O:20][C@@:21]([C:22]([O:23][P:24](=[O:25])([O:26][H:71])[O:27][P:28](=[O:29])([O:30][H:72])[O:31][C:32]([C@@:33]3([H:73])[O:34][C@:35]([N:36]4:[C:37]([H:74]):[N:38]:[C:39]5:[C:40]([N:41]([H:75])[H:76]):[N:42]:[C:43]([H:77]):[N:44]:[C:45]:4:5)([H:78])[C@@:46]([O:47][H:79])([H:80])[C@@:48]3([O:49][H:81])[H:82])([H:83])[H:84])([H:85])[H:86])([H:87])[C@:50]([O:51][H:88])([H:89])[C@:52]2([O:53][H:90])[H:91])[C:54]([H:92])=[C:55]1[H:93].[H][N:12]([H:98])[H:99]>>[H][C@@:4]([C:3]([C:2]([C:1]([H:66])([H:67])[H:68])([H:64])[H:65])([H:62])[H:63])([C:6]1:[C:7]([H:57]):[C:8]([H:58]):[C:9]([H:59]):[C:10]([H:60]):[C:11]:1[H:61])[N:12]([H:98])[H:99].[N:13]([C:14](=[O:15])[C:16]1:[C:17]([H:69]):[N+:18]([C@:19]2([H:70])[O:20][C@@:21]([C:22]([O:23][P:24](=[O:25])([O:26][H:71])[O:27][P:28](=[O:29])([O:30][H:72])[O:31][C:32]([C@@:33]3([H:73])[O:34][C@:35]([N:36]4:[C:37]([H:74]):[N:38]:[C:39]5:[C:40]([N:41]([H:75])[H:76]):[N:42]:[C:43]([H:77]):[N:44]:[C:45]:4:5)([H:78])[C@@:46]([O:47][H:79])([H:80])[C@@:48]3([O:49][H:81])[H:82])([H:83])[H:84])([H:85])[H:86])([H:87])[C@:50]([O:51][H:88])([H:89])[C@:52]2([O:53][H:90])[H:91]):[C:54]([H:92]):[C:55]([H:93]):[C:56]:1[H:94])([H:96])[H:97].[H][O:5][H]