SMIRKS
[H]OC([H])([H])[C@]([H])(N([H])[C:22]([C:21]([C:20]([C:19](=[C:18]([C:17]([C:16](=[C:15]([C:14]([C:13](=[C:12]([C:11]([C:10](=[C:9]([C:8]([C:7](=[C:6]([C:5]([C:4](=[C:3]([C:2]([C:1]([H:110])([H:111])[H:112])([H:108])[H:109])[H:107])[H:106])([H:104])[H:105])[H:103])[H:102])([H:100])[H:101])[H:99])[H:98])([H:96])[H:97])[H:95])[H:94])([H:92])[H:93])[H:91])[H:90])([H:88])[H:89])[H:87])[H:86])([H:84])[H:85])([H:82])[H:83])=[O:23])[C@]([H])(O[H])C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H].[H][O:45][H:113]>>[C:1]([C:2]([C:3](=[C:4]([C:5]([C:6](=[C:7]([C:8]([C:9](=[C:10]([C:11]([C:12](=[C:13]([C:14]([C:15](=[C:16]([C:17]([C:18](=[C:19]([C:20]([C:21]([C:22](=[O:23])[O:45][H:113])([H:82])[H:83])([H:84])[H:85])[H:86])[H:87])([H:88])[H:89])[H:90])[H:91])([H:92])[H:93])[H:94])[H:95])([H:96])[H:97])[H:98])[H:99])([H:100])[H:101])[H:102])[H:103])([H:104])[H:105])[H:106])[H:107])([H:108])[H:109])([H:110])([H:111])[H:112]
Derived Operators
EVODEX.1-F356 - Elemental Balance
| C | -18 |
| O | -2 |
| N | -1 |
| H | -37 |
EVODEX.1-M360 - Mass Difference
-299.28261000000003
EVODEX.1-E1147 - Reaction Operator E
[#6:17]-[#6:18](=[#8:19])-[#7](-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[#6@](-[#8]-[H])(-[#6](=[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])-[H])-[H])-[H].[#8:41](-[H:109])-[H]>>[#6:17]-[#6:18](=[#8:19])-[#8:41]-[H:109]
EVODEX.1-C693 - Reaction Operator C
[H]-[#8]-[#6](-[H])(-[H])-[#6@](-[H])(-[#7](-[H])-[#6:22])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])=[#6](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:45]>>[#6:22]-[#8:45]
EVODEX.1-N857 - Reaction Operator N
[H]-[#8]-[#6](-[H])(-[H])-[#6@](-[H])(-[#7](-[H])-[#6:22](-[#6:21])=[#8:23])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])=[#6](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:45]-[H:113]>>[#6:21]-[#6:22](=[#8:23])-[#8:45]-[H:113]
EVODEX.1-Em2 - Reaction Operator Em
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
EVODEX.1-Nm2 - Reaction Operator Nm
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
Source Full Reactions
EVODEX.1-R6331
[C:1]([C:2]([C:3](=[C:4]([C:5]([C:6](=[C:7]([C:8]([C:9](=[C:10]([C:11]([C:12](=[C:13]([C:14]([C:15](=[C:16]([C:17]([C:18](=[C:19]([C:20]([C:21]([C:22](=[O:23])[N:24]([C@@:25]([C:26]([O:27][H:46])([H:47])[H:48])([C@:28]([O:29][H:49])([C:30](=[C:31]([C:32]([C:33]([C:34]([C:35]([C:36]([C:37]([C:38]([C:39]([C:40]([C:41]([C:42]([C:43]([C:44]([H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([H:61])[H:62])([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])([H:75])[H:76])[H:77])[H:78])[H:79])[H:80])[H:81])([H:82])[H:83])([H:84])[H:85])[H:86])[H:87])([H:88])[H:89])[H:90])[H:91])([H:92])[H:93])[H:94])[H:95])([H:96])[H:97])[H:98])[H:99])([H:100])[H:101])[H:102])[H:103])([H:104])[H:105])[H:106])[H:107])([H:108])[H:109])([H:110])([H:111])[H:112].[H][O:45][H:113]>>[C:1]([C:2]([C:3](=[C:4]([C:5]([C:6](=[C:7]([C:8]([C:9](=[C:10]([C:11]([C:12](=[C:13]([C:14]([C:15](=[C:16]([C:17]([C:18](=[C:19]([C:20]([C:21]([C:22](=[O:23])[O:45][H:113])([H:82])[H:83])([H:84])[H:85])[H:86])[H:87])([H:88])[H:89])[H:90])[H:91])([H:92])[H:93])[H:94])[H:95])([H:96])[H:97])[H:98])[H:99])([H:100])[H:101])[H:102])[H:103])([H:104])[H:105])[H:106])[H:107])([H:108])[H:109])([H:110])([H:111])[H:112].[H][N:24]([C@@:25]([C:26]([O:27][H:46])([H:47])[H:48])([C@:28]([O:29][H:49])([C:30](=[C:31]([C:32]([C:33]([C:34]([C:35]([C:36]([C:37]([C:38]([C:39]([C:40]([C:41]([C:42]([C:43]([C:44]([H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([H:61])[H:62])([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])([H:75])[H:76])[H:77])[H:78])[H:79])[H:80])[H:81]