SMIRKS
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@:7]([C:6]([C:5]([C:4](=[C:2]([C:1]([H:105])([H:106])[H:107])[C:3]([H:46])([H:47])[H:48])[H:104])([H:102])[H:103])([H:100])[H:101])([C:8]([H:49])([H:50])[H:51])[C@@:21]2([H:63])[C:22]([H:64])([H:65])[C:23]([H:66])([H:67])[C@:24]3([C:25]([H:68])([H:69])[H:70])[C@:26]2([H:71])[C@@:27]([O:28][H:72])([H:73])[C:29]([H:74])([H:75])[C@:30]2([H:76])[C@@:31]4([C:32]([H:77])([H:78])[H:79])[C:33]([H:80])([H:81])[C:34]([H:82])([H:83])[C@@:35]([O:36][H:84])([H:85])[C:37]([C:38]([H:86])([H:87])[H:88])([C:39]([H:89])([H:90])[H:91])[C@:40]4([H:92])[C:41]([H:93])([H:94])[C:42]([H:95])([H:96])[C@@:43]32[C:44]([H:97])([H:98])[H:99])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H].[H][O:45][H:108]>>[C:1]([C:2]([C:3]([H:46])([H:47])[H:48])=[C:4]([C:5]([C:6]([C@@:7]([C:8]([H:49])([H:50])[H:51])([C@@:21]1([H:63])[C:22]([H:64])([H:65])[C:23]([H:66])([H:67])[C@:24]2([C:25]([H:68])([H:69])[H:70])[C@:26]1([H:71])[C@@:27]([O:28][H:72])([H:73])[C:29]([H:74])([H:75])[C@:30]1([H:76])[C@@:31]3([C:32]([H:77])([H:78])[H:79])[C:33]([H:80])([H:81])[C:34]([H:82])([H:83])[C@@:35]([O:36][H:84])([H:85])[C:37]([C:38]([H:86])([H:87])[H:88])([C:39]([H:89])([H:90])[H:91])[C@:40]3([H:92])[C:41]([H:93])([H:94])[C:42]([H:95])([H:96])[C@@:43]21[C:44]([H:97])([H:98])[H:99])[O:45][H:108])([H:100])[H:101])([H:102])[H:103])[H:104])([H:105])([H:106])[H:107]
Derived Operators
EVODEX.1-F318 - Elemental Balance
| C | -6 |
| O | -6 |
| H | -12 |
EVODEX.1-M52 - Mass Difference
-180.06336000000002
EVODEX.1-E1099 - Reaction Operator E
[#6:2]-[#6:3](-[#6:4])(-[#6:5])-[#8]-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H].[#8:23](-[H:52])-[H]>>[#6:2]-[#6:3](-[#6:4])(-[#6:5])-[#8:23]-[H:52]
EVODEX.1-C45 - Reaction Operator C
[H]-[#8]-[#6](-[H])(-[H])-[#6]1(-[H])-[#8]-[#6](-[H])(-[#8]-[#6:20])-[#6](-[H])(-[#8]-[H])-[#6](-[H])(-[#8]-[H])-[#6]-1(-[H])-[#8]-[H].[H]-[#8:50]>>[#6:20]-[#8:50]
EVODEX.1-N687 - Reaction Operator N
[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8]-[#6@@:3](-[#6:2])(-[#6:4])-[#6:5])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H].[H]-[#8:19]-[H:39]>>[#6:2]-[#6@@:3](-[#6:4])(-[#6:5])-[#8:19]-[H:39]
EVODEX.1-Em638 - Reaction Operator Em
[#6]-[#8]-[#6:3](-[#6:2])(-[#6:4])-[#6:5].[H]-[#8:19]>>[#6:2]-[#6:3](-[#6:4])(-[#6:5])-[#8:19]
EVODEX.1-Nm573 - Reaction Operator Nm
[#6]-[#8]-[#6:3](-[#6:2])(-[#6:4])-[#6:5].[H]-[#8:19]>>[#6:2]-[#6:3](-[#6:4])(-[#6:5])-[#8:19]
Source Full Reactions
EVODEX.1-R5269
[C:1]([C:2]([C:3]([H:46])([H:47])[H:48])=[C:4]([C:5]([C:6]([C@:7]([C:8]([H:49])([H:50])[H:51])([O:9][C@:10]1([H:52])[O:11][C@@:12]([C:13]([O:14][H:53])([H:54])[H:55])([H:56])[C@:15]([O:16][H:57])([H:58])[C@@:17]([O:18][H:59])([H:60])[C@:19]1([O:20][H:61])[H:62])[C@@:21]1([H:63])[C:22]([H:64])([H:65])[C:23]([H:66])([H:67])[C@:24]2([C:25]([H:68])([H:69])[H:70])[C@:26]1([H:71])[C@@:27]([O:28][H:72])([H:73])[C:29]([H:74])([H:75])[C@:30]1([H:76])[C@@:31]3([C:32]([H:77])([H:78])[H:79])[C:33]([H:80])([H:81])[C:34]([H:82])([H:83])[C@@:35]([O:36][H:84])([H:85])[C:37]([C:38]([H:86])([H:87])[H:88])([C:39]([H:89])([H:90])[H:91])[C@:40]3([H:92])[C:41]([H:93])([H:94])[C:42]([H:95])([H:96])[C@@:43]21[C:44]([H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:104])([H:105])([H:106])[H:107].[H][O:45][H:108]>>[C:1]([C:2]([C:3]([H:46])([H:47])[H:48])=[C:4]([C:5]([C:6]([C@@:7]([C:8]([H:49])([H:50])[H:51])([C@@:21]1([H:63])[C:22]([H:64])([H:65])[C:23]([H:66])([H:67])[C@:24]2([C:25]([H:68])([H:69])[H:70])[C@:26]1([H:71])[C@@:27]([O:28][H:72])([H:73])[C:29]([H:74])([H:75])[C@:30]1([H:76])[C@@:31]3([C:32]([H:77])([H:78])[H:79])[C:33]([H:80])([H:81])[C:34]([H:82])([H:83])[C@@:35]([O:36][H:84])([H:85])[C:37]([C:38]([H:86])([H:87])[H:88])([C:39]([H:89])([H:90])[H:91])[C@:40]3([H:92])[C:41]([H:93])([H:94])[C:42]([H:95])([H:96])[C@@:43]21[C:44]([H:97])([H:98])[H:99])[O:45][H:108])([H:100])[H:101])([H:102])[H:103])[H:104])([H:105])([H:106])[H:107].[H][O:9][C:10]1([H:52])[O:11][C@@:12]([C:13]([O:14][H:53])([H:54])[H:55])([H:56])[C@:15]([O:16][H:57])([H:58])[C@@:17]([O:18][H:59])([H:60])[C@:19]1([O:20][H:61])[H:62]