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:144])([H:145])[H:146])[C:3]([H:67])([H:68])[H:69])[H:143])([H:141])[H:142])([H:139])[H:140])([C:8]([H:70])([H:71])[H:72])[C@@:21]2([H:84])[C:22]([H:85])([H:86])[C:23]([H:87])([H:88])[C@:24]3([C:25]([H:89])([H:90])[H:91])[C@:26]2([H:92])[C@@:27]([O:28][H:93])([H:94])[C:29]([H:95])([H:96])[C@:30]2([H:97])[C@@:31]4([C:32]([H:98])([H:99])[H:100])[C:33]([H:101])([H:102])[C:34]([H:103])([H:104])[C@@:35]([O:36][H:105])([H:106])[C:37]([C:38]([H:107])([H:108])[H:109])([C:39]([H:110])([H:111])[H:112])[C@:40]4([H:113])[C@:41]([O:42][C@:43]4([H:114])[O:44][C@@:45]([C:46]([O:47][H:115])([H:116])[H:117])([H:118])[C@:48]([O:49][H:119])([H:120])[C@@:50]([O:51][H:121])([H:122])[C@:52]4([O:53][C@:54]4([H:123])[O:55][C:56]([H:124])([H:125])[C@:57]([O:58][H:126])([H:127])[C@@:59]([O:60][H:128])([H:129])[C@:61]4([O:62][H:130])[H:131])[H:132])([H:133])[C:63]([H:134])([H:135])[C@@:64]32[C:65]([H:136])([H:137])[H:138])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H].[H][O:66][H:147]>>[C:1]([C:2]([C:3]([H:67])([H:68])[H:69])=[C:4]([C:5]([C:6]([C@:7]([C:8]([H:70])([H:71])[H:72])([C@@:21]1([H:84])[C:22]([H:85])([H:86])[C:23]([H:87])([H:88])[C@:24]2([C:25]([H:89])([H:90])[H:91])[C@:26]1([H:92])[C@@:27]([O:28][H:93])([H:94])[C:29]([H:95])([H:96])[C@:30]1([H:97])[C@@:31]3([C:32]([H:98])([H:99])[H:100])[C:33]([H:101])([H:102])[C:34]([H:103])([H:104])[C@@:35]([O:36][H:105])([H:106])[C:37]([C:38]([H:107])([H:108])[H:109])([C:39]([H:110])([H:111])[H:112])[C@:40]3([H:113])[C@:41]([O:42][C@:43]3([H:114])[O:44][C@@:45]([C:46]([O:47][H:115])([H:116])[H:117])([H:118])[C@:48]([O:49][H:119])([H:120])[C@@:50]([O:51][H:121])([H:122])[C@:52]3([O:53][C@:54]3([H:123])[O:55][C:56]([H:124])([H:125])[C@:57]([O:58][H:126])([H:127])[C@@:59]([O:60][H:128])([H:129])[C@:61]3([O:62][H:130])[H:131])[H:132])([H:133])[C:63]([H:134])([H:135])[C@@:64]21[C:65]([H:136])([H:137])[H:138])[O:66][H:147])([H:139])[H:140])([H:141])[H:142])[H:143])([H:144])([H:145])[H:146]
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-R5272
[C:1]([C:2]([C:3]([H:67])([H:68])[H:69])=[C:4]([C:5]([C:6]([C@:7]([C:8]([H:70])([H:71])[H:72])([O:9][C@:10]1([H:73])[O:11][C@@:12]([C:13]([O:14][H:74])([H:75])[H:76])([H:77])[C@:15]([O:16][H:78])([H:79])[C@@:17]([O:18][H:80])([H:81])[C@:19]1([O:20][H:82])[H:83])[C@@:21]1([H:84])[C:22]([H:85])([H:86])[C:23]([H:87])([H:88])[C@:24]2([C:25]([H:89])([H:90])[H:91])[C@:26]1([H:92])[C@@:27]([O:28][H:93])([H:94])[C:29]([H:95])([H:96])[C@:30]1([H:97])[C@@:31]3([C:32]([H:98])([H:99])[H:100])[C:33]([H:101])([H:102])[C:34]([H:103])([H:104])[C@@:35]([O:36][H:105])([H:106])[C:37]([C:38]([H:107])([H:108])[H:109])([C:39]([H:110])([H:111])[H:112])[C@:40]3([H:113])[C@:41]([O:42][C@:43]3([H:114])[O:44][C@@:45]([C:46]([O:47][H:115])([H:116])[H:117])([H:118])[C@:48]([O:49][H:119])([H:120])[C@@:50]([O:51][H:121])([H:122])[C@:52]3([O:53][C@:54]3([H:123])[O:55][C:56]([H:124])([H:125])[C@:57]([O:58][H:126])([H:127])[C@@:59]([O:60][H:128])([H:129])[C@:61]3([O:62][H:130])[H:131])[H:132])([H:133])[C:63]([H:134])([H:135])[C@@:64]21[C:65]([H:136])([H:137])[H:138])([H:139])[H:140])([H:141])[H:142])[H:143])([H:144])([H:145])[H:146].[H][O:66][H:147]>>[C:1]([C:2]([C:3]([H:67])([H:68])[H:69])=[C:4]([C:5]([C:6]([C@:7]([C:8]([H:70])([H:71])[H:72])([C@@:21]1([H:84])[C:22]([H:85])([H:86])[C:23]([H:87])([H:88])[C@:24]2([C:25]([H:89])([H:90])[H:91])[C@:26]1([H:92])[C@@:27]([O:28][H:93])([H:94])[C:29]([H:95])([H:96])[C@:30]1([H:97])[C@@:31]3([C:32]([H:98])([H:99])[H:100])[C:33]([H:101])([H:102])[C:34]([H:103])([H:104])[C@@:35]([O:36][H:105])([H:106])[C:37]([C:38]([H:107])([H:108])[H:109])([C:39]([H:110])([H:111])[H:112])[C@:40]3([H:113])[C@:41]([O:42][C@:43]3([H:114])[O:44][C@@:45]([C:46]([O:47][H:115])([H:116])[H:117])([H:118])[C@:48]([O:49][H:119])([H:120])[C@@:50]([O:51][H:121])([H:122])[C@:52]3([O:53][C@:54]3([H:123])[O:55][C:56]([H:124])([H:125])[C@:57]([O:58][H:126])([H:127])[C@@:59]([O:60][H:128])([H:129])[C@:61]3([O:62][H:130])[H:131])[H:132])([H:133])[C:63]([H:134])([H:135])[C@@:64]21[C:65]([H:136])([H:137])[H:138])[O:66][H:147])([H:139])[H:140])([H:141])[H:142])[H:143])([H:144])([H:145])[H:146].[H][O:9][C:10]1([H:73])[O:11][C@@:12]([C:13]([O:14][H:74])([H:75])[H:76])([H:77])[C@:15]([O:16][H:78])([H:79])[C@@:17]([O:18][H:80])([H:81])[C@:19]1([O:20][H:82])[H:83]