SMIRKS
[H][O:17][C@:16]1([H:113])[C:15]([H:110])([H:111])[C@:14]2([H:109])[C:13]([H:107])([H:108])[C:12]([H:106])=[C:11]3[C@:10]4([H:105])[C:9]([H:103])([H:104])[C:8]([H:101])([H:102])[C@@:7]([C@@:5]([C:4]([C:3]([C:2](=[C:1]([H:141])[H:142])[C:27]([C:28]([H:134])([H:135])[H:136])([C:29]([H:137])([H:138])[H:139])[H:140])([H:132])[H:133])([H:130])[H:131])([C:6]([H:97])([H:98])[H:99])[H:129])([H:100])[C@@:25]4([C:26]([H:126])([H:127])[H:128])[C:24]([H:124])([H:125])[C:23]([H:122])([H:123])[C@:22]3([H:121])[C@@:20]2([C:21]([H:118])([H:119])[H:120])[C:19]([H:116])([H:117])[C:18]1([H:114])[H:115]>>[H]C(=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])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)[O:17][C@:16]1([H:113])[C:15]([H:110])([H:111])[C@:14]2([H:109])[C:13]([H:107])([H:108])[C:12]([H:106])=[C:11]3[C@:10]4([H:105])[C:9]([H:103])([H:104])[C:8]([H:101])([H:102])[C@@:7]([C@@:5]([C:4]([C:3]([C:2](=[C:1]([H:141])[H:142])[C:27]([C:28]([H:134])([H:135])[H:136])([C:29]([H:137])([H:138])[H:139])[H:140])([H:132])[H:133])([H:130])[H:131])([C:6]([H:97])([H:98])[H:99])[H:129])([H:100])[C@@:25]4([C:26]([H:126])([H:127])[H:128])[C:24]([H:124])([H:125])[C:23]([H:122])([H:123])[C@:22]3([H:121])[C@@:20]2([C:21]([H:118])([H:119])[H:120])[C:19]([H:116])([H:117])[C:18]1([H:114])[H:115]
Derived Operators
EVODEX.1-F79 - Elemental Balance
| C | 18 |
| O | 1 |
| H | 32 |
EVODEX.1-M220 - Mass Difference
264.24546
EVODEX.1-E647 - Reaction Operator E
[#6:24]-[#8:25]-[H]>>[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](=[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](=[#8])-[#8:25]-[#6:24])(-[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])-[H]
EVODEX.1-C313 - Reaction Operator C
[H]-[#8:23]>>[H]-[#6](=[#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])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#8:23]
EVODEX.1-N363 - Reaction Operator N
[H]-[#8:23]-[#6:22]>>[H]-[#6](=[#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])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#8:23]-[#6:22]
Source Full Reactions
EVODEX.1-R2277
[H][O:17][C@:16]1([H:113])[C:15]([H:110])([H:111])[C@:14]2([H:109])[C:13]([H:107])([H:108])[C:12]([H:106])=[C:11]3[C@:10]4([H:105])[C:9]([H:103])([H:104])[C:8]([H:101])([H:102])[C@@:7]([C@@:5]([C:4]([C:3]([C:2](=[C:1]([H:141])[H:142])[C:27]([C:28]([H:134])([H:135])[H:136])([C:29]([H:137])([H:138])[H:139])[H:140])([H:132])[H:133])([H:130])[H:131])([C:6]([H:97])([H:98])[H:99])[H:129])([H:100])[C@@:25]4([C:26]([H:126])([H:127])[H:128])[C:24]([H:124])([H:125])[C:23]([H:122])([H:123])[C@:22]3([H:121])[C@@:20]2([C:21]([H:118])([H:119])[H:120])[C:19]([H:116])([H:117])[C:18]1([H:114])[H:115].[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]([C:45]([C:46]([C:47](=[O:48])[S:49][C:50]([C:51]([N:52]([C:53](=[O:54])[C:55]([C:56]([N:57]([C:58](=[O:59])[C@:60]([O:61][H:143])([C:62]([C:63]([H:144])([H:145])[H:146])([C:64]([H:147])([H:148])[H:149])[C:65]([O:66][P:67](=[O:68])([O:69][H:150])[O:70][P:71](=[O:72])([O:73][H:151])[O:74][C:75]([C@@:76]1([H:152])[O:77][C@:78]([N:79]2:[C:80]([H:153]):[N:81]:[C:82]3:[C:83]([N:84]([H:154])[H:155]):[N:85]:[C:86]([H:156]):[N:87]:[C:88]:2:3)([H:157])[C@@:89]([O:90][H:158])([H:159])[C@@:91]1([O:92][P:93](=[O:94])([O:95][H:160])[O:96][H:161])[H:162])([H:163])[H:164])([H:165])[H:166])[H:167])[H:168])([H:169])[H:170])([H:171])[H:172])[H:173])([H:174])[H:175])([H:176])[H:177])([H:178])[H:179])([H:180])[H:181])([H:182])[H:183])([H:184])[H:185])([H:186])[H:187])([H:188])[H:189])([H:190])[H:191])[H:192])[H:193])([H:194])[H:195])([H:196])[H:197])([H:198])[H:199])([H:200])[H:201])([H:202])[H:203])([H:204])[H:205])([H:206])[H:207])([H:208])([H:209])[H:210]>>[C:1](=[C:2]([C:3]([C:4]([C@@:5]([C:6]([H:97])([H:98])[H:99])([C@@:7]1([H:100])[C:8]([H:101])([H:102])[C:9]([H:103])([H:104])[C@@:10]2([H:105])[C:11]3=[C:12]([H:106])[C:13]([H:107])([H:108])[C@@:14]4([H:109])[C:15]([H:110])([H:111])[C@:16]([O:17][C:47]([C:46]([C:45]([C:44]([C:43]([C:42]([C:41]([C:40]([C:39](=[C:38]([C:37]([C:36]([C:35]([C:34]([C:33]([C:32]([C:31]([C:30]([H:208])([H:209])[H:210])([H:206])[H:207])([H:204])[H:205])([H:202])[H:203])([H:200])[H:201])([H:198])[H:199])([H:196])[H:197])([H:194])[H:195])[H:193])[H:192])([H:190])[H:191])([H:188])[H:189])([H:186])[H:187])([H:184])[H:185])([H:182])[H:183])([H:180])[H:181])([H:178])[H:179])=[O:48])([H:113])[C:18]([H:114])([H:115])[C:19]([H:116])([H:117])[C@:20]4([C:21]([H:118])([H:119])[H:120])[C@@:22]3([H:121])[C:23]([H:122])([H:123])[C:24]([H:124])([H:125])[C@:25]12[C:26]([H:126])([H:127])[H:128])[H:129])([H:130])[H:131])([H:132])[H:133])[C:27]([C:28]([H:134])([H:135])[H:136])([C:29]([H:137])([H:138])[H:139])[H:140])([H:141])[H:142].[H][S:49][C:50]([C:51]([N:52]([C:53](=[O:54])[C:55]([C:56]([N:57]([C:58](=[O:59])[C@:60]([O:61][H:143])([C:62]([C:63]([H:144])([H:145])[H:146])([C:64]([H:147])([H:148])[H:149])[C:65]([O:66][P:67](=[O:68])([O:69][H:150])[O:70][P:71](=[O:72])([O:73][H:151])[O:74][C:75]([C@@:76]1([H:152])[O:77][C@:78]([N:79]2:[C:80]([H:153]):[N:81]:[C:82]3:[C:83]([N:84]([H:154])[H:155]):[N:85]:[C:86]([H:156]):[N:87]:[C:88]:2:3)([H:157])[C@@:89]([O:90][H:158])([H:159])[C@@:91]1([O:92][P:93](=[O:94])([O:95][H:160])[O:96][H:161])[H:162])([H:163])[H:164])([H:165])[H:166])[H:167])[H:168])([H:169])[H:170])([H:171])[H:172])[H:173])([H:174])[H:175])([H:176])[H:177]