EVODEX.1-P1454 - Partial Reaction

SMIRKS

[H][O:101][C:100]([C:99]([C:97]([C:96]([C:95]([C:94](=[C:92]([C:91]([C:90]([C:89](=[C:87]([C:86]([C:85]([C:84](=[C:82]([C:81]([C:80]([C:79](=[C:77]([C:76]([C:75]([C:74](=[C:72]([C:71]([C:70]([C:69](=[C:67]([C:66]([C:65]([C:64](=[C:62]([C:61]([C:60]([C:59](=[C:57]([C:56]([C:55]([C:54](=[C:52]([C:51]([C:50]([C:49](=[C:47]([C:46]([C:45]([C:44](=[C:42]([C:41]([C:40]([C:39](=[C:37]([C:36]([C:35]([C:34](=[C:32]([C:31]([C:30]([C:29](=[C:27]([C:26]([C:25]([C:24](=[C:22]([C:21]([C:20]([C:19](=[C:17]([C:16]([C:15]([C:14](=[C:12]([C:11]([C:10]([C:9](=[C:7]([C:6]([C:5]([C:4](=[C:2]([C:1]([H:398])([H:399])[H:400])[C:3]([H:237])([H:238])[H:239])[H:397])([H:395])[H:396])([H:393])[H:394])[C:8]([H:240])([H:241])[H:242])[H:392])([H:390])[H:391])([H:388])[H:389])[C:13]([H:243])([H:244])[H:245])[H:387])([H:385])[H:386])([H:383])[H:384])[C:18]([H:246])([H:247])[H:248])[H:382])([H:380])[H:381])([H:378])[H:379])[C:23]([H:249])([H:250])[H:251])[H:377])([H:375])[H:376])([H:373])[H:374])[C:28]([H:252])([H:253])[H:254])[H:372])([H:370])[H:371])([H:368])[H:369])[C:33]([H:255])([H:256])[H:257])[H:367])([H:365])[H:366])([H:363])[H:364])[C:38]([H:258])([H:259])[H:260])[H:362])([H:360])[H:361])([H:358])[H:359])[C:43]([H:261])([H:262])[H:263])[H:357])([H:355])[H:356])([H:353])[H:354])[C:48]([H:264])([H:265])[H:266])[H:352])([H:350])[H:351])([H:348])[H:349])[C:53]([H:267])([H:268])[H:269])[H:347])([H:345])[H:346])([H:343])[H:344])[C:58]([H:270])([H:271])[H:272])[H:342])([H:340])[H:341])([H:338])[H:339])[C:63]([H:273])([H:274])[H:275])[H:337])([H:335])[H:336])([H:333])[H:334])[C:68]([H:276])([H:277])[H:278])[H:332])([H:330])[H:331])([H:328])[H:329])[C:73]([H:279])([H:280])[H:281])[H:327])([H:325])[H:326])([H:323])[H:324])[C:78]([H:282])([H:283])[H:284])[H:322])([H:320])[H:321])([H:318])[H:319])[C:83]([H:285])([H:286])[H:287])[H:317])([H:315])[H:316])([H:313])[H:314])[C:88]([H:288])([H:289])[H:290])[H:312])([H:310])[H:311])([H:308])[H:309])[C:93]([H:291])([H:292])[H:293])[H:307])([H:305])[H:306])([H:303])[H:304])([C:98]([H:294])([H:295])[H:296])[H:302])([H:300])[H:301])([H:298])[H:299]>>[H]C(=C([H])C([H])([H])C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C(=O)[O:101][C:100]([C:99]([C:97]([C:96]([C:95]([C:94](=[C:92]([C:91]([C:90]([C:89](=[C:87]([C:86]([C:85]([C:84](=[C:82]([C:81]([C:80]([C:79](=[C:77]([C:76]([C:75]([C:74](=[C:72]([C:71]([C:70]([C:69](=[C:67]([C:66]([C:65]([C:64](=[C:62]([C:61]([C:60]([C:59](=[C:57]([C:56]([C:55]([C:54](=[C:52]([C:51]([C:50]([C:49](=[C:47]([C:46]([C:45]([C:44](=[C:42]([C:41]([C:40]([C:39](=[C:37]([C:36]([C:35]([C:34](=[C:32]([C:31]([C:30]([C:29](=[C:27]([C:26]([C:25]([C:24](=[C:22]([C:21]([C:20]([C:19](=[C:17]([C:16]([C:15]([C:14](=[C:12]([C:11]([C:10]([C:9](=[C:7]([C:6]([C:5]([C:4](=[C:2]([C:1]([H:398])([H:399])[H:400])[C:3]([H:237])([H:238])[H:239])[H:397])([H:395])[H:396])([H:393])[H:394])[C:8]([H:240])([H:241])[H:242])[H:392])([H:390])[H:391])([H:388])[H:389])[C:13]([H:243])([H:244])[H:245])[H:387])([H:385])[H:386])([H:383])[H:384])[C:18]([H:246])([H:247])[H:248])[H:382])([H:380])[H:381])([H:378])[H:379])[C:23]([H:249])([H:250])[H:251])[H:377])([H:375])[H:376])([H:373])[H:374])[C:28]([H:252])([H:253])[H:254])[H:372])([H:370])[H:371])([H:368])[H:369])[C:33]([H:255])([H:256])[H:257])[H:367])([H:365])[H:366])([H:363])[H:364])[C:38]([H:258])([H:259])[H:260])[H:362])([H:360])[H:361])([H:358])[H:359])[C:43]([H:261])([H:262])[H:263])[H:357])([H:355])[H:356])([H:353])[H:354])[C:48]([H:264])([H:265])[H:266])[H:352])([H:350])[H:351])([H:348])[H:349])[C:53]([H:267])([H:268])[H:269])[H:347])([H:345])[H:346])([H:343])[H:344])[C:58]([H:270])([H:271])[H:272])[H:342])([H:340])[H:341])([H:338])[H:339])[C:63]([H:273])([H:274])[H:275])[H:337])([H:335])[H:336])([H:333])[H:334])[C:68]([H:276])([H:277])[H:278])[H:332])([H:330])[H:331])([H:328])[H:329])[C:73]([H:279])([H:280])[H:281])[H:327])([H:325])[H:326])([H:323])[H:324])[C:78]([H:282])([H:283])[H:284])[H:322])([H:320])[H:321])([H:318])[H:319])[C:83]([H:285])([H:286])[H:287])[H:317])([H:315])[H:316])([H:313])[H:314])[C:88]([H:288])([H:289])[H:290])[H:312])([H:310])[H:311])([H:308])[H:309])[C:93]([H:291])([H:292])[H:293])[H:307])([H:305])[H:306])([H:303])[H:304])([C:98]([H:294])([H:295])[H:296])[H:302])([H:300])[H:301])([H:298])[H:299])C([H])([H])C([H])=C([H])C([H])([H])C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

Derived Operators

EVODEX.1-F92 - Elemental Balance

C	20
O	1
H	30

EVODEX.1-M62 - Mass Difference

286.2298

EVODEX.1-E667 - 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](-[#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]

EVODEX.1-C158 - Reaction Operator C

[H]-[#8:86]>>[H]-[#6](=[#6](-[H])-[#6](-[H])(-[H])-[#6](-[H])=[#6](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#8:86])-[#6](-[H])(-[H])-[#6](-[H])=[#6](-[H])-[#6](-[H])(-[H])-[#6](-[H])=[#6](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H]

EVODEX.1-N72 - Reaction Operator N

[H]-[#8:86]-[#6:85]>>[H]-[#6](=[#6](-[H])-[#6](-[H])(-[H])-[#6](-[H])=[#6](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#8:86]-[#6:85])-[#6](-[H])(-[H])-[#6](-[H])=[#6](-[H])-[#6](-[H])(-[H])-[#6](-[H])=[#6](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H]

EVODEX.1-Em8 - Reaction Operator Em

[H]-[#8:28]-[#6:27]>>[#6]-[#6](=[#8])-[#8:28]-[#6:27]

EVODEX.1-Cm7 - Reaction Operator Cm

[H]-[#8:28]>>[#6]-[#8:28]

EVODEX.1-Nm5 - Reaction Operator Nm

[H]-[#8:28]-[#6:27]>>[#6]-[#6](=[#8])-[#8:28]-[#6:27]

Source Full Reactions

EVODEX.1-R1990

[C:102]([C:103]([C:104]([C:105]([C:106]([C:107](=[C:108]([C:109]([C:110](=[C:111]([C:112]([C:113](=[C:114]([C:115]([C:116](=[C:117]([C:118]([C:119]([C:120]([C:121](=[O:122])[S:123][C:124]([C:125]([N:126]([C:127](=[O:128])[C:129]([C:130]([N:131]([C:132](=[O:133])[C@:134]([O:135][H:171])([C:136]([C:137]([H:172])([H:173])[H:174])([C:138]([H:175])([H:176])[H:177])[C:139]([O:140][P:141](=[O:142])([O:143][H:178])[O:144][P:145](=[O:146])([O:147][H:179])[O:148][C:149]([C@@:150]1([H:180])[O:151][C@:152]([N:153]2:[C:154]([H:181]):[N:155]:[C:156]3:[C:157]([N:158]([H:182])[H:183]):[N:159]:[C:160]([H:184]):[N:161]:[C:162]:2:3)([H:185])[C@@:163]([O:164][H:186])([H:187])[C@@:165]1([O:166][P:167](=[O:168])([O:169][H:188])[O:170][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])[H:211])[H:212])[H:213])([H:214])[H:215])[H:216])[H:217])([H:218])[H:219])[H:220])[H:221])([H:222])[H:223])[H:224])[H:225])([H:226])[H:227])([H:228])[H:229])([H:230])[H:231])([H:232])[H:233])([H:234])([H:235])[H:236].[H][O:101][C:100]([C:99]([C:97]([C:96]([C:95]([C:94](=[C:92]([C:91]([C:90]([C:89](=[C:87]([C:86]([C:85]([C:84](=[C:82]([C:81]([C:80]([C:79](=[C:77]([C:76]([C:75]([C:74](=[C:72]([C:71]([C:70]([C:69](=[C:67]([C:66]([C:65]([C:64](=[C:62]([C:61]([C:60]([C:59](=[C:57]([C:56]([C:55]([C:54](=[C:52]([C:51]([C:50]([C:49](=[C:47]([C:46]([C:45]([C:44](=[C:42]([C:41]([C:40]([C:39](=[C:37]([C:36]([C:35]([C:34](=[C:32]([C:31]([C:30]([C:29](=[C:27]([C:26]([C:25]([C:24](=[C:22]([C:21]([C:20]([C:19](=[C:17]([C:16]([C:15]([C:14](=[C:12]([C:11]([C:10]([C:9](=[C:7]([C:6]([C:5]([C:4](=[C:2]([C:1]([H:398])([H:399])[H:400])[C:3]([H:237])([H:238])[H:239])[H:397])([H:395])[H:396])([H:393])[H:394])[C:8]([H:240])([H:241])[H:242])[H:392])([H:390])[H:391])([H:388])[H:389])[C:13]([H:243])([H:244])[H:245])[H:387])([H:385])[H:386])([H:383])[H:384])[C:18]([H:246])([H:247])[H:248])[H:382])([H:380])[H:381])([H:378])[H:379])[C:23]([H:249])([H:250])[H:251])[H:377])([H:375])[H:376])([H:373])[H:374])[C:28]([H:252])([H:253])[H:254])[H:372])([H:370])[H:371])([H:368])[H:369])[C:33]([H:255])([H:256])[H:257])[H:367])([H:365])[H:366])([H:363])[H:364])[C:38]([H:258])([H:259])[H:260])[H:362])([H:360])[H:361])([H:358])[H:359])[C:43]([H:261])([H:262])[H:263])[H:357])([H:355])[H:356])([H:353])[H:354])[C:48]([H:264])([H:265])[H:266])[H:352])([H:350])[H:351])([H:348])[H:349])[C:53]([H:267])([H:268])[H:269])[H:347])([H:345])[H:346])([H:343])[H:344])[C:58]([H:270])([H:271])[H:272])[H:342])([H:340])[H:341])([H:338])[H:339])[C:63]([H:273])([H:274])[H:275])[H:337])([H:335])[H:336])([H:333])[H:334])[C:68]([H:276])([H:277])[H:278])[H:332])([H:330])[H:331])([H:328])[H:329])[C:73]([H:279])([H:280])[H:281])[H:327])([H:325])[H:326])([H:323])[H:324])[C:78]([H:282])([H:283])[H:284])[H:322])([H:320])[H:321])([H:318])[H:319])[C:83]([H:285])([H:286])[H:287])[H:317])([H:315])[H:316])([H:313])[H:314])[C:88]([H:288])([H:289])[H:290])[H:312])([H:310])[H:311])([H:308])[H:309])[C:93]([H:291])([H:292])[H:293])[H:307])([H:305])[H:306])([H:303])[H:304])([C:98]([H:294])([H:295])[H:296])[H:302])([H:300])[H:301])([H:298])[H:299]>>[C:1]([C:2]([C:3]([H:237])([H:238])[H:239])=[C:4]([C:5]([C:6]([C:7]([C:8]([H:240])([H:241])[H:242])=[C:9]([C:10]([C:11]([C:12]([C:13]([H:243])([H:244])[H:245])=[C:14]([C:15]([C:16]([C:17]([C:18]([H:246])([H:247])[H:248])=[C:19]([C:20]([C:21]([C:22]([C:23]([H:249])([H:250])[H:251])=[C:24]([C:25]([C:26]([C:27]([C:28]([H:252])([H:253])[H:254])=[C:29]([C:30]([C:31]([C:32]([C:33]([H:255])([H:256])[H:257])=[C:34]([C:35]([C:36]([C:37]([C:38]([H:258])([H:259])[H:260])=[C:39]([C:40]([C:41]([C:42]([C:43]([H:261])([H:262])[H:263])=[C:44]([C:45]([C:46]([C:47]([C:48]([H:264])([H:265])[H:266])=[C:49]([C:50]([C:51]([C:52]([C:53]([H:267])([H:268])[H:269])=[C:54]([C:55]([C:56]([C:57]([C:58]([H:270])([H:271])[H:272])=[C:59]([C:60]([C:61]([C:62]([C:63]([H:273])([H:274])[H:275])=[C:64]([C:65]([C:66]([C:67]([C:68]([H:276])([H:277])[H:278])=[C:69]([C:70]([C:71]([C:72]([C:73]([H:279])([H:280])[H:281])=[C:74]([C:75]([C:76]([C:77]([C:78]([H:282])([H:283])[H:284])=[C:79]([C:80]([C:81]([C:82]([C:83]([H:285])([H:286])[H:287])=[C:84]([C:85]([C:86]([C:87]([C:88]([H:288])([H:289])[H:290])=[C:89]([C:90]([C:91]([C:92]([C:93]([H:291])([H:292])[H:293])=[C:94]([C:95]([C:96]([C:97]([C:98]([H:294])([H:295])[H:296])([C:99]([C:100]([O:101][C:121]([C:120]([C:119]([C:118]([C:117](=[C:116]([C:115]([C:114](=[C:113]([C:112]([C:111](=[C:110]([C:109]([C:108](=[C:107]([C:106]([C:105]([C:104]([C:103]([C:102]([H:234])([H:235])[H:236])([H:232])[H:233])([H:230])[H:231])([H:228])[H:229])([H:226])[H:227])[H:225])[H:224])([H:222])[H:223])[H:221])[H:220])([H:218])[H:219])[H:217])[H:216])([H:214])[H:215])[H:213])[H:212])([H:210])[H:211])([H:208])[H:209])([H:206])[H:207])=[O:122])([H:298])[H:299])([H:300])[H:301])[H:302])([H:303])[H:304])([H:305])[H:306])[H:307])([H:308])[H:309])([H:310])[H:311])[H:312])([H:313])[H:314])([H:315])[H:316])[H:317])([H:318])[H:319])([H:320])[H:321])[H:322])([H:323])[H:324])([H:325])[H:326])[H:327])([H:328])[H:329])([H:330])[H:331])[H:332])([H:333])[H:334])([H:335])[H:336])[H:337])([H:338])[H:339])([H:340])[H:341])[H:342])([H:343])[H:344])([H:345])[H:346])[H:347])([H:348])[H:349])([H:350])[H:351])[H:352])([H:353])[H:354])([H:355])[H:356])[H:357])([H:358])[H:359])([H:360])[H:361])[H:362])([H:363])[H:364])([H:365])[H:366])[H:367])([H:368])[H:369])([H:370])[H:371])[H:372])([H:373])[H:374])([H:375])[H:376])[H:377])([H:378])[H:379])([H:380])[H:381])[H:382])([H:383])[H:384])([H:385])[H:386])[H:387])([H:388])[H:389])([H:390])[H:391])[H:392])([H:393])[H:394])([H:395])[H:396])[H:397])([H:398])([H:399])[H:400].[H][S:123][C:124]([C:125]([N:126]([C:127](=[O:128])[C:129]([C:130]([N:131]([C:132](=[O:133])[C@:134]([O:135][H:171])([C:136]([C:137]([H:172])([H:173])[H:174])([C:138]([H:175])([H:176])[H:177])[C:139]([O:140][P:141](=[O:142])([O:143][H:178])[O:144][P:145](=[O:146])([O:147][H:179])[O:148][C:149]([C@@:150]1([H:180])[O:151][C@:152]([N:153]2:[C:154]([H:181]):[N:155]:[C:156]3:[C:157]([N:158]([H:182])[H:183]):[N:159]:[C:160]([H:184]):[N:161]:[C:162]:2:3)([H:185])[C@@:163]([O:164][H:186])([H:187])[C@@:165]1([O:166][P:167](=[O:168])([O:169][H:188])[O:170][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]