EVODEX.1-P1677 - Partial Reaction

SMIRKS

[C:45]([C:46]([C:47]([C:48]([C:49]([C:50]([C:51]([C:52]([C:53]([C:54]([C:55]([C:56](=[O:57])[S:58][C:59]([C:60]([N:61]([C:62](=[O:63])[C:64]([C:65]([N:66]([C:67](=[O:68])[C@:69]([O:70][H:178])([C:71]([C:72]([H:179])([H:180])[H:181])([C:73]([H:182])([H:183])[H:184])[C:74]([O:75][P:76](=[O:77])([O:78][H:185])[O:79][P:80](=[O:81])([O:82][H:186])[O:83][C:84]([C@@:85]1([H:187])[O:86][C@:87]([N:88]2:[C:89]([H:188]):[N:90]:[C:91]3:[C:92]([N:93]([H:189])[H:190]):[N:94]:[C:95]([H:191]):[N:96]:[C:97]:2:3)([H:192])[C@@:98]([O:99][H:193])([H:194])[C@@:100]1([O:101][P:102](=[O:103])([O:104][H:195])[O:105][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]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)OC([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([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])[H])C([H])([H])O[C:56]([C:55]([C:54]([C:53]([C:52]([C:51]([C:50]([C:49]([C:48]([C:47]([C:46]([C:45]([H:233])([H:234])[H:235])([H:231])[H:232])([H:229])[H:230])([H:227])[H:228])([H:225])[H:226])([H:223])[H:224])([H:221])[H:222])([H:219])[H:220])([H:217])[H:218])([H:215])[H:216])([H:213])[H:214])=[O:57].[H][S:58][C:59]([C:60]([N:61]([C:62](=[O:63])[C:64]([C:65]([N:66]([C:67](=[O:68])[C@:69]([O:70][H:178])([C:71]([C:72]([H:179])([H:180])[H:181])([C:73]([H:182])([H:183])[H:184])[C:74]([O:75][P:76](=[O:77])([O:78][H:185])[O:79][P:80](=[O:81])([O:82][H:186])[O:83][C:84]([C@@:85]1([H:187])[O:86][C@:87]([N:88]2:[C:89]([H:188]):[N:90]:[C:91]3:[C:92]([N:93]([H:189])[H:190]):[N:94]:[C:95]([H:191]):[N:96]:[C:97]:2:3)([H:192])[C@@:98]([O:99][H:193])([H:194])[C@@:100]1([O:101][P:102](=[O:103])([O:104][H:195])[O:105][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]

Derived Operators

EVODEX.1-F330 - Elemental Balance

C	39
O	5
H	72

EVODEX.1-M339 - Mass Difference

620.53826

EVODEX.1-E1117 - Reaction Operator E

[#6:55]-[#6:56](=[#8:57])-[#16:58]-[#6:59]>>[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](=[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](=[#8])-[#8]-[#6](-[#6@](-[#6](-[#8]-[#6:56](-[#6:55])=[#8:57])(-[H])-[H])(-[#8]-[#6](=[#8])-[#6](-[#6](-[#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])-[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])-[H])(-[H])(-[H])-[H].[#16:58](-[#6:59])-[H]

EVODEX.1-C311 - Reaction Operator C

[#6:56]-[#16:58]>>[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]-[#6](-[H])(-[H])-[#6@@](-[H])(-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[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])-[H])-[#6](-[H])(-[H])-[#8]-[#6:56].[H]-[#16:58]

EVODEX.1-N361 - Reaction Operator N

[#6:55]-[#6:56](=[#8:57])-[#16:58]-[#6:59]>>[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]-[#6](-[H])(-[H])-[#6@@](-[H])(-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[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])-[H])-[#6](-[H])(-[H])-[#8]-[#6:56](-[#6:55])=[#8:57].[H]-[#16:58]-[#6:59]

EVODEX.1-Em6 - Reaction Operator Em

[#6:36]-[#6:37](=[#8:38])-[#16:39]-[#6:40]>>[#6]-[#8]-[#6:37](-[#6:36])=[#8:38].[H]-[#16:39]-[#6:40]

EVODEX.1-Cm12 - Reaction Operator Cm

[#6:4]-[#16:6]>>[#8]-[#6:4].[H]-[#16:6]

EVODEX.1-Nm7 - Reaction Operator Nm

[#6:36]-[#6:37](=[#8:38])-[#16:39]-[#6:40]>>[#6]-[#8]-[#6:37](-[#6:36])=[#8:38].[H]-[#16:39]-[#6:40]

Source Full Reactions

EVODEX.1-R2222

[H][O:24][C:23]([C@@:22]([C:21]([O:20][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:175])([H:176])[H:177])([H:173])[H:174])([H:171])[H:172])([H:169])[H:170])([H:167])[H:168])([H:165])[H:166])([H:163])[H:164])([H:161])[H:162])[H:160])[H:159])([H:157])[H:158])([H:155])[H:156])([H:153])[H:154])([H:151])[H:152])([H:149])[H:150])([H:147])[H:148])([H:145])[H:146])=[O:19])([H:143])[H:144])([O:25][C:26](=[O:27])[C:28]([C:29]([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:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])([H:116])[H:117])([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])[H:126])[H:127])([H:128])[H:129])([H:130])[H:131])([H:132])[H:133])([H:134])[H:135])([H:136])[H:137])([H:138])[H:139])([H:140])[H:141])[H:142])([H:107])[H:108].[C:45]([C:46]([C:47]([C:48]([C:49]([C:50]([C:51]([C:52]([C:53]([C:54]([C:55]([C:56](=[O:57])[S:58][C:59]([C:60]([N:61]([C:62](=[O:63])[C:64]([C:65]([N:66]([C:67](=[O:68])[C@:69]([O:70][H:178])([C:71]([C:72]([H:179])([H:180])[H:181])([C:73]([H:182])([H:183])[H:184])[C:74]([O:75][P:76](=[O:77])([O:78][H:185])[O:79][P:80](=[O:81])([O:82][H:186])[O:83][C:84]([C@@:85]1([H:187])[O:86][C@:87]([N:88]2:[C:89]([H:188]):[N:90]:[C:91]3:[C:92]([N:93]([H:189])[H:190]):[N:94]:[C:95]([H:191]):[N:96]:[C:97]:2:3)([H:192])[C@@:98]([O:99][H:193])([H:194])[C@@:100]1([O:101][P:102](=[O:103])([O:104][H:195])[O:105][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]>>[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](=[O:19])[O:20][C:21]([C@:22]([C:23]([O:24][C:56]([C:55]([C:54]([C:53]([C:52]([C:51]([C:50]([C:49]([C:48]([C:47]([C:46]([C:45]([H:233])([H:234])[H:235])([H:231])[H:232])([H:229])[H:230])([H:227])[H:228])([H:225])[H:226])([H:223])[H:224])([H:221])[H:222])([H:219])[H:220])([H:217])[H:218])([H:215])[H:216])([H:213])[H:214])=[O:57])([H:107])[H:108])([O:25][C:26](=[O:27])[C:28]([C:29]([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:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])([H:116])[H:117])([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])[H:126])[H:127])([H:128])[H:129])([H:130])[H:131])([H:132])[H:133])([H:134])[H:135])([H:136])[H:137])([H:138])[H:139])([H:140])[H:141])[H:142])([H:143])[H:144])([H:145])[H:146])([H:147])[H:148])([H:149])[H:150])([H:151])[H:152])([H:153])[H:154])([H:155])[H:156])([H:157])[H:158])[H:159])[H:160])([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][S:58][C:59]([C:60]([N:61]([C:62](=[O:63])[C:64]([C:65]([N:66]([C:67](=[O:68])[C@:69]([O:70][H:178])([C:71]([C:72]([H:179])([H:180])[H:181])([C:73]([H:182])([H:183])[H:184])[C:74]([O:75][P:76](=[O:77])([O:78][H:185])[O:79][P:80](=[O:81])([O:82][H:186])[O:83][C:84]([C@@:85]1([H:187])[O:86][C@:87]([N:88]2:[C:89]([H:188]):[N:90]:[C:91]3:[C:92]([N:93]([H:189])[H:190]):[N:94]:[C:95]([H:191]):[N:96]:[C:97]:2:3)([H:192])[C@@:98]([O:99][H:193])([H:194])[C@@:100]1([O:101][P:102](=[O:103])([O:104][H:195])[O:105][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]