EVODEX Logo

EVODEX.1-P1665

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8](=[O:9])[S:10][C:11]([C:12]([N:13]([C:14](=[O:15])[C:16]([C:17]([N:18]([C:19](=[O:20])[C@:21]([O:22][H:102])([C:23]([C:24]([H:103])([H:104])[H:105])([C:25]([H:106])([H:107])[H:108])[C:26]([O:27][P:28](=[O:29])([O:30][H:109])[O:31][P:32](=[O:33])([O:34][H:110])[O:35][C:36]([C@@:37]1([H:111])[O:38][C@:39]([N:40]2:[C:41]([H:112]):[N:42]:[C:43]3:[C:44]([N:45]([H:113])[H:114]):[N:46]:[C:47]([H:115]):[N:48]:[C:49]:2:3)([H:116])[C@@:50]([O:51][H:117])([H:118])[C@@:52]1([O:53][P:54](=[O:55])([O:56][H:119])[O:57][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]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:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:149])([H:150])[H:151])([H:147])[H:148])([H:145])[H:146])([H:143])[H:144])([H:141])[H:142])([H:139])[H:140])([H:137])[H:138])=[O:9].[H][S:10][C:11]([C:12]([N:13]([C:14](=[O:15])[C:16]([C:17]([N:18]([C:19](=[O:20])[C@:21]([O:22][H:102])([C:23]([C:24]([H:103])([H:104])[H:105])([C:25]([H:106])([H:107])[H:108])[C:26]([O:27][P:28](=[O:29])([O:30][H:109])[O:31][P:32](=[O:33])([O:34][H:110])[O:35][C:36]([C@@:37]1([H:111])[O:38][C@:39]([N:40]2:[C:41]([H:112]):[N:42]:[C:43]3:[C:44]([N:45]([H:113])[H:114]):[N:46]:[C:47]([H:115]):[N:48]:[C:49]:2:3)([H:116])[C@@:50]([O:51][H:117])([H:118])[C@@:52]1([O:53][P:54](=[O:55])([O:56][H:119])[O:57][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]

Derived Operators

EVODEX.1-F330 - Elemental Balance

C39
O5
H72

EVODEX.1-M339 - Mass Difference

620.53826

EVODEX.1-E1117 - Reaction Operator E

Reaction Operator E SMIRKS

[#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

Reaction Operator C SMIRKS

[#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

Reaction Operator N SMIRKS

[#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

Reaction Operator Em SMIRKS

[#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

Reaction Operator Cm SMIRKS

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

EVODEX.1-Nm7 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[#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-R2211

Full Reaction Rendering

[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8](=[O:9])[S:10][C:11]([C:12]([N:13]([C:14](=[O:15])[C:16]([C:17]([N:18]([C:19](=[O:20])[C@:21]([O:22][H:102])([C:23]([C:24]([H:103])([H:104])[H:105])([C:25]([H:106])([H:107])[H:108])[C:26]([O:27][P:28](=[O:29])([O:30][H:109])[O:31][P:32](=[O:33])([O:34][H:110])[O:35][C:36]([C@@:37]1([H:111])[O:38][C@:39]([N:40]2:[C:41]([H:112]):[N:42]:[C:43]3:[C:44]([N:45]([H:113])[H:114]):[N:46]:[C:47]([H:115]):[N:48]:[C:49]:2:3)([H:116])[C@@:50]([O:51][H:117])([H:118])[C@@:52]1([O:53][P:54](=[O:55])([O:56][H:119])[O:57][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][O:81][C:80]([C@@:79]([C:78]([O:77][C:75]([C:74]([C:73]([C:72]([C:71]([C:70]([C:69]([C:68]([C:67](=[C:66]([C:65]([C:64]([C:63]([C:62]([C:61]([C:60]([C:59]([C:58]([H:221])([H:222])[H:223])([H:219])[H:220])([H:217])[H:218])([H:215])[H:216])([H:213])[H:214])([H:211])[H:212])([H:209])[H:210])([H:207])[H:208])[H:206])[H:205])([H:203])[H:204])([H:201])[H:202])([H:199])[H:200])([H:197])[H:198])([H:195])[H:196])([H:193])[H:194])([H:191])[H:192])=[O:76])([H:189])[H:190])([O:82][C:83](=[O:84])[C:85]([C:86]([C:87]([C:88]([C:89]([C:90]([C:91]([C:92](=[C:93]([C:94]([C:95]([C:96]([C:97]([C:98]([C:99]([C:100]([C:101]([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:178])[H:179])([H:180])[H:181])([H:182])[H:183])([H:184])[H:185])([H:186])[H:187])[H:188])([H:153])[H:154]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8](=[O:9])[O:81][C:80]([C@@:79]([C:78]([O:77][C:75]([C:74]([C:73]([C:72]([C:71]([C:70]([C:69]([C:68]([C:67](=[C:66]([C:65]([C:64]([C:63]([C:62]([C:61]([C:60]([C:59]([C:58]([H:221])([H:222])[H:223])([H:219])[H:220])([H:217])[H:218])([H:215])[H:216])([H:213])[H:214])([H:211])[H:212])([H:209])[H:210])([H:207])[H:208])[H:206])[H:205])([H:203])[H:204])([H:201])[H:202])([H:199])[H:200])([H:197])[H:198])([H:195])[H:196])([H:193])[H:194])([H:191])[H:192])=[O:76])([H:189])[H:190])([O:82][C:83](=[O:84])[C:85]([C:86]([C:87]([C:88]([C:89]([C:90]([C:91]([C:92](=[C:93]([C:94]([C:95]([C:96]([C:97]([C:98]([C:99]([C:100]([C:101]([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:178])[H:179])([H:180])[H:181])([H:182])[H:183])([H:184])[H:185])([H:186])[H:187])[H:188])([H:153])[H:154])([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][S:10][C:11]([C:12]([N:13]([C:14](=[O:15])[C:16]([C:17]([N:18]([C:19](=[O:20])[C@:21]([O:22][H:102])([C:23]([C:24]([H:103])([H:104])[H:105])([C:25]([H:106])([H:107])[H:108])[C:26]([O:27][P:28](=[O:29])([O:30][H:109])[O:31][P:32](=[O:33])([O:34][H:110])[O:35][C:36]([C@@:37]1([H:111])[O:38][C@:39]([N:40]2:[C:41]([H:112]):[N:42]:[C:43]3:[C:44]([N:45]([H:113])[H:114]):[N:46]:[C:47]([H:115]):[N:48]:[C:49]:2:3)([H:116])[C@@:50]([O:51][H:117])([H:118])[C@@:52]1([O:53][P:54](=[O:55])([O:56][H:119])[O:57][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]