EVODEX.1-P1945 - Partial Reaction

SMIRKS

[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10]([C:11]([C:12](=[O:13])[S:14][C:15]([C:16]([N:17]([C:18](=[O:19])[C:20]([C:21]([N:22]([C:23](=[O:24])[C@:25]([O:26][H:85])([C:27]([C:28]([H:86])([H:87])[H:88])([C:29]([H:89])([H:90])[H:91])[C:30]([O:31][P:32](=[O:33])([O:34][H:92])[O:35][P:36](=[O:37])([O:38][H:93])[O:39][C:40]([C@@:41]1([H:94])[O:42][C@:43]([N:44]2:[C:45]([H:95]):[N:46]:[C:47]3:[C:48]([N:49]([H:96])[H:97]):[N:50]:[C:51]([H:98]):[N:52]:[C:53]:2:3)([H:99])[C@@:54]([O:55][H:100])([H:101])[C@@:56]1([O:57][P:58](=[O:59])([O:60][H:102])[O:61][H:103])[H:104])([H:105])[H:106])([H:107])[H:108])[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]C(O[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:140])([H:141])[H:142])([H:138])[H:139])([H:136])[H:137])([H:134])[H:135])([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:126])[H:127])([H:124])[H:125])([H:122])[H:123])([H:120])[H:121])=[O:13])=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])C([H])([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])C([H])([H])C([H])([H])C([H])([H])[H].[H][S:14][C:15]([C:16]([N:17]([C:18](=[O:19])[C:20]([C:21]([N:22]([C:23](=[O:24])[C@:25]([O:26][H:85])([C:27]([C:28]([H:86])([H:87])[H:88])([C:29]([H:89])([H:90])[H:91])[C:30]([O:31][P:32](=[O:33])([O:34][H:92])[O:35][P:36](=[O:37])([O:38][H:93])[O:39][C:40]([C@@:41]1([H:94])[O:42][C@:43]([N:44]2:[C:45]([H:95]):[N:46]:[C:47]3:[C:48]([N:49]([H:96])[H:97]):[N:50]:[C:51]([H:98]):[N:52]:[C:53]:2:3)([H:99])[C@@:54]([O:55][H:100])([H:101])[C@@:56]1([O:57][P:58](=[O:59])([O:60][H:102])[O:61][H:103])[H:104])([H:105])[H:106])([H:107])[H:108])[H:109])[H:110])([H:111])[H:112])([H:113])[H:114])[H:115])([H:116])[H:117])([H:118])[H:119]

Derived Operators

EVODEX.1-F18 - Elemental Balance

O	1
C	22
H	44

EVODEX.1-M195 - Mass Difference

324.33941999999996

EVODEX.1-E457 - Reaction Operator E

[#6:13]-[#6:14](=[#8:15])-[#16:16]-[#6:17]>>[#6:13]-[#6:14](=[#8:15])-[#8]-[#6](=[#6](-[#6](-[#6](-[#6](-[#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].[#16:16](-[#6:17])-[H]

EVODEX.1-C359 - Reaction Operator C

[#6:14]-[#16:16]>>[H]-[#6](-[#8]-[#6:14])=[#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])-[#6](-[H])(-[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])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H].[H]-[#16:16]

EVODEX.1-N412 - Reaction Operator N

[#6:13]-[#6:14](=[#8:15])-[#16:16]-[#6:17]>>[H]-[#6](-[#8]-[#6:14](-[#6:13])=[#8:15])=[#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])-[#6](-[H])(-[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])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H].[H]-[#16:16]-[#6:17]

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-R2617

[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10]([C:11]([C:12](=[O:13])[S:14][C:15]([C:16]([N:17]([C:18](=[O:19])[C:20]([C:21]([N:22]([C:23](=[O:24])[C@:25]([O:26][H:85])([C:27]([C:28]([H:86])([H:87])[H:88])([C:29]([H:89])([H:90])[H:91])[C:30]([O:31][P:32](=[O:33])([O:34][H:92])[O:35][P:36](=[O:37])([O:38][H:93])[O:39][C:40]([C@@:41]1([H:94])[O:42][C@:43]([N:44]2:[C:45]([H:95]):[N:46]:[C:47]3:[C:48]([N:49]([H:96])[H:97]):[N:50]:[C:51]([H:98]):[N:52]:[C:53]:2:3)([H:99])[C@@:54]([O:55][H:100])([H:101])[C@@:56]1([O:57][P:58](=[O:59])([O:60][H:102])[O:61][H:103])[H:104])([H:105])[H:106])([H:107])[H:108])[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][O:84][C:83](=[C:82]([C:81]([C:80]([C:79]([C:78]([C:77]([C:76]([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]([H:184])([H:185])[H:186])([H:182])[H:183])([H:180])[H:181])([H:178])[H:179])([H:176])[H:177])([H:174])[H:175])([H:172])[H:173])([H:170])[H:171])([H:168])[H:169])([H:166])[H:167])([H:164])[H:165])([H:162])[H:163])([H:160])[H:161])([H:158])[H:159])([H:156])[H:157])([H:154])[H:155])([H:152])[H:153])([H:150])[H:151])([H:148])[H:149])([H:146])[H:147])[H:145])[H:144]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10]([C:11]([C:12](=[O:13])[O:84][C:83](=[C:82]([C:81]([C:80]([C:79]([C:78]([C:77]([C:76]([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]([H:184])([H:185])[H:186])([H:182])[H:183])([H:180])[H:181])([H:178])[H:179])([H:176])[H:177])([H:174])[H:175])([H:172])[H:173])([H:170])[H:171])([H:168])[H:169])([H:166])[H:167])([H:164])[H:165])([H:162])[H:163])([H:160])[H:161])([H:158])[H:159])([H:156])[H:157])([H:154])[H:155])([H:152])[H:153])([H:150])[H:151])([H:148])[H:149])([H:146])[H:147])[H:145])[H:144])([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][S:14][C:15]([C:16]([N:17]([C:18](=[O:19])[C:20]([C:21]([N:22]([C:23](=[O:24])[C@:25]([O:26][H:85])([C:27]([C:28]([H:86])([H:87])[H:88])([C:29]([H:89])([H:90])[H:91])[C:30]([O:31][P:32](=[O:33])([O:34][H:92])[O:35][P:36](=[O:37])([O:38][H:93])[O:39][C:40]([C@@:41]1([H:94])[O:42][C@:43]([N:44]2:[C:45]([H:95]):[N:46]:[C:47]3:[C:48]([N:49]([H:96])[H:97]):[N:50]:[C:51]([H:98]):[N:52]:[C:53]:2:3)([H:99])[C@@:54]([O:55][H:100])([H:101])[C@@:56]1([O:57][P:58](=[O:59])([O:60][H:102])[O:61][H:103])[H:104])([H:105])[H:106])([H:107])[H:108])[H:109])[H:110])([H:111])[H:112])([H:113])[H:114])[H:115])([H:116])[H:117])([H:118])[H:119]