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EVODEX.1-P149

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[C:1]([O:2][C:3]1=[C:4]([O:5][C:6]([H:74])([H:75])[H:76])[C:7](=[O:8])[C:9]([C:10]([C:11](=[C:12]([C:13]([H:77])([H:78])[H:79])[C:14]([C:15]([C:16](=[C:17]([C:18]([H:80])([H:81])[H:82])[C:19]([C:20]([C:21](=[C:22]([C:23]([H:83])([H:84])[H:85])[C:24]([C:25]([C:26](=[C:27]([C:28]([H:86])([H:87])[H:88])[C:29]([C:30]([C:31](=[C:32]([C:33]([H:89])([H:90])[H:91])[C:34]([C:35]([C:36](=[C:37]([C:38]([H:92])([H:93])[H:94])[C:39]([C:40]([C:41](=[C:42]([C:43]([H:95])([H:96])[H:97])[C:44]([C:45]([C:46](=[C:47]([C:48]([H:98])([H:99])[H:100])[C:49]([C:50]([C:51](=[C:52]([C:53]([H:101])([H:102])[H:103])[C:54]([C:55]([C:56](=[C:57]([C:58]([H:104])([H:105])[H:106])[C:59]([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: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])=[C:60]([C:61]([H:158])([H:159])[H:160])[C:62]1=[O:63])([H:161])([H:162])[H:163].[H][O:64][C:65]1([H])[O:66][C:67]([H:165])([H:166])[C@:68]([O:69][H:167])([H:168])[C@@:70]([O:71][H:169])([H:170])[C@:72]1([O:73][H:171])[H:172]>>[H][O:8][C:7]1:[C:4]([O:5][C:6]([H:74])([H:75])[H:76]):[C:3]([O:2][C:1]([H:161])([H:162])[H:163]):[C:62]([O:63][H]):[C:60]([C:61]([H:158])([H:159])[H:160]):[C:9]:1[C:10]([C:11](=[C:12]([C:13]([H:77])([H:78])[H:79])[C:14]([C:15]([C:16](=[C:17]([C:18]([H:80])([H:81])[H:82])[C:19]([C:20]([C:21](=[C:22]([C:23]([H:83])([H:84])[H:85])[C:24]([C:25]([C:26](=[C:27]([C:28]([H:86])([H:87])[H:88])[C:29]([C:30]([C:31](=[C:32]([C:33]([H:89])([H:90])[H:91])[C:34]([C:35]([C:36](=[C:37]([C:38]([H:92])([H:93])[H:94])[C:39]([C:40]([C:41](=[C:42]([C:43]([H:95])([H:96])[H:97])[C:44]([C:45]([C:46](=[C:47]([C:48]([H:98])([H:99])[H:100])[C:49]([C:50]([C:51](=[C:52]([C:53]([H:101])([H:102])[H:103])[C:54]([C:55]([C:56](=[C:57]([C:58]([H:104])([H:105])[H:106])[C:59]([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: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].[O:64]=[C:65]1[O:66][C:67]([H:165])([H:166])[C@:68]([O:69][H:167])([H:168])[C@@:70]([O:71][H:169])([H:170])[C@:72]1([O:73][H:171])[H:172]

Derived Operators

EVODEX.1-F7 - Elemental Balance

EVODEX.1-M1 - Mass Difference

0.0

EVODEX.1-E317 - Reaction Operator E

Reaction Operator E SMIRKS

[#8:1]=[#6:2]1-[#6:3]=[#6:4]-[#6:5](=[#8:6])-[#6:7]=[#6:8]-1.[#8:17]-[#6@:18](-[#8:19]-[H])(-[H])-[#6@@:20]>>[#8:1](-[#6:2]1:[#6:3]:[#6:4]:[#6:5](-[#8:6]-[H]):[#6:7]:[#6:8]:1)-[H].[#8:17]-[#6:18](=[#8:19])-[#6@@:20]

EVODEX.1-C72 - Reaction Operator C

Reaction Operator C SMIRKS

([#8:1].[#8:6]).[H]-[#6@:13]-[#8:14]-[H]>>[#6:13]=[#8:14].([H]-[#8:1].[#8:6]-[H])

EVODEX.1-N1471 - Reaction Operator N

Reaction Operator N SMIRKS

([#6:7]=[#8:8].[#6:62]=[#8:63]).[H]-[#8:64]-[#6:65](-[H])(-[#8:66])-[#6@:72]>>([H]-[#8:8]-[#6:7].[#6:62]-[#8:63]-[H]).[#8:64]=[#6:65](-[#8:66])-[#6@:72]

EVODEX.1-Em186 - Reaction Operator Em

Reaction Operator Em SMIRKS

[#8:1]=[#6:2]1-[#6:3]=[#6:4]-[#6:5](=[#8:6])-[#6:7]=[#6:8]-1.[H]-[#6:18](-[#8:19]-[H])(-[#8:17])-[#6:20]>>[H]-[#8:1]-[#6:2]1:[#6:3]:[#6:4]:[#6:5](-[#8:6]-[H]):[#6:7]:[#6:8]:1.[#8:17]-[#6:18](=[#8:19])-[#6:20]

EVODEX.1-Cm76 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

([#8:1].[#8:6]).[H]-[#6:13]-[#8:14]-[H]>>[#6:13]=[#8:14].([H]-[#8:1].[#8:6]-[H])

EVODEX.1-Nm192 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

([#8:1]=[#6:2].[#6:5]=[#8:6]).[H]-[#6:18](-[#8:19]-[H])(-[#8:17])-[#6:20]>>([H]-[#8:1]-[#6:2].[#6:5]-[#8:6]-[H]).[#8:17]-[#6:18](=[#8:19])-[#6:20]

Source Full Reactions

EVODEX.1-R193

Full Reaction Rendering

[C:1]([O:2][C:3]1=[C:4]([O:5][C:6]([H:74])([H:75])[H:76])[C:7](=[O:8])[C:9]([C:10]([C:11](=[C:12]([C:13]([H:77])([H:78])[H:79])[C:14]([C:15]([C:16](=[C:17]([C:18]([H:80])([H:81])[H:82])[C:19]([C:20]([C:21](=[C:22]([C:23]([H:83])([H:84])[H:85])[C:24]([C:25]([C:26](=[C:27]([C:28]([H:86])([H:87])[H:88])[C:29]([C:30]([C:31](=[C:32]([C:33]([H:89])([H:90])[H:91])[C:34]([C:35]([C:36](=[C:37]([C:38]([H:92])([H:93])[H:94])[C:39]([C:40]([C:41](=[C:42]([C:43]([H:95])([H:96])[H:97])[C:44]([C:45]([C:46](=[C:47]([C:48]([H:98])([H:99])[H:100])[C:49]([C:50]([C:51](=[C:52]([C:53]([H:101])([H:102])[H:103])[C:54]([C:55]([C:56](=[C:57]([C:58]([H:104])([H:105])[H:106])[C:59]([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: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])=[C:60]([C:61]([H:158])([H:159])[H:160])[C:62]1=[O:63])([H:161])([H:162])[H:163].[H][O:64][C:65]1([H])[O:66][C:67]([H:165])([H:166])[C@:68]([O:69][H:167])([H:168])[C@@:70]([O:71][H:169])([H:170])[C@:72]1([O:73][H:171])[H:172]>>[H][O:8][C:7]1:[C:4]([O:5][C:6]([H:74])([H:75])[H:76]):[C:3]([O:2][C:1]([H:161])([H:162])[H:163]):[C:62]([O:63][H]):[C:60]([C:61]([H:158])([H:159])[H:160]):[C:9]:1[C:10]([C:11](=[C:12]([C:13]([H:77])([H:78])[H:79])[C:14]([C:15]([C:16](=[C:17]([C:18]([H:80])([H:81])[H:82])[C:19]([C:20]([C:21](=[C:22]([C:23]([H:83])([H:84])[H:85])[C:24]([C:25]([C:26](=[C:27]([C:28]([H:86])([H:87])[H:88])[C:29]([C:30]([C:31](=[C:32]([C:33]([H:89])([H:90])[H:91])[C:34]([C:35]([C:36](=[C:37]([C:38]([H:92])([H:93])[H:94])[C:39]([C:40]([C:41](=[C:42]([C:43]([H:95])([H:96])[H:97])[C:44]([C:45]([C:46](=[C:47]([C:48]([H:98])([H:99])[H:100])[C:49]([C:50]([C:51](=[C:52]([C:53]([H:101])([H:102])[H:103])[C:54]([C:55]([C:56](=[C:57]([C:58]([H:104])([H:105])[H:106])[C:59]([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: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].[O:64]=[C:65]1[O:66][C:67]([H:165])([H:166])[C@:68]([O:69][H:167])([H:168])[C@@:70]([O:71][H:169])([H:170])[C@:72]1([O:73][H:171])[H:172]