EVODEX.1-P1805 - 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]([C:13]([C:14]([C:15]([C:16]([C:17]([C:18](=[O:19])[S:20][C:21]([C:22]([N:23]([C:24](=[O:25])[C:26]([C:27]([N:28]([C:29](=[O:30])[C@:31]([O:32][H:97])([C:33]([C:34]([H:98])([H:99])[H:100])([C:35]([H:101])([H:102])[H:103])[C:36]([O:37][P:38](=[O:39])([O:40][H:104])[O:41][P:42](=[O:43])([O:44][H:105])[O:45][C:46]([C@@:47]1([H:106])[O:48][C@:49]([N:50]2:[C:51]([H:107]):[N:52]:[C:53]3:[C:54]([N:55]([H:108])[H:109]):[N:56]:[C:57]([H:110]):[N:58]:[C:59]:2:3)([H:111])[C@@:60]([O:61][H:112])([H:113])[C@@:62]1([O:63][P:64](=[O:65])([O:66][H:114])[O:67][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]OP(=O)(O[H])OC([H])([H])[C@]([H])(O[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:160])([H:161])[H:162])([H:158])[H:159])([H:156])[H:157])([H:154])[H:155])([H:152])[H:153])[H:151])[H:150])([H:148])[H:149])[H:147])[H:146])([H:144])[H:145])([H:142])[H:143])([H:140])[H:141])([H:138])[H:139])([H:136])[H:137])([H:134])[H:135])([H:132])[H:133])=[O:19])C([H])([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].[H][S:20][C:21]([C:22]([N:23]([C:24](=[O:25])[C:26]([C:27]([N:28]([C:29](=[O:30])[C@:31]([O:32][H:97])([C:33]([C:34]([H:98])([H:99])[H:100])([C:35]([H:101])([H:102])[H:103])[C:36]([O:37][P:38](=[O:39])([O:40][H:104])[O:41][P:42](=[O:43])([O:44][H:105])[O:45][C:46]([C@@:47]1([H:106])[O:48][C@:49]([N:50]2:[C:51]([H:107]):[N:52]:[C:53]3:[C:54]([N:55]([H:108])[H:109]):[N:56]:[C:57]([H:110]):[N:58]:[C:59]:2:3)([H:111])[C@@:60]([O:61][H:112])([H:113])[C@@:62]1([O:63][P:64](=[O:65])([O:66][H:114])[O:67][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]

Derived Operators

EVODEX.1-F358 - Elemental Balance

P	1
O	7
C	21
H	41

EVODEX.1-M362 - Mass Difference

436.25913

EVODEX.1-E1149 - Reaction Operator E

[#6:15]-[#6:16](=[#8:17])-[#16:18]-[#6:19]>>[#6:15]-[#6:16](=[#8:17])-[#8]-[#6@](-[#6](-[#8]-[#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])=[#8])(-[H])-[H])(-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])(-[H])-[H])-[H].[#16:18](-[#6:19])-[H]

EVODEX.1-C332 - Reaction Operator C

[#6:20]-[#16:22]>>[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[H])(-[#8]-[#6:20])-[#6](-[H])(-[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].[H]-[#16:22]

EVODEX.1-N385 - Reaction Operator N

[#6:19]-[#6:20](=[#8:21])-[#16:22]-[#6:23]>>[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[H])(-[#8]-[#6:20](-[#6:19])=[#8:21])-[#6](-[H])(-[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].[H]-[#16:22]-[#6:23]

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-R2457

[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])[S:20][C:21]([C:22]([N:23]([C:24](=[O:25])[C:26]([C:27]([N:28]([C:29](=[O:30])[C@:31]([O:32][H:97])([C:33]([C:34]([H:98])([H:99])[H:100])([C:35]([H:101])([H:102])[H:103])[C:36]([O:37][P:38](=[O:39])([O:40][H:104])[O:41][P:42](=[O:43])([O:44][H:105])[O:45][C:46]([C@@:47]1([H:106])[O:48][C@:49]([N:50]2:[C:51]([H:107]):[N:52]:[C:53]3:[C:54]([N:55]([H:108])[H:109]):[N:56]:[C:57]([H:110]):[N:58]:[C:59]:2:3)([H:111])[C@@:60]([O:61][H:112])([H:113])[C@@:62]1([O:63][P:64](=[O:65])([O:66][H:114])[O:67][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][O:90][C@:89]([C:88]([O:87][C:85]([C: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]([H:201])([H:202])[H:203])([H:199])[H:200])([H:197])[H:198])([H:195])[H:196])([H:193])[H:194])([H:191])[H:192])([H:189])[H:190])([H:187])[H:188])[H:186])[H:185])([H:183])[H:184])([H:181])[H:182])([H:179])[H:180])([H:177])[H:178])([H:175])[H:176])([H:173])[H:174])([H:171])[H:172])=[O:86])([H:169])[H:170])([C:91]([O:92][P:93](=[O:94])([O:95][H:164])[O:96][H:165])([H:166])[H:167])[H:168]>>[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:90][C@:89]([C:88]([O:87][C:85]([C: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]([H:201])([H:202])[H:203])([H:199])[H:200])([H:197])[H:198])([H:195])[H:196])([H:193])[H:194])([H:191])[H:192])([H:189])[H:190])([H:187])[H:188])[H:186])[H:185])([H:183])[H:184])([H:181])[H:182])([H:179])[H:180])([H:177])[H:178])([H:175])[H:176])([H:173])[H:174])([H:171])[H:172])=[O:86])([H:169])[H:170])([C:91]([O:92][P:93](=[O:94])([O:95][H:164])[O:96][H:165])([H:166])[H:167])[H:168])([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][S:20][C:21]([C:22]([N:23]([C:24](=[O:25])[C:26]([C:27]([N:28]([C:29](=[O:30])[C@:31]([O:32][H:97])([C:33]([C:34]([H:98])([H:99])[H:100])([C:35]([H:101])([H:102])[H:103])[C:36]([O:37][P:38](=[O:39])([O:40][H:104])[O:41][P:42](=[O:43])([O:44][H:105])[O:45][C:46]([C@@:47]1([H:106])[O:48][C@:49]([N:50]2:[C:51]([H:107]):[N:52]:[C:53]3:[C:54]([N:55]([H:108])[H:109]):[N:56]:[C:57]([H:110]):[N:58]:[C:59]:2:3)([H:111])[C@@:60]([O:61][H:112])([H:113])[C@@:62]1([O:63][P:64](=[O:65])([O:66][H:114])[O:67][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]