EVODEX.1-P1719 - Partial Reaction

SMIRKS

[H]O[C@]1([H])[C@]([H])(OP(=O)(O[H])O[H])[C@@]([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])S[C:24]([C:23]([C:22]([C:21]([C:20]([C:19]([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:172])([H:173])[H:174])([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:157])[H:156])([H:154])[H:155])([H:152])[H:153])([H:150])[H:151])([H:148])[H:149])([H:146])[H:147])([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])([H:130])[H:131])=[O:25])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][N:92]([C@:91]([C@@:89]([C:88](=[C:87]([C:86]([C:85]([C:84]([C:83]([C:82]([C:81]([C:80]([C:79]([C:78]([C:77]([C:76]([C:75]([C:74]([H:209])([H:210])[H:211])([H:207])[H:208])([H:205])[H:206])([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])([H:189])[H:190])([H:187])[H:188])([H:185])[H:186])[H:184])[H:183])([O:90][H:175])[H:182])([C:93]([O:94][H:178])([H:179])[H:180])[H:181])[H:176]>>[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]([C:19]([C:20]([C:21]([C:22]([C:23]([C:24](=[O:25])[N:92]([C@:91]([C@@:89]([C:88](=[C:87]([C:86]([C:85]([C:84]([C:83]([C:82]([C:81]([C:80]([C:79]([C:78]([C:77]([C:76]([C:75]([C:74]([H:209])([H:210])[H:211])([H:207])[H:208])([H:205])[H:206])([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])([H:189])[H:190])([H:187])[H:188])([H:185])[H:186])[H:184])[H:183])([O:90][H:175])[H:182])([C:93]([O:94][H:178])([H:179])[H:180])[H:181])[H:176])([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]

Derived Operators

EVODEX.1-F49 - Elemental Balance

P	-3
O	-16
C	-21
S	-1
N	-7
H	-36

EVODEX.1-M7 - Mass Difference

-767.1154799999999

EVODEX.1-E547 - Reaction Operator E

[#6:1]-[#6:2](=[#8:3])-[#16]-[#6](-[#6](-[#7](-[#6](=[#8])-[#6](-[#6](-[#7](-[#6](=[#8])-[#6@](-[#8]-[H])(-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H].[#6:55]-[#6@:56](-[#7:57](-[H:99])-[H])(-[#6:58])-[H:102]>>[#6:1]-[#6:2](=[#8:3])-[#7:57](-[#6@@:56](-[#6:55])(-[#6:58])-[H:102])-[H:99]

EVODEX.1-C32 - Reaction Operator C

[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6:14])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#7:83]>>[#6:14]-[#7:83]

EVODEX.1-N10 - Reaction Operator N

[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6:14](-[#6:13])=[#8:15])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#7:83](-[#6:82])-[H:189]>>[#6:13]-[#6:14](=[#8:15])-[#7:83](-[#6:82])-[H:189]

EVODEX.1-Em58 - Reaction Operator Em

[#6]-[#16]-[#6:14](-[#6:13])=[#8:15].[H]-[#7:83]-[#6:82]>>[#6:13]-[#6:14](=[#8:15])-[#7:83]-[#6:82]

EVODEX.1-Cm45 - Reaction Operator Cm

[#16]-[#6:3].[H]-[#7:28]>>[#6:3]-[#7:28]

EVODEX.1-Nm55 - Reaction Operator Nm

[#6]-[#16]-[#6:14](-[#6:13])=[#8:15].[H]-[#7:83]-[#6:82]>>[#6:13]-[#6:14](=[#8:15])-[#7:83]-[#6:82]

Source Full Reactions

EVODEX.1-R2295

[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]([C:19]([C:20]([C:21]([C:22]([C:23]([C:24](=[O:25])[S:26][C:27]([C:28]([N:29]([C:30](=[O:31])[C:32]([C:33]([N:34]([C:35](=[O:36])[C@:37]([O:38][H:95])([C:39]([C:40]([H:96])([H:97])[H:98])([C:41]([H:99])([H:100])[H:101])[C:42]([O:43][P:44](=[O:45])([O:46][H:102])[O:47][P:48](=[O:49])([O:50][H:103])[O:51][C:52]([C@@:53]1([H:104])[O:54][C@:55]([N:56]2:[C:57]([H:105]):[N:58]:[C:59]3:[C:60]([N:61]([H:106])[H:107]):[N:62]:[C:63]([H:108]):[N:64]:[C:65]:2:3)([H:109])[C@@:66]([O:67][H:110])([H:111])[C@@:68]1([O:69][P:70](=[O:71])([O:72][H:112])[O:73][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][N:92]([C@:91]([C@@:89]([C:88](=[C:87]([C:86]([C:85]([C:84]([C:83]([C:82]([C:81]([C:80]([C:79]([C:78]([C:77]([C:76]([C:75]([C:74]([H:209])([H:210])[H:211])([H:207])[H:208])([H:205])[H:206])([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])([H:189])[H:190])([H:187])[H:188])([H:185])[H:186])[H:184])[H:183])([O:90][H:175])[H:182])([C:93]([O:94][H:178])([H:179])[H:180])[H:181])[H:176]>>[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]([C:19]([C:20]([C:21]([C:22]([C:23]([C:24](=[O:25])[N:92]([C@:91]([C@@:89]([C:88](=[C:87]([C:86]([C:85]([C:84]([C:83]([C:82]([C:81]([C:80]([C:79]([C:78]([C:77]([C:76]([C:75]([C:74]([H:209])([H:210])[H:211])([H:207])[H:208])([H:205])[H:206])([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])([H:189])[H:190])([H:187])[H:188])([H:185])[H:186])[H:184])[H:183])([O:90][H:175])[H:182])([C:93]([O:94][H:178])([H:179])[H:180])[H:181])[H:176])([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][S:26][C:27]([C:28]([N:29]([C:30](=[O:31])[C:32]([C:33]([N:34]([C:35](=[O:36])[C@:37]([O:38][H:95])([C:39]([C:40]([H:96])([H:97])[H:98])([C:41]([H:99])([H:100])[H:101])[C:42]([O:43][P:44](=[O:45])([O:46][H:102])[O:47][P:48](=[O:49])([O:50][H:103])[O:51][C:52]([C@@:53]1([H:104])[O:54][C@:55]([N:56]2:[C:57]([H:105]):[N:58]:[C:59]3:[C:60]([N:61]([H:106])[H:107]):[N:62]:[C:63]([H:108]):[N:64]:[C:65]:2:3)([H:109])[C@@:66]([O:67][H:110])([H:111])[C@@:68]1([O:69][P:70](=[O:71])([O:72][H:112])[O:73][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]