EVODEX.1-P2681 - Partial Reaction

SMIRKS

[H]OP(=O)(O[H])OP(=O)(O[H])O[C:4]([C:3](=[C:2]([C:1]([H:99])([H:100])[H:101])[C:14]([C:15]([C:16](=[C:17]([C:18]([H:82])([H:83])[H:84])[C:19]([O:20][C:21]([C:22]1:[C:23]([H:85]):[C:24]([H:86]):[C:25]([H:87]):[C:26]([H:88]):[C:27]:1[H:89])([H:90])[H:91])([H:92])[H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:81])([H:79])[H:80]>>[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])S(=O)(=O)C1:C([H]):C([H]):C([H]):C2:C(N(C([H])([H])[H])C([H])([H])[H]):C([H]):C([H]):C([H]):C:1:2)C([H])([H])S[C:4]([C:3](=[C:2]([C:1]([H:99])([H:100])[H:101])[C:14]([C:15]([C:16](=[C:17]([C:18]([H:82])([H:83])[H:84])[C:19]([O:20][C:21]([C:22]1:[C:23]([H:85]):[C:24]([H:86]):[C:25]([H:87]):[C:26]([H:88]):[C:27]:1[H:89])([H:90])[H:91])([H:92])[H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:81])([H:79])[H:80])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H]

Derived Operators

EVODEX.1-F422 - Elemental Balance

P	-2
O	2
C	31
S	2
N	6
H	42

EVODEX.1-M410 - Mass Difference

532.33386

EVODEX.1-E1231 - Reaction Operator E

[#8]=[#15](-[#8]-[H])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6:58](-[#6:59])(-[H:144])-[H:145]>>[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[#6@](-[#7](-[#6](=[#8])-[#6@@](-[#7](-[#6](=[#8])-[#6@](-[#6](-[#16]-[#6:58](-[#6:59])(-[H:144])-[H:145])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6](-[#7](-[#16](=[#8])(=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#7](-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)-[H])(-[H])-[H])-[H])-[H])-[H])(-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])-[H])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H]

EVODEX.1-C410 - Reaction Operator C

[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6:4]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#16](=[#8])(=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#7](-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)-[#6](-[H])(-[H])-[#16]-[#6:4])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#8]-[H]

EVODEX.1-N491 - Reaction Operator N

[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6:4](-[#6:3])(-[H:79])-[H:80]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#16](=[#8])(=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#7](-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)-[#6](-[H])(-[H])-[#16]-[#6:4](-[#6:3])(-[H:79])-[H:80])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#8]-[H]

EVODEX.1-Em526 - Reaction Operator Em

[#15]-[#8]-[#6:4]-[#6:3]>>[#6]-[#16]-[#6:4]-[#6:3]

EVODEX.1-Cm102 - Reaction Operator Cm

[#8]-[#6:57]>>[#16]-[#6:57]

EVODEX.1-Nm477 - Reaction Operator Nm

[#15]-[#8]-[#6:4]-[#6:3]>>[#6]-[#16]-[#6:4]-[#6:3]

Source Full Reactions

EVODEX.1-R3411

[C:1]([C:2](=[C:3]([C:4]([O:5][P:6](=[O:7])([O:8][H:76])[O:9][P:10](=[O:11])([O:12][H:77])[O:13][H:78])([H:79])[H:80])[H:81])[C:14]([C:15]([C:16](=[C:17]([C:18]([H:82])([H:83])[H:84])[C:19]([O:20][C:21]([C:22]1:[C:23]([H:85]):[C:24]([H:86]):[C:25]([H:87]):[C:26]([H:88]):[C:27]:1[H:89])([H:90])[H:91])([H:92])[H:93])[H:94])([H:95])[H:96])([H:97])[H:98])([H:99])([H:100])[H:101].[H][S:42][C:41]([C@@:40]([C:38]([N:37]([C@:36]([C:34]([N:33]([C@@:32]([C:31]([C:29]([C:28]([H:145])([H:146])[H:147])([C:30]([H:102])([H:103])[H:104])[H:144])([H:142])[H:143])([C:67](=[O:68])[N:69]([C@@:70]([C:71]([O:72][H:135])([H:136])[H:137])([C:73](=[O:74])[O:75][H:138])[H:139])[H:140])[H:141])[H:134])=[O:35])([C:64]([C:65]([H:126])([H:127])[H:128])([C:66]([H:129])([H:130])[H:131])[H:132])[H:133])[H:125])=[O:39])([N:43]([C:44](=[O:45])[C:46]([N:47]([S:48](=[O:49])(=[O:50])[C:51]1:[C:52]([H:108]):[C:53]([H:109]):[C:54]([H:110]):[C:55]2:[C:56]([N:57]([C:58]([H:111])([H:112])[H:113])[C:59]([H:114])([H:115])[H:116]):[C:60]([H:117]):[C:61]([H:118]):[C:62]([H:119]):[C:63]:1:2)[H:120])([H:121])[H:122])[H:123])[H:124])([H:106])[H:107]>>[C:1]([C:2](=[C:3]([C:4]([S:42][C:41]([C@@:40]([C:38]([N:37]([C@:36]([C:34]([N:33]([C@@:32]([C:31]([C:29]([C:28]([H:145])([H:146])[H:147])([C:30]([H:102])([H:103])[H:104])[H:144])([H:142])[H:143])([C:67](=[O:68])[N:69]([C@@:70]([C:71]([O:72][H:135])([H:136])[H:137])([C:73](=[O:74])[O:75][H:138])[H:139])[H:140])[H:141])[H:134])=[O:35])([C:64]([C:65]([H:126])([H:127])[H:128])([C:66]([H:129])([H:130])[H:131])[H:132])[H:133])[H:125])=[O:39])([N:43]([C:44](=[O:45])[C:46]([N:47]([S:48](=[O:49])(=[O:50])[C:51]1:[C:52]([H:108]):[C:53]([H:109]):[C:54]([H:110]):[C:55]2:[C:56]([N:57]([C:58]([H:111])([H:112])[H:113])[C:59]([H:114])([H:115])[H:116]):[C:60]([H:117]):[C:61]([H:118]):[C:62]([H:119]):[C:63]:1:2)[H:120])([H:121])[H:122])[H:123])[H:124])([H:106])[H:107])([H:79])[H:80])[H:81])[C:14]([C:15]([C:16](=[C:17]([C:18]([H:82])([H:83])[H:84])[C:19]([O:20][C:21]([C:22]1:[C:23]([H:85]):[C:24]([H:86]):[C:25]([H:87]):[C:26]([H:88]):[C:27]:1[H:89])([H:90])[H:91])([H:92])[H:93])[H:94])([H:95])[H:96])([H:97])[H:98])([H:99])([H:100])[H:101].[H][O:5][P:6](=[O:7])([O:8][H:76])[O:9][P:10](=[O:11])([O:12][H:77])[O:13][H:78]