EVODEX.1-P2686 - Partial Reaction

SMIRKS

[H]OP(=O)(O[H])OP(=O)(O[H])O[C:66]([C:65](=[C:63]([C:62]([C:61]([C:60](=[C:58]([C:57]([N:56]([C:55]1:[C:54]([H:125]):[C:53]([H:124]):[C:52]([H:123]):[C:51]([O:50][C:49]([H:147])([H:148])[H:149]):[C:76]:1[H:146])[H:145])([H:143])[H:144])[C:59]([H:126])([H:127])[H:128])[H:142])([H:140])[H:141])([H:138])[H:139])[C:64]([H:129])([H:130])[H:131])[H:137])([H:135])[H:136]>>[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:66]([C:65](=[C:63]([C:62]([C:61]([C:60](=[C:58]([C:57]([N:56]([C:55]1:[C:54]([H:125]):[C:53]([H:124]):[C:52]([H:123]):[C:51]([O:50][C:49]([H:147])([H:148])[H:149]):[C:76]:1[H:146])[H:145])([H:143])[H:144])[C:59]([H:126])([H:127])[H:128])[H:142])([H:140])[H:141])([H:138])[H:139])[C:64]([H:129])([H:130])[H:131])[H:137])([H:135])[H:136])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-R3415

[H][S:15][C:14]([C@@:13]([C:11]([N:10]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:2]([C:1]([H:120])([H:121])[H:122])([C:3]([H:77])([H:78])[H:79])[H:119])([H:117])[H:118])([C:40](=[O:41])[N:42]([C@@:43]([C:44]([O:45][H:110])([H:111])[H:112])([C:46](=[O:47])[O:48][H:113])[H:114])[H:115])[H:116])[H:109])=[O:8])([C:37]([C:38]([H:101])([H:102])[H:103])([C:39]([H:104])([H:105])[H:106])[H:107])[H:108])[H:100])=[O:12])([N:16]([C:17](=[O:18])[C:19]([N:20]([S:21](=[O:22])(=[O:23])[C:24]1:[C:25]([H:83]):[C:26]([H:84]):[C:27]([H:85]):[C:28]2:[C:29]([N:30]([C:31]([H:86])([H:87])[H:88])[C:32]([H:89])([H:90])[H:91]):[C:33]([H:92]):[C:34]([H:93]):[C:35]([H:94]):[C:36]:1:2)[H:95])([H:96])[H:97])[H:98])[H:99])([H:81])[H:82].[C:49]([O:50][C:51]1:[C:52]([H:123]):[C:53]([H:124]):[C:54]([H:125]):[C:55]([N:56]([C:57]([C:58]([C:59]([H:126])([H:127])[H:128])=[C:60]([C:61]([C:62]([C:63]([C:64]([H:129])([H:130])[H:131])=[C:65]([C:66]([O:67][P:68](=[O:69])([O:70][H:132])[O:71][P:72](=[O:73])([O:74][H:133])[O:75][H:134])([H:135])[H:136])[H:137])([H:138])[H:139])([H:140])[H:141])[H:142])([H:143])[H:144])[H:145]):[C:76]:1[H:146])([H:147])([H:148])[H:149]>>[C:1]([C:2]([C:3]([H:77])([H:78])[H:79])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@@:9]([N:10]([C:11](=[O:12])[C@:13]([C:14]([S:15][C:66]([C:65](=[C:63]([C:62]([C:61]([C:60](=[C:58]([C:57]([N:56]([C:55]1:[C:54]([H:125]):[C:53]([H:124]):[C:52]([H:123]):[C:51]([O:50][C:49]([H:147])([H:148])[H:149]):[C:76]:1[H:146])[H:145])([H:143])[H:144])[C:59]([H:126])([H:127])[H:128])[H:142])([H:140])[H:141])([H:138])[H:139])[C:64]([H:129])([H:130])[H:131])[H:137])([H:135])[H:136])([H:81])[H:82])([N:16]([C:17](=[O:18])[C:19]([N:20]([S:21](=[O:22])(=[O:23])[C:24]1:[C:25]([H:83]):[C:26]([H:84]):[C:27]([H:85]):[C:28]2:[C:29]([N:30]([C:31]([H:86])([H:87])[H:88])[C:32]([H:89])([H:90])[H:91]):[C:33]([H:92]):[C:34]([H:93]):[C:35]([H:94]):[C:36]:1:2)[H:95])([H:96])[H:97])[H:98])[H:99])[H:100])([C:37]([C:38]([H:101])([H:102])[H:103])([C:39]([H:104])([H:105])[H:106])[H:107])[H:108])[H:109])([C:40](=[O:41])[N:42]([C@@:43]([C:44]([O:45][H:110])([H:111])[H:112])([C:46](=[O:47])[O:48][H:113])[H:114])[H:115])[H:116])([H:117])[H:118])[H:119])([H:120])([H:121])[H:122].[H][O:67][P:68](=[O:69])([O:70][H:132])[O:71][P:72](=[O:73])([O:74][H:133])[O:75][H:134]