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:5]([C:4]([C:3]([C:2]([C:1]([H:128])([H:129])[H:130])([H:126])[H:127])([H:124])[H:125])([H:122])[H:123])=[O:6])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[N:55]([C:56]1:[N:57]:[C:58]([H:131]):[N:59]:[C:60]2:[C:61]:1:[N:62]:[C:63]([H:132]):[N:64]:2[C@:65]1([H:133])[O:66][C@@:67]([C:68]([O:69][P:70](=[O:71])([O:72][H:134])[O:73][P:74](=[O:75])([O:76][H:135])[O:77][H:136])([H:137])[H:138])([H:139])[C@:78]([O:79][H:140])([H:141])[C@:80]1([O:81][H:142])[H:143])([H:144])[H:145].[H][O:84][P:83](=[O:82])([O:85][H:147])[O:86][H:148]>>[C:1]([C:2]([C:3]([C:4]([C:5](=[O:6])[O:76][H:135])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])([H:128])([H:129])[H:130].[N:55]([C:56]1:[N:57]:[C:58]([H:131]):[N:59]:[C:60]2:[C:61]:1:[N:62]:[C:63]([H:132]):[N:64]:2[C@:65]1([H:133])[O:66][C@@:67]([C:68]([O:69][P:70](=[O:71])([O:72][H:134])[O:73][P:74](=[O:75])([O:77][H:136])[O:84][P:83](=[O:82])([O:85][H:147])[O:86][H:148])([H:137])[H:138])([H:139])[C@:78]([O:79][H:140])([H:141])[C@:80]1([O:81][H:142])[H:143])([H:144])[H:145]
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-E553 - Reaction Operator E
[#6](-[#6](-[#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])-[#6@@](-[#8]-[H])(-[#6](=[#8])-[#7](-[#6](-[#6](-[#6](=[#8])-[#7](-[#6](-[#6](-[#16]-[#6:49](=[#8:50])-[#6@:51])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H].[#8:80]-[#15:81](=[#8:82])(-[#8:83]-[H:143])-[#8:84].[#15:90]-[#8:91]-[H]>>[#6:49](=[#8:50])(-[#6@:51])-[#8:83]-[H:143].[#8:80]-[#15:81](=[#8:82])(-[#8:84])-[#8:91]-[#15:90]
EVODEX.1-C769 - 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]-[#6:49])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[#15:76]-[#8:78].[H]-[#8:86]>>[#6:49]-[#8:78].[#15:76]-[#8:86]
EVODEX.1-N980 - 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]-[#6:49](=[#8:50])-[#6@:51])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[#8:75]-[#15:76](=[#8:77])(-[#8:78]-[H:133])-[#8:79].[H]-[#8:86]-[#15:85]>>[#6:49](=[#8:50])(-[#6@:51])-[#8:78]-[H:133].[#8:75]-[#15:76](=[#8:77])(-[#8:79])-[#8:86]-[#15:85]
EVODEX.1-Em792 - Reaction Operator Em
[#6]-[#16]-[#6:49](=[#8:50])-[#6:51].[#8:75]-[#15:76](=[#8:77])(-[#8:78])-[#8:79].[H]-[#8:86]-[#15:85]>>[#6:49](=[#8:50])(-[#6:51])-[#8:78].[#8:75]-[#15:76](=[#8:77])(-[#8:79])-[#8:86]-[#15:85]
EVODEX.1-Cm316 - Reaction Operator Cm
[#16]-[#6:49].[#15:76]-[#8:78].[H]-[#8:86]>>[#6:49]-[#8:78].[#15:76]-[#8:86]
EVODEX.1-Nm713 - Reaction Operator Nm
[#6]-[#16]-[#6:49](=[#8:50])-[#6:51].[#8:75]-[#15:76](=[#8:77])(-[#8:78])-[#8:79].[H]-[#8:86]-[#15:85]>>[#6:49](=[#8:50])(-[#6:51])-[#8:78].[#8:75]-[#15:76](=[#8:77])(-[#8:79])-[#8:86]-[#15:85]
Source Full Reactions
EVODEX.1-R7291
[C:1]([C:2]([C:3]([C:4]([C:5](=[O:6])[S:7][C:8]([C:9]([N:10]([C:11](=[O:12])[C:13]([C:14]([N:15]([C:16](=[O:17])[C@:18]([O:19][H:87])([C:20]([C:21]([H:88])([H:89])[H:90])([C:22]([H:91])([H:92])[H:93])[C:23]([O:24][P:25](=[O:26])([O:27][H:94])[O:28][P:29](=[O:30])([O:31][H:95])[O:32][C:33]([C@@:34]1([H:96])[O:35][C@:36]([N:37]2:[C:38]([H:97]):[N:39]:[C:40]3:[C:41]([N:42]([H:98])[H:99]):[N:43]:[C:44]([H:100]):[N:45]:[C:46]:2:3)([H:101])[C@@:47]([O:48][H:102])([H:103])[C@@:49]1([O:50][P:51](=[O:52])([O:53][H:104])[O:54][H:105])[H:106])([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].[N:55]([C:56]1:[N:57]:[C:58]([H:131]):[N:59]:[C:60]2:[C:61]:1:[N:62]:[C:63]([H:132]):[N:64]:2[C@:65]1([H:133])[O:66][C@@:67]([C:68]([O:69][P:70](=[O:71])([O:72][H:134])[O:73][P:74](=[O:75])([O:76][H:135])[O:77][H:136])([H:137])[H:138])([H:139])[C@:78]([O:79][H:140])([H:141])[C@:80]1([O:81][H:142])[H:143])([H:144])[H:145].[H][O:84][P:83](=[O:82])([O:85][H:147])[O:86][H:148]>>[C:1]([C:2]([C:3]([C:4]([C:5](=[O:6])[O:76][H:135])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])([H:128])([H:129])[H:130].[N:55]([C:56]1:[N:57]:[C:58]([H:131]):[N:59]:[C:60]2:[C:61]:1:[N:62]:[C:63]([H:132]):[N:64]:2[C@:65]1([H:133])[O:66][C@@:67]([C:68]([O:69][P:70](=[O:71])([O:72][H:134])[O:73][P:74](=[O:75])([O:77][H:136])[O:84][P:83](=[O:82])([O:85][H:147])[O:86][H:148])([H:137])[H:138])([H:139])[C@:78]([O:79][H:140])([H:141])[C@:80]1([O:81][H:142])[H:143])([H:144])[H:145].[H][S:7][C:8]([C:9]([N:10]([C:11](=[O:12])[C:13]([C:14]([N:15]([C:16](=[O:17])[C@:18]([O:19][H:87])([C:20]([C:21]([H:88])([H:89])[H:90])([C:22]([H:91])([H:92])[H:93])[C:23]([O:24][P:25](=[O:26])([O:27][H:94])[O:28][P:29](=[O:30])([O:31][H:95])[O:32][C:33]([C@@:34]1([H:96])[O:35][C@:36]([N:37]2:[C:38]([H:97]):[N:39]:[C:40]3:[C:41]([N:42]([H:98])[H:99]):[N:43]:[C:44]([H:100]):[N:45]:[C:46]:2:3)([H:101])[C@@:47]([O:48][H:102])([H:103])[C@@:49]1([O:50][P:51](=[O:52])([O:53][H:104])[O:54][H:105])[H:106])([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]