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:49](=[O:50])[C:51]([S:52][H:106])([H:107])[H:108])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[N:53]([C:54]1:[N:55]:[C:56]([H:123]):[N:57]:[C:58]2:[C:59]:1:[N:60]:[C:61]([H:124]):[N:62]:2[C@:63]1([H:125])[O:64][C@@:65]([C:66]([O:67][P:68](=[O:69])([O:70][H:126])[O:71][P:72](=[O:73])([O:74][H:127])[O:75][H:128])([H:129])[H:130])([H:131])[C@:76]([O:77][H:132])([H:133])[C@:78]1([O:79][H:134])[H:135])([H:136])[H:137].[H][O:82][P:81](=[O:80])([O:83][H:139])[O:84][H:140]>>[C:49](=[O:50])([C:51]([S:52][H:106])([H:107])[H:108])[O:74][H:127].[N:53]([C:54]1:[N:55]:[C:56]([H:123]):[N:57]:[C:58]2:[C:59]:1:[N:60]:[C:61]([H:124]):[N:62]:2[C@:63]1([H:125])[O:64][C@@:65]([C:66]([O:67][P:68](=[O:69])([O:70][H:126])[O:71][P:72](=[O:73])([O:75][H:128])[O:82][P:81](=[O:80])([O:83][H:139])[O:84][H:140])([H:129])[H:130])([H:131])[C@:76]([O:77][H:132])([H:133])[C@:78]1([O:79][H:134])[H:135])([H:136])[H:137]
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-R7280
[C:1]([C:2]([C:3]([H:85])([H:86])[H:87])([C:4]([O:5][P:6](=[O:7])([O:8][H:88])[O:9][P:10](=[O:11])([O:12][H:89])[O:13][C:14]([C@@:15]1([H:90])[O:16][C@:17]([N:18]2:[C:19]([H:91]):[N:20]:[C:21]3:[C:22]([N:23]([H:92])[H:93]):[N:24]:[C:25]([H:94]):[N:26]:[C:27]:2:3)([H:95])[C@@:28]([O:29][H:96])([H:97])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:98])[O:35][H:99])[H:100])([H:101])[H:102])([H:103])[H:104])[C@@:36]([O:37][H:105])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:49](=[O:50])[C:51]([S:52][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].[N:53]([C:54]1:[N:55]:[C:56]([H:123]):[N:57]:[C:58]2:[C:59]:1:[N:60]:[C:61]([H:124]):[N:62]:2[C@:63]1([H:125])[O:64][C@@:65]([C:66]([O:67][P:68](=[O:69])([O:70][H:126])[O:71][P:72](=[O:73])([O:74][H:127])[O:75][H:128])([H:129])[H:130])([H:131])[C@:76]([O:77][H:132])([H:133])[C@:78]1([O:79][H:134])[H:135])([H:136])[H:137].[H][O:82][P:81](=[O:80])([O:83][H:139])[O:84][H:140]>>[C:49](=[O:50])([C:51]([S:52][H:106])([H:107])[H:108])[O:74][H:127].[H][S:48][C:47]([C:46]([N:45]([C:43]([C:42]([C:41]([N:40]([C:38]([C@@:36]([C:2]([C:1]([H:120])([H:121])[H:122])([C:3]([H:85])([H:86])[H:87])[C:4]([O:5][P:6](=[O:7])([O:8][H:88])[O:9][P:10](=[O:11])([O:12][H:89])[O:13][C:14]([C@@:15]1([H:90])[O:16][C@:17]([N:18]2:[C:19]([H:91]):[N:20]:[C:21]3:[C:22]([N:23]([H:92])[H:93]):[N:24]:[C:25]([H:94]):[N:26]:[C:27]:2:3)([H:95])[C@@:28]([O:29][H:96])([H:97])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:98])[O:35][H:99])[H:100])([H:101])[H:102])([H:103])[H:104])([O:37][H:105])[H:119])=[O:39])[H:118])([H:116])[H:117])([H:114])[H:115])=[O:44])[H:113])([H:111])[H:112])([H:109])[H:110].[N:53]([C:54]1:[N:55]:[C:56]([H:123]):[N:57]:[C:58]2:[C:59]:1:[N:60]:[C:61]([H:124]):[N:62]:2[C@:63]1([H:125])[O:64][C@@:65]([C:66]([O:67][P:68](=[O:69])([O:70][H:126])[O:71][P:72](=[O:73])([O:75][H:128])[O:82][P:81](=[O:80])([O:83][H:139])[O:84][H:140])([H:129])[H:130])([H:131])[C@:76]([O:77][H:132])([H:133])[C@:78]1([O:79][H:134])[H:135])([H:136])[H:137]