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:2]([C:1]([H:108])([H:109])[H:110])([C:3]([H:67])([H:68])[H:69])[H:107])([H:105])[H:106])=[O:6])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][S:66][C:65]([C:64]([C:62]([C:61]([C:60]([C:59]([C:58]([C:56]([N:55]([H:126])[H:127])=[O:57])([H:124])[H:125])([H:122])[H:123])([H:120])[H:121])([H:118])[H:119])([S:63][H:111])[H:117])([H:115])[H:116])([H:113])[H:114]>>[C:1]([C:2]([C:3]([H:67])([H:68])[H:69])([C:4]([C:5](=[O:6])[S:66][C:65]([C:64]([C:62]([C:61]([C:60]([C:59]([C:58]([C:56]([N:55]([H:126])[H:127])=[O:57])([H:124])[H:125])([H:122])[H:123])([H:120])[H:121])([H:118])[H:119])([S:63][H:111])[H:117])([H:115])[H:116])([H:113])[H:114])([H:105])[H:106])[H:107])([H:108])([H:109])[H:110]
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-E542 - Reaction Operator E
[#6:15]-[#6:16](=[#8:17])-[#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].[#16:66](-[#6:67])-[H]>>[#6:15]-[#6:16](=[#8:17])-[#16:66]-[#6:67]
EVODEX.1-C305 - Reaction Operator C
[H]-[#16:27].[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]-[#6:43])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[#16:27]-[#6:43]
EVODEX.1-N351 - Reaction Operator N
[H]-[#16:27]-[#6:26].[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]-[#6:43](-[#6:42])=[#8:44])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[#6:26]-[#16:27]-[#6:43](-[#6:42])=[#8:44]
EVODEX.1-Em447 - Reaction Operator Em
[H]-[#16:27]-[#6:26].[#6]-[#16]-[#6:43](-[#6:42])=[#8:44]>>[#6:26]-[#16:27]-[#6:43](-[#6:42])=[#8:44]
EVODEX.1-Nm400 - Reaction Operator Nm
[H]-[#16:27]-[#6:26].[#6]-[#16]-[#6:43](-[#6:42])=[#8:44]>>[#6:26]-[#16:27]-[#6:43](-[#6:42])=[#8:44]
Source Full Reactions
EVODEX.1-R2131
[C:1]([C:2]([C:3]([H:67])([H:68])[H:69])([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:70])([C:20]([C:21]([H:71])([H:72])[H:73])([C:22]([H:74])([H:75])[H:76])[C:23]([O:24][P:25](=[O:26])([O:27][H:77])[O:28][P:29](=[O:30])([O:31][H:78])[O:32][C:33]([C@@:34]1([H:79])[O:35][C@:36]([N:37]2:[C:38]([H:80]):[N:39]:[C:40]3:[C:41]([N:42]([H:81])[H:82]):[N:43]:[C:44]([H:83]):[N:45]:[C:46]:2:3)([H:84])[C@@:47]([O:48][H:85])([H:86])[C@@:49]1([O:50][P:51](=[O:52])([O:53][H:87])[O:54][H:88])[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:102])([H:103])[H:104])([H:105])[H:106])[H:107])([H:108])([H:109])[H:110].[H][S:66][C:65]([C:64]([C:62]([C:61]([C:60]([C:59]([C:58]([C:56]([N:55]([H:126])[H:127])=[O:57])([H:124])[H:125])([H:122])[H:123])([H:120])[H:121])([H:118])[H:119])([S:63][H:111])[H:117])([H:115])[H:116])([H:113])[H:114]>>[C:1]([C:2]([C:3]([H:67])([H:68])[H:69])([C:4]([C:5](=[O:6])[S:66][C:65]([C:64]([C:62]([C:61]([C:60]([C:59]([C:58]([C:56]([N:55]([H:126])[H:127])=[O:57])([H:124])[H:125])([H:122])[H:123])([H:120])[H:121])([H:118])[H:119])([S:63][H:111])[H:117])([H:115])[H:116])([H:113])[H:114])([H:105])[H:106])[H:107])([H:108])([H:109])[H:110].[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:70])([C:20]([C:21]([H:71])([H:72])[H:73])([C:22]([H:74])([H:75])[H:76])[C:23]([O:24][P:25](=[O:26])([O:27][H:77])[O:28][P:29](=[O:30])([O:31][H:78])[O:32][C:33]([C@@:34]1([H:79])[O:35][C@:36]([N:37]2:[C:38]([H:80]):[N:39]:[C:40]3:[C:41]([N:42]([H:81])[H:82]):[N:43]:[C:44]([H:83]):[N:45]:[C:46]:2:3)([H:84])[C@@:47]([O:48][H:85])([H:86])[C@@:49]1([O:50][P:51](=[O:52])([O:53][H:87])[O:54][H:88])[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:102])([H:103])[H:104]