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:2]([C:1]([H:107])([H:108])[H:109])([C:3]([H:66])([H:67])[H:68])[C:4]([H:69])([H:70])[H:71])=[O:6])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][O:61][C@@:60]([C:59]([N+:56]([C:55]([H:123])([H:124])[H:125])([C:57]([H:110])([H:111])[H:112])[C:58]([H:113])([H:114])[H:115])([H:121])[H:122])([C:62]([C:63](=[O:64])[O:65][H:117])([H:118])[H:119])[H:120]>>[C:1]([C:2]([C:3]([H:66])([H:67])[H:68])([C:4]([H:69])([H:70])[H:71])[C:5](=[O:6])[O:61][C@@:60]([C:59]([N+:56]([C:55]([H:123])([H:124])[H:125])([C:57]([H:110])([H:111])[H:112])[C:58]([H:113])([H:114])[H:115])([H:121])[H:122])([C:62]([C:63](=[O:64])[O:65][H:117])([H:118])[H:119])[H:120])([H:107])([H:108])[H:109]
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-E546 - Reaction Operator E
[#6:4]-[#6:5](=[#8:6])-[#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].[#6:59]-[#6:60](-[#8:61]-[H])(-[#6:62])-[H:120]>>[#6:4]-[#6:5](=[#8:6])-[#8:61]-[#6@@:60](-[#6:59])(-[#6:62])-[H:120]
EVODEX.1-C5 - 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.[H]-[#8:61]>>[#6:49]-[#8:61]
EVODEX.1-N3 - 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]-[#6:12](-[#6:11])=[#8:13])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:72]-[#6:71]>>[#6:11]-[#6:12](=[#8:13])-[#8:72]-[#6:71]
EVODEX.1-Em48 - Reaction Operator Em
[#6]-[#16]-[#6:12](-[#6:11])=[#8:13].[H]-[#8:72]-[#6:71]>>[#6:11]-[#6:12](=[#8:13])-[#8:72]-[#6:71]
EVODEX.1-Nm40 - Reaction Operator Nm
[#6]-[#16]-[#6:12](-[#6:11])=[#8:13].[H]-[#8:72]-[#6:71]>>[#6:11]-[#6:12](=[#8:13])-[#8:72]-[#6:71]
Source Full Reactions
EVODEX.1-R2039
[C:1]([C:2]([C:3]([H:66])([H:67])[H:68])([C:4]([H:69])([H:70])[H:71])[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:72])([C:20]([C:21]([H:73])([H:74])[H:75])([C:22]([H:76])([H:77])[H:78])[C:23]([O:24][P:25](=[O:26])([O:27][H:79])[O:28][P:29](=[O:30])([O:31][H:80])[O:32][C:33]([C@@:34]1([H:81])[O:35][C@:36]([N:37]2:[C:38]([H:82]):[N:39]:[C:40]3:[C:41]([N:42]([H:83])[H:84]):[N:43]:[C:44]([H:85]):[N:45]:[C:46]:2:3)([H:86])[C@@:47]([O:48][H:87])([H:88])[C@@:49]1([O:50][P:51](=[O:52])([O:53][H:89])[O:54][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][O:61][C@@:60]([C:59]([N+:56]([C:55]([H:123])([H:124])[H:125])([C:57]([H:110])([H:111])[H:112])[C:58]([H:113])([H:114])[H:115])([H:121])[H:122])([C:62]([C:63](=[O:64])[O:65][H:117])([H:118])[H:119])[H:120]>>[C:1]([C:2]([C:3]([H:66])([H:67])[H:68])([C:4]([H:69])([H:70])[H:71])[C:5](=[O:6])[O:61][C@@:60]([C:59]([N+:56]([C:55]([H:123])([H:124])[H:125])([C:57]([H:110])([H:111])[H:112])[C:58]([H:113])([H:114])[H:115])([H:121])[H:122])([C:62]([C:63](=[O:64])[O:65][H:117])([H:118])[H:119])[H:120])([H:107])([H:108])[H:109].[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:72])([C:20]([C:21]([H:73])([H:74])[H:75])([C:22]([H:76])([H:77])[H:78])[C:23]([O:24][P:25](=[O:26])([O:27][H:79])[O:28][P:29](=[O:30])([O:31][H:80])[O:32][C:33]([C@@:34]1([H:81])[O:35][C@:36]([N:37]2:[C:38]([H:82]):[N:39]:[C:40]3:[C:41]([N:42]([H:83])[H:84]):[N:43]:[C:44]([H:85]):[N:45]:[C:46]:2:3)([H:86])[C@@:47]([O:48][H:87])([H:88])[C@@:49]1([O:50][P:51](=[O:52])([O:53][H:89])[O:54][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]