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:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:115])([H:116])[H:117])([H:113])[H:114])([H:111])[H:112])([H:109])[H:110])([H:107])[H:108])=[O:7])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][O:69][N:68]([C:67]1:[C:66]([H:122]):[C:65]([H:121]):[C:64]2:[N:63]:[C:62]3:[C:57]([C:56]([H:125])([H:126])[H:127]):[C:58]([H:118]):[C:59]([H:119]):[C:60]([H:120]):[N:61]:3:[C:71]:2:[N:70]:1)[H:124]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6](=[O:7])[O:69][N:68]([C:67]1:[C:66]([H:122]):[C:65]([H:121]):[C:64]2:[N:63]:[C:62]3:[C:57]([C:56]([H:125])([H:126])[H:127]):[C:58]([H:118]):[C:59]([H:119]):[C:60]([H:120]):[N:61]:3:[C:71]:2:[N:70]:1)[H:124])([H:107])[H:108])([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])([H:116])[H:117]
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-E544 - Reaction Operator E
[#6:1]-[#6:2](=[#8:3])-[#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].[#7:66]-[#8:67]-[H]>>[#6:1]-[#6:2](=[#8:3])-[#8:67]-[#7:66]
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-N311 - 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]-[#6:2](-[#6:1])=[#8:3])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:67]-[#7:66]>>[#6:1]-[#6:2](=[#8:3])-[#8:67]-[#7:66]
EVODEX.1-Em429 - Reaction Operator Em
[#6]-[#16]-[#6:2](-[#6:1])=[#8:3].[H]-[#8:67]-[#7:66]>>[#6:1]-[#6:2](=[#8:3])-[#8:67]-[#7:66]
EVODEX.1-Nm385 - Reaction Operator Nm
[#6]-[#16]-[#6:2](-[#6:1])=[#8:3].[H]-[#8:67]-[#7:66]>>[#6:1]-[#6:2](=[#8:3])-[#8:67]-[#7:66]
Source Full Reactions
EVODEX.1-R1966
[C:1]([C:2]([C:3]([C:4]([C:5]([C:6](=[O:7])[S:8][C:9]([C:10]([N:11]([C:12](=[O:13])[C:14]([C:15]([N:16]([C:17](=[O:18])[C@:19]([O:20][H:72])([C:21]([C:22]([H:73])([H:74])[H:75])([C:23]([H:76])([H:77])[H:78])[C:24]([O:25][P:26](=[O:27])([O:28][H:79])[O:29][P:30](=[O:31])([O:32][H:80])[O:33][C:34]([C@@:35]1([H:81])[O:36][C@:37]([N:38]2:[C:39]([H:82]):[N:40]:[C:41]3:[C:42]([N:43]([H:83])[H:84]):[N:44]:[C:45]([H:85]):[N:46]:[C:47]:2:3)([H:86])[C@@:48]([O:49][H:87])([H:88])[C@@:50]1([O:51][P:52](=[O:53])([O:54][H:89])[O:55][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:111])[H:112])([H:113])[H:114])([H:115])([H:116])[H:117].[H][O:69][N:68]([C:67]1:[C:66]([H:122]):[C:65]([H:121]):[C:64]2:[N:63]:[C:62]3:[C:57]([C:56]([H:125])([H:126])[H:127]):[C:58]([H:118]):[C:59]([H:119]):[C:60]([H:120]):[N:61]:3:[C:71]:2:[N:70]:1)[H:124]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6](=[O:7])[O:69][N:68]([C:67]1:[C:66]([H:122]):[C:65]([H:121]):[C:64]2:[N:63]:[C:62]3:[C:57]([C:56]([H:125])([H:126])[H:127]):[C:58]([H:118]):[C:59]([H:119]):[C:60]([H:120]):[N:61]:3:[C:71]:2:[N:70]:1)[H:124])([H:107])[H:108])([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])([H:116])[H:117].[H][S:8][C:9]([C:10]([N:11]([C:12](=[O:13])[C:14]([C:15]([N:16]([C:17](=[O:18])[C@:19]([O:20][H:72])([C:21]([C:22]([H:73])([H:74])[H:75])([C:23]([H:76])([H:77])[H:78])[C:24]([O:25][P:26](=[O:27])([O:28][H:79])[O:29][P:30](=[O:31])([O:32][H:80])[O:33][C:34]([C@@:35]1([H:81])[O:36][C@:37]([N:38]2:[C:39]([H:82]):[N:40]:[C:41]3:[C:42]([N:43]([H:83])[H:84]):[N:44]:[C:45]([H:85]):[N:46]:[C:47]:2:3)([H:86])[C@@:48]([O:49][H:87])([H:88])[C@@:50]1([O:51][P:52](=[O:53])([O:54][H:89])[O:55][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]