SMIRKS
[H][O:21][C:20]([C@@:18]([C@@:16]([C:15](=[C:14]([C:13]([C:12]([C:11]([C:10]([C:9]([C:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:87])([H:88])[H:89])([H:85])[H:86])([H:83])[H:84])([H:81])[H:82])([H:79])[H:80])([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:71])[H:72])([H:69])[H:70])([H:67])[H:68])([H:65])[H:66])([H:63])[H:64])[H:62])[H:61])([O:17][H:53])[H:60])([N:19]([H:54])[H:55])[H:59])([H:57])[H:58].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):C([H]):C(N([H])[H]):N:C:2=O)O[C@]1([H])C([H])([H])OP(=O)(O[H])O[P:29]([O:28][C:27]([C:26]([N+:23]([C:22]([H:114])([H:115])[H:116])([C:24]([H:90])([H:91])[H:92])[C:25]([H:93])([H:94])[H:95])([H:112])[H:113])([H:110])[H:111])(=[O:30])[O:31][H:96]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10]([C:11]([C:12]([C:13]([C:14](=[C:15]([C@@:16]([O:17][H:53])([C@@:18]([N:19]([H:54])[H:55])([C:20]([O:21][P:29]([O:28][C:27]([C:26]([N+:23]([C:22]([H:114])([H:115])[H:116])([C:24]([H:90])([H:91])[H:92])[C:25]([H:93])([H:94])[H:95])([H:112])[H:113])([H:110])[H:111])(=[O:30])[O:31][H:96])([H:57])[H:58])[H:59])[H:60])[H:61])[H:62])([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])([H:75])[H:76])([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])([H:87])([H:88])[H:89]
Derived Operators
EVODEX.1-F411 - Elemental Balance
| P | -1 |
| O | -8 |
| C | -9 |
| N | -3 |
| H | -14 |
EVODEX.1-M160 - Mass Difference
-323.05192
EVODEX.1-E1218 - Reaction Operator E
[#8:24]-[#15:25](=[#8:26])(-[#8:27])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6](-[H]):[#6](-[H]):[#6](=[#7]-[H]):[#7](-[H]):[#6]:2=[#8])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H].[#6:100]-[#8:101]-[H]>>[#8:24]-[#15:25](=[#8:26])(-[#8:27])-[#8:101]-[#6:100]
EVODEX.1-C995 - Reaction Operator C
[H]-[#8:23].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:50]>>[#8:23]-[#15:50]
EVODEX.1-N1234 - Reaction Operator N
[H]-[#8:23]-[#6:22].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:50](-[#8:49])(=[#8:51])-[#8:52]>>[#6:22]-[#8:23]-[#15:50](-[#8:49])(=[#8:51])-[#8:52]
EVODEX.1-Em5 - Reaction Operator Em
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
EVODEX.1-Nm6 - Reaction Operator Nm
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
Source Full Reactions
EVODEX.1-R4515
[H][O:21][C:20]([C@@:18]([C@@:16]([C:15](=[C:14]([C:13]([C:12]([C:11]([C:10]([C:9]([C:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:87])([H:88])[H:89])([H:85])[H:86])([H:83])[H:84])([H:81])[H:82])([H:79])[H:80])([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:71])[H:72])([H:69])[H:70])([H:67])[H:68])([H:65])[H:66])([H:63])[H:64])[H:62])[H:61])([O:17][H:53])[H:60])([N:19]([H:54])[H:55])[H:59])([H:57])[H:58].[C:22]([N+:23]([C:24]([H:90])([H:91])[H:92])([C:25]([H:93])([H:94])[H:95])[C:26]([C:27]([O:28][P:29](=[O:30])([O:31][H:96])[O:32][P:33](=[O:34])([O:35][H:97])[O:36][C:37]([C@@:38]1([H:98])[O:39][C@:40]([N:41]2:[C:42]([H:99]):[C:43]([H:100]):[C:44]([N:45]([H:101])[H:102]):[N:46]:[C:47]:2=[O:48])([H:103])[C@@:49]([O:50][H:104])([H:105])[C@@:51]1([O:52][H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])([H:115])[H:116]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10]([C:11]([C:12]([C:13]([C:14](=[C:15]([C@@:16]([O:17][H:53])([C@@:18]([N:19]([H:54])[H:55])([C:20]([O:21][P:29]([O:28][C:27]([C:26]([N+:23]([C:22]([H:114])([H:115])[H:116])([C:24]([H:90])([H:91])[H:92])[C:25]([H:93])([H:94])[H:95])([H:112])[H:113])([H:110])[H:111])(=[O:30])[O:31][H:96])([H:57])[H:58])[H:59])[H:60])[H:61])[H:62])([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])([H:75])[H:76])([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])([H:87])([H:88])[H:89].[H][O:32][P:33](=[O:34])([O:35][H:97])[O:36][C:37]([C@@:38]1([H:98])[O:39][C@:40]([N:41]2:[C:42]([H:99]):[C:43]([H:100]):[C:44]([N:45]([H:101])[H:102]):[N:46]:[C:47]:2=[O:48])([H:103])[C@@:49]([O:50][H:104])([H:105])[C@@:51]1([O:52][H:106])[H:107])([H:108])[H:109]