SMIRKS
[H][O:15][C@:14]1([H:72])[C:13]([H:69])([H:70])[C:12]2=[C:11]([H:68])[C:10]([H:66])([H:67])[C@@:9]3([H:65])[C@:8]4([H:64])[C:7]([H:62])([H:63])[C@:6]5([H:61])[C@@:4]([C:2]([C:1]([H:88])([H:89])[H:90])=[O:3])([O:5]5)[C@@:23]4([C:24]([H:85])([H:86])[H:87])[C:22]([H:83])([H:84])[C:21]([H:81])([H:82])[C@:20]3([H:80])[C@@:18]2([C:19]([H:77])([H:78])[H:79])[C:17]([H:75])([H:76])[C:16]1([H:73])[H:74]>>[H]OC([H])([H])[C@@]1([H])O[C@@]([H])([O:15][C@:14]2([H:72])[C:13]([H:69])([H:70])[C:12]3=[C:11]([H:68])[C:10]([H:66])([H:67])[C@@:9]4([H:65])[C@:8]5([H:64])[C:7]([H:62])([H:63])[C@:6]6([H:61])[C@@:4]([C:2]([C:1]([H:88])([H:89])[H:90])=[O:3])([O:5]6)[C@@:23]5([C:24]([H:85])([H:86])[H:87])[C:22]([H:83])([H:84])[C:21]([H:81])([H:82])[C@:20]4([H:80])[C@@:18]3([C:19]([H:77])([H:78])[H:79])[C:17]([H:75])([H:76])[C:16]2([H:73])[H:74])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
Derived Operators
EVODEX.1-F44 - Elemental Balance
| O | 5 |
| C | 6 |
| H | 10 |
EVODEX.1-M15 - Mass Difference
162.0528
EVODEX.1-E525 - Reaction Operator E
[#8:4](-[#6@@:3])-[H]>>[#8:4](-[#6@@:3])-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H]
EVODEX.1-C24 - Reaction Operator C
[H]-[#8:20]>>[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6](-[H])(-[#8:20])-[#6@@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H]
EVODEX.1-N9 - Reaction Operator N
[H]-[#8:48]-[#6@:47]>>[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8:48]-[#6@:47])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H]
Source Full Reactions
EVODEX.1-R3042
[H][O:15][C@:14]1([H:72])[C:13]([H:69])([H:70])[C:12]2=[C:11]([H:68])[C:10]([H:66])([H:67])[C@@:9]3([H:65])[C@:8]4([H:64])[C:7]([H:62])([H:63])[C@:6]5([H:61])[C@@:4]([C:2]([C:1]([H:88])([H:89])[H:90])=[O:3])([O:5]5)[C@@:23]4([C:24]([H:85])([H:86])[H:87])[C:22]([H:83])([H:84])[C:21]([H:81])([H:82])[C@:20]3([H:80])[C@@:18]2([C:19]([H:77])([H:78])[H:79])[C:17]([H:75])([H:76])[C:16]1([H:73])[H:74].[O:25]=[C:26]1:[C:27]([H:91]):[C:28]([H:92]):[N:29]([C@:30]2([H:93])[O:31][C@@:32]([C:33]([O:34][P:35](=[O:36])([O:37][H:94])[O:38][P:39](=[O:40])([O:41][H:95])[O:42][C@@:43]3([H:96])[O:44][C@@:45]([C:46]([O:47][H:97])([H:98])[H:99])([H:100])[C@:48]([O:49][H:101])([H:102])[C@@:50]([O:51][H:103])([H:104])[C@:52]3([O:53][H:105])[H:106])([H:107])[H:108])([H:109])[C@:54]([O:55][H:110])([H:111])[C@:56]2([O:57][H:112])[H:113]):[C:58](=[O:59]):[N:60]:1[H:114]>>[C:1]([C:2](=[O:3])[C@@:4]12[O:5][C@:6]1([H:61])[C:7]([H:62])([H:63])[C@@:8]1([H:64])[C@:9]3([H:65])[C:10]([H:66])([H:67])[C:11]([H:68])=[C:12]4[C:13]([H:69])([H:70])[C@:14]([O:15][C@:43]5([H:96])[O:44][C@@:45]([C:46]([O:47][H:97])([H:98])[H:99])([H:100])[C@:48]([O:49][H:101])([H:102])[C@@:50]([O:51][H:103])([H:104])[C@:52]5([O:53][H:105])[H:106])([H:72])[C:16]([H:73])([H:74])[C:17]([H:75])([H:76])[C@:18]4([C:19]([H:77])([H:78])[H:79])[C@@:20]3([H:80])[C:21]([H:81])([H:82])[C:22]([H:83])([H:84])[C@:23]21[C:24]([H:85])([H:86])[H:87])([H:88])([H:89])[H:90].[H][O:42][P:39]([O:38][P:35]([O:34][C:33]([C@@:32]1([H:109])[O:31][C@:30]([N:29]2:[C:28]([H:92]):[C:27]([H:91]):[C:26](=[O:25]):[N:60]([H:114]):[C:58]:2=[O:59])([H:93])[C@@:56]([O:57][H:112])([H:113])[C@@:54]1([O:55][H:110])[H:111])([H:107])[H:108])(=[O:36])[O:37][H:94])(=[O:40])[O:41][H:95]