SMIRKS
[H][O:20][C@@:19]1([H:81])[C@:17]([O:18][H:78])([H:79])[C@:14]([C:15]([O:16][H:74])([H:75])[H:76])([H:77])[O:13][C@:12]([O:11][C@:10]2([H:84])[C:8]([O:9][H:71])([H:72])[C@@:5]([C:6]([O:7][H:67])([H:68])[H:69])([H:70])[O:4][C@@:3]([O:2][C:1]([H:90])([H:91])[H:92])([H:66])[C:23]2([N:24]([C:25]([C:26]([H:85])([H:86])[H:87])=[O:27])[H:88])[H:89])([H:73])[C:21]1([O:22][H:82])[H:83].[H]N=C1:N([H]):C(=O):C2:N:C([H]):N([C@]3([H])O[C@]([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[C@@:31]4([H:108])[O:30][C@:29]([C:28]([H:115])([H:116])[H:117])([H:93])[C@:64]([O:65][H:113])([H:114])[C@:62]([O:63][H:111])([H:112])[C@@:60]4([O:61][H:109])[H:110])[C@@]([H])(O[H])[C@@]3([H])O[H]):C:2:N:1[H]>>[C:1]([O:2][C@@:3]1([H:66])[O:4][C@:5]([C:6]([O:7][H:67])([H:68])[H:69])([H:70])[C:8]([O:9][H:71])([H:72])[C@:10]([O:11][C@:12]2([H:73])[O:13][C@@:14]([C:15]([O:16][H:74])([H:75])[H:76])([H:77])[C@@:17]([O:18][H:78])([H:79])[C@@:19]([O:20][C@@:31]3([H:108])[O:30][C@:29]([C:28]([H:115])([H:116])[H:117])([H:93])[C@:64]([O:65][H:113])([H:114])[C@:62]([O:63][H:111])([H:112])[C@@:60]3([O:61][H:109])[H:110])([H:81])[C:21]2([O:22][H:82])[H:83])([H:84])[C:23]1([N:24]([C:25]([C:26]([H:85])([H:86])[H:87])=[O:27])[H:88])[H:89])([H:90])([H:91])[H:92]
Derived Operators
EVODEX.1-F390 - Elemental Balance
| P | -2 |
| O | -11 |
| C | -10 |
| N | -5 |
| H | -15 |
EVODEX.1-M39 - Mass Difference
-443.02444999999994
EVODEX.1-E1193 - Reaction Operator E
[#8:16]1-[#6@:15]-[#6@:50](-[#6@:48](-[#6@@:46](-[#6@:17]-1(-[#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](=[#8]):[#7](-[H]):[#6](=[#7]-[H]):[#7](-[H]):[#6]:2:3)(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H])-[H:67])(-[#8:47])-[H:69])(-[#8:49])-[H:71])(-[#8:51])-[H:73].[#8:13](-[#6@:12])-[H]>>[#8:13](-[#6@:12])-[#6@@:17]1(-[H:67])-[#8:16]-[#6@:15]-[#6@:50](-[#8:51])(-[H:73])-[#6@:48](-[#8:49])(-[H:71])-[#6@@:46]-1(-[#8:47])-[H:69]
EVODEX.1-C1061 - Reaction Operator C
([H]-[#8:20].[#6@:17]-[#6@:14].[#6@@:5]).[H]-[#7]=[#6]1:[#7](-[H]):[#6](=[#8]):[#6]2:[#7]:[#6](-[H]):[#7](-[#6@]3(-[H])-[#8]-[#6@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6@@:31])-[#6@@](-[H])(-[#8]-[H])-[#6@@]-3(-[H])-[#8]-[H]):[#6]:2:[#7]:1-[H]>>([#8:20]-[#6@@:31].[#6@:5].[#6@@:14]-[#6@@:17])
EVODEX.1-N1576 - Reaction Operator N
([H]-[#8:20]-[#6@@:19]-[#6@:17](-[#8:18])(-[H:79])-[#6@:14](-[#6:15])(-[H:77])-[#8:13].[#6:8]-[#6@@:5](-[#6:6])(-[H:70])-[#8:4]).[H]-[#7]=[#6]1:[#7](-[H]):[#6](=[#8]):[#6]2:[#7]:[#6](-[H]):[#7](-[#6@]3(-[H])-[#8]-[#6@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6@@:31](-[H:108])(-[#8:30])-[#6@@:60])-[#6@@](-[H])(-[#8]-[H])-[#6@@]-3(-[H])-[#8]-[H]):[#6]:2:[#7]:1-[H]>>([#8:4]-[#6@:5](-[#6:6])(-[H:70])-[#6:8].[#8:13]-[#6@@:14](-[#6:15])(-[H:77])-[#6@@:17](-[#8:18])(-[H:79])-[#6@@:19]-[#8:20]-[#6@@:31](-[H:108])(-[#8:30])-[#6@@:60])
EVODEX.1-Em13 - Reaction Operator Em
[#15]-[#8]-[#6:19](-[#8:20])-[#6:26].[H]-[#8:53]-[#6:52]>>[#6:19](-[#8:53]-[#6:52])(-[#8:20])-[#6:26]
EVODEX.1-Nm17 - Reaction Operator Nm
[#15]-[#8]-[#6:19](-[#8:20])-[#6:26].[H]-[#8:53]-[#6:52]>>[#6:19](-[#8:53]-[#6:52])(-[#8:20])-[#6:26]
Source Full Reactions
EVODEX.1-R3210
[H][O:20][C@@:19]1([H:81])[C@:17]([O:18][H:78])([H:79])[C@:14]([C:15]([O:16][H:74])([H:75])[H:76])([H:77])[O:13][C@:12]([O:11][C@:10]2([H:84])[C:8]([O:9][H:71])([H:72])[C@@:5]([C:6]([O:7][H:67])([H:68])[H:69])([H:70])[O:4][C@@:3]([O:2][C:1]([H:90])([H:91])[H:92])([H:66])[C:23]2([N:24]([C:25]([C:26]([H:85])([H:86])[H:87])=[O:27])[H:88])[H:89])([H:73])[C:21]1([O:22][H:82])[H:83].[C:28]([C@:29]1([H:93])[O:30][C@@:31]([O:32][P:33](=[O:34])([O:35][H:94])[O:36][P:37](=[O:38])([O:39][H:95])[O:40][C:41]([C@@:42]2([H:96])[O:43][C@:44]([N:45]3:[C:46]([H:97]):[N:47]:[C:48]4:[C:49](=[O:50]):[N:51]([H:98]):[C:52](=[N:53][H:99]):[N:54]([H:100]):[C:55]:3:4)([H:101])[C@@:56]([O:57][H:102])([H:103])[C@@:58]2([O:59][H:104])[H:105])([H:106])[H:107])([H:108])[C@:60]([O:61][H:109])([H:110])[C@@:62]([O:63][H:111])([H:112])[C@@:64]1([O:65][H:113])[H:114])([H:115])([H:116])[H:117]>>[C:1]([O:2][C@@:3]1([H:66])[O:4][C@:5]([C:6]([O:7][H:67])([H:68])[H:69])([H:70])[C:8]([O:9][H:71])([H:72])[C@:10]([O:11][C@:12]2([H:73])[O:13][C@@:14]([C:15]([O:16][H:74])([H:75])[H:76])([H:77])[C@@:17]([O:18][H:78])([H:79])[C@@:19]([O:20][C@@:31]3([H:108])[O:30][C@:29]([C:28]([H:115])([H:116])[H:117])([H:93])[C@:64]([O:65][H:113])([H:114])[C@:62]([O:63][H:111])([H:112])[C@@:60]3([O:61][H:109])[H:110])([H:81])[C:21]2([O:22][H:82])[H:83])([H:84])[C:23]1([N:24]([C:25]([C:26]([H:85])([H:86])[H:87])=[O:27])[H:88])[H:89])([H:90])([H:91])[H:92].[H][O:32][P:33](=[O:34])([O:35][H:94])[O:36][P:37](=[O:38])([O:39][H:95])[O:40][C:41]([C@@:42]1([H:96])[O:43][C@:44]([N:45]2:[C:46]([H:97]):[N:47]:[C:48]3:[C:49](=[O:50]):[N:51]([H:98]):[C:52](=[N:53][H:99]):[N:54]([H:100]):[C:55]:2:3)([H:101])[C@@:56]([O:57][H:102])([H:103])[C@@:58]1([O:59][H:104])[H:105])([H:106])[H:107]