SMIRKS
[H][O:8][C@@:7]1([H:69])[C@@:6]([O:5][C@@:4]2([H:81])[C@@:3]([O:2][C:1]([H:90])([H:91])[H:92])([H:66])[C@:26]([O:27][H:88])([H:89])[C@:24]([O:25][H:86])([H:87])[C@:21]([C:22]([O:23][H:82])([H:83])[H:84])([H:85])[O:20]2)([H:67])[C@:17]([C:18]([O:19][H:77])([H:78])[H:79])([H:80])[O:16][C@:14]([O:15][H:75])([H:76])[C@@:9]1([N:10]([C:11]([C:12]([H:70])([H:71])[H:72])=[O:13])[H:73])[H:74].[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])[C@@:4]([O:5][C@@:6]2([H:67])[C@@:7]([O:8][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:69])[C@:9]([N:10]([C:11]([C:12]([H:70])([H:71])[H:72])=[O:13])[H:73])([H:74])[C@@:14]([O:15][H:75])([H:76])[O:16][C@@:17]2([C:18]([O:19][H:77])([H:78])[H:79])[H:80])([H:81])[O:20][C@@:21]([C:22]([O:23][H:82])([H:83])[H:84])([H:85])[C@@:24]([O:25][H:86])([H:87])[C@@:26]1([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-C1263 - Reaction Operator C
([H]-[#8:8].[#6@:26]-[#6@:24]-[#6@:21].[#6@:17].[#6@:14]-[#6@@:9]).[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]>>([#8:8]-[#6@@:31].[#6@:9]-[#6@@:14].[#6@@:17].[#6@@:21]-[#6@@:24]-[#6@@:26])
EVODEX.1-N1575 - Reaction Operator N
([H]-[#8:8]-[#6@:7]1-[#6@@:6]-[#6@:17](-[#6:18])(-[H:80])-[#8:16]-[#6@:14](-[#8:15])(-[H:76])-[#6@@:9]-1(-[#7:10])-[H:74].[#8:27]-[#6@@:26](-[#6@@:3])(-[H:89])-[#6@:24](-[#8:25])(-[H:87])-[#6@:21](-[#6:22])(-[H:85])-[#8:20]).[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]>>([#8:8](-[#6@@:7]1-[#6@@:6]-[#6@:17](-[#8:16]-[#6@:14](-[#6@@:9]-1(-[#7:10])-[H:74])(-[#8:15])-[H:76])(-[#6:18])-[H:80])-[#6@@:31](-[H:108])(-[#8:30])-[#6@:60].[#8:20]-[#6@@:21](-[#6:22])(-[H:85])-[#6@@:24](-[#8:25])(-[H:87])-[#6@@:26](-[#6@@:3])(-[#8:27])-[H:89])
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-R3209
[H][O:8][C@@:7]1([H:69])[C@@:6]([O:5][C@@:4]2([H:81])[C@@:3]([O:2][C:1]([H:90])([H:91])[H:92])([H:66])[C@:26]([O:27][H:88])([H:89])[C@:24]([O:25][H:86])([H:87])[C@:21]([C:22]([O:23][H:82])([H:83])[H:84])([H:85])[O:20]2)([H:67])[C@:17]([C:18]([O:19][H:77])([H:78])[H:79])([H:80])[O:16][C@:14]([O:15][H:75])([H:76])[C@@:9]1([N:10]([C:11]([C:12]([H:70])([H:71])[H:72])=[O:13])[H:73])[H:74].[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])[C@@:4]([O:5][C@@:6]2([H:67])[C@@:7]([O:8][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:69])[C@:9]([N:10]([C:11]([C:12]([H:70])([H:71])[H:72])=[O:13])[H:73])([H:74])[C@@:14]([O:15][H:75])([H:76])[O:16][C@@:17]2([C:18]([O:19][H:77])([H:78])[H:79])[H:80])([H:81])[O:20][C@@:21]([C:22]([O:23][H:82])([H:83])[H:84])([H:85])[C@@:24]([O:25][H:86])([H:87])[C@@:26]1([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]