Mrv1652305152117322D
20 21 0 0 1 0 999 V2000
0.0469 5.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0478 4.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2950 3.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8253 2.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2353 4.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 1.1104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0701 1.9354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6411 1.9354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 2.3479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7845 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4534 1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8859 2.9799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 0.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 1.5229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 1.5229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5549 2.7559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
6 5 3 0 0 0 0
7 1 2 0 0 0 0
7 2 1 0 0 0 0
7 5 1 0 0 0 0
8 3 1 0 0 0 0
9 4 1 0 0 0 0
10 8 1 0 0 0 0
12 6 1 1 0 0 0
12 9 1 0 0 0 0
12 10 1 0 0 0 0
9 13 1 1 0 0 0
14 11 2 0 0 0 0
12 15 1 6 0 0 0
16 8 1 0 0 0 0
16 11 1 0 0 0 0
17 10 1 0 0 0 0
17 11 1 0 0 0 0
8 18 1 6 0 0 0
9 19 1 6 0 0 0
10 20 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0025820
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]12OC(=O)O[C@@]1([H])[C@@](O)(C#CC(C)=C)[C@@]([H])(O)C=C2
> <INCHI_IDENTIFIER>
InChI=1S/C12H12O5/c1-7(2)5-6-12(15)9(13)4-3-8-10(12)17-11(14)16-8/h3-4,8-10,13,15H,1H2,2H3/t8-,9+,10-,12-/m1/s1
> <INCHI_KEY>
WQZDZOAJQYMPDE-DTHBNOIPSA-N
> <FORMULA>
C12H12O5
> <MOLECULAR_WEIGHT>
236.223
> <EXACT_MASS>
236.068473486
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
22.756075801538984
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3aR,4R,5S,7aR)-4,5-dihydroxy-4-(3-methylbut-3-en-1-yn-1-yl)-3a,4,5,7a-tetrahydro-2H-1,3-benzodioxol-2-one
> <ALOGPS_LOGP>
0.23
> <JCHEM_LOGP>
0.9570933236666668
> <ALOGPS_LOGS>
-2.57
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.990363678593074
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.137741116979571
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6037923594523784
> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001
> <JCHEM_REFRACTIVITY>
58.580099999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.37e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3aR,4R,5S,7aR)-4,5-dihydroxy-4-(3-methylbut-3-en-1-yn-1-yl)-5,7a-dihydro-3aH-1,3-benzodioxol-2-one
> <JCHEM_VEBER_RULE>
0
$$$$