Mrv0541 02241212512D
18 20 0 0 0 0 999 V2000
-3.5652 1.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2326 0.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9777 0.1689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0172 1.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5652 2.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1254 1.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8978 0.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1527 0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6982 -0.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8766 -0.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3064 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4171 0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6738 1.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4947 -0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1037 0.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5265 1.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1368 -0.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5867 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 7 2 0 0 0 0
2 3 1 0 0 0 0
3 8 1 0 0 0 0
2 4 2 0 0 0 0
1 5 1 0 0 0 0
6 7 1 0 0 0 0
12 6 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
7 8 1 0 0 0 0
13 12 1 0 0 0 0
12 11 1 0 0 0 0
11 14 1 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
10 18 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0303014
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1=CC(=O)C2=C(C)CC3OC(=O)C(C)=C3C=C12
> <INCHI_IDENTIFIER>
InChI=1S/C15H14O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,6,13H,5H2,1-3H3
> <INCHI_KEY>
BAHMQESJBKGPTE-UHFFFAOYSA-N
> <FORMULA>
C15H14O3
> <MOLECULAR_WEIGHT>
242.2699
> <EXACT_MASS>
242.094294314
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
26.024462899080465
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3,5,8-trimethyl-2H,7H,9H,9aH-azuleno[6,5-b]furan-2,7-dione
> <ALOGPS_LOGP>
2.34
> <JCHEM_LOGP>
2.101020860666667
> <ALOGPS_LOGS>
-2.94
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.885991556915869
> <JCHEM_PKA_STRONGEST_BASIC>
-5.200099050991875
> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005
> <JCHEM_REFRACTIVITY>
70.17559999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.78e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,5,8-trimethyl-9H,9aH-azuleno[6,5-b]furan-2,7-dione
> <JCHEM_VEBER_RULE>
0
$$$$