Mrv1652305152110272D
20 22 0 0 1 0 999 V2000
1.9432 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6425 2.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8124 0.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2470 1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7286 0.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0926 0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5232 1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5532 0.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0325 2.2499 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4626 1.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9878 0.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3386 0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8571 2.2242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5978 1.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7732 1.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9464 -0.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2917 2.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2406 2.2045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4671 2.9512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6817 2.1984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
8 1 1 0 0 0 0
8 5 2 0 0 0 0
9 2 1 1 0 0 0
10 6 1 0 0 0 0
10 7 2 0 0 0 0
11 3 1 0 0 0 0
11 8 1 0 0 0 0
12 5 1 0 0 0 0
12 10 1 0 0 0 0
13 4 1 0 0 0 0
13 9 1 0 0 0 0
14 9 1 0 0 0 0
14 11 2 0 0 0 0
15 12 2 0 0 0 0
15 14 1 0 0 0 0
16 6 1 0 0 0 0
13 17 1 6 0 0 0
18 7 1 0 0 0 0
18 15 1 0 0 0 0
9 19 1 6 0 0 0
13 20 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0018219
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(O)CCC2=C(C3=C(C=C2C)C(CO)=CO3)[C@@]1([H])C
> <INCHI_IDENTIFIER>
InChI=1S/C15H18O3/c1-8-5-12-10(6-16)7-18-15(12)14-9(2)13(17)4-3-11(8)14/h5,7,9,13,16-17H,3-4,6H2,1-2H3/t9-,13+/m0/s1
> <INCHI_KEY>
KFNIOOQVUNXCSG-TVQRCGJNSA-N
> <FORMULA>
C15H18O3
> <MOLECULAR_WEIGHT>
246.306
> <EXACT_MASS>
246.12559444
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
27.67468049655702
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(8R,9R)-3-(hydroxymethyl)-5,9-dimethyl-6H,7H,8H,9H-naphtho[1,2-b]furan-8-ol
> <ALOGPS_LOGP>
2.26
> <JCHEM_LOGP>
2.3089493439999993
> <ALOGPS_LOGS>
-3.33
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.058478506123045
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.445104512906518
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8952646476822648
> <JCHEM_POLAR_SURFACE_AREA>
53.6
> <JCHEM_REFRACTIVITY>
70.37950000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.16e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(8R,9R)-3-(hydroxymethyl)-5,9-dimethyl-6H,7H,8H,9H-naphtho[1,2-b]furan-8-ol
> <JCHEM_VEBER_RULE>
0
$$$$