Mrv0541 05061310172D
18 20 0 0 0 0 999 V2000
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1830 3.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4130 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9280 2.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9280 0.9826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
8 1 1 0 0 0 0
8 4 1 0 0 0 0
9 2 1 0 0 0 0
9 7 2 0 0 0 0
10 6 1 0 0 0 0
11 5 1 0 0 0 0
12 9 1 0 0 0 0
12 10 2 0 0 0 0
13 8 2 0 0 0 0
14 12 1 0 0 0 0
14 13 1 0 0 0 0
15 3 1 0 0 0 0
15 6 1 0 0 0 0
15 11 1 0 0 0 0
15 13 1 0 0 0 0
16 11 1 0 0 0 0
17 14 2 0 0 0 0
18 7 1 0 0 0 0
18 10 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017427
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=COC2=C1C(=O)C1=C(C)CCC(O)C1(C)C2
> <INCHI_IDENTIFIER>
InChI=1S/C15H18O3/c1-8-4-5-11(16)15(3)6-10-12(9(2)7-18-10)14(17)13(8)15/h7,11,16H,4-6H2,1-3H3
> <INCHI_KEY>
PFIXJSCFTAVWBW-UHFFFAOYSA-N
> <FORMULA>
C15H18O3
> <MOLECULAR_WEIGHT>
246.3016
> <EXACT_MASS>
246.125594442
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
26.830245144968735
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
8-hydroxy-3,5,8a-trimethyl-4H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-one
> <ALOGPS_LOGP>
1.99
> <JCHEM_LOGP>
2.1172870690000005
> <ALOGPS_LOGS>
-2.97
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.606756307019054
> <JCHEM_PKA_STRONGEST_BASIC>
-2.85350307595353
> <JCHEM_POLAR_SURFACE_AREA>
50.44
> <JCHEM_REFRACTIVITY>
69.5842
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.66e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-3,5,8a-trimethyl-6H,7H,8H,9H-naphtho[2,3-b]furan-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017427
> <GENERIC_NAME>
Curcolone
$$$$