Mrv0541 05061308562D
19 21 0 0 0 0 999 V2000
4.2295 1.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4944 -1.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7591 1.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4083 1.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5837 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1101 0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5995 0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1045 -0.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7983 1.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2799 -0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3245 1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5391 0.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3637 0.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6601 0.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1491 1.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1547 -0.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0655 1.8665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3613 -0.3918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8963 -0.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
7 1 1 0 0 0 0
8 2 1 0 0 0 0
9 4 1 0 0 0 0
9 7 1 0 0 0 0
10 6 1 0 0 0 0
10 8 1 0 0 0 0
11 6 1 0 0 0 0
12 8 2 0 0 0 0
13 9 1 0 0 0 0
13 12 1 0 0 0 0
14 7 1 0 0 0 0
15 3 1 0 0 0 0
15 5 1 0 0 0 0
15 11 1 0 0 0 0
15 12 1 0 0 0 0
16 10 2 0 0 0 0
17 11 1 0 0 0 0
18 14 2 0 0 0 0
19 13 1 0 0 0 0
19 14 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015060
> <DATABASE_NAME>
foodb
> <SMILES>
CC1C2CCC3(C)C(O)CC(=O)C(C)=C3C2OC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7,9,11,13,17H,4-6H2,1-3H3
> <INCHI_KEY>
RARZBOWMYCHUMB-UHFFFAOYSA-N
> <FORMULA>
C15H20O4
> <MOLECULAR_WEIGHT>
264.3169
> <EXACT_MASS>
264.136159128
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
28.049581493451644
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-hydroxy-3,5a,9-trimethyl-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9bH-naphtho[1,2-b]furan-2,8-dione
> <ALOGPS_LOGP>
1.13
> <JCHEM_LOGP>
1.5284496143333333
> <ALOGPS_LOGS>
-2.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
17.48094471573675
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.442525939972263
> <JCHEM_PKA_STRONGEST_BASIC>
-3.040846152156649
> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994
> <JCHEM_REFRACTIVITY>
69.1006
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.26e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-3,5a,9-trimethyl-3H,3aH,4H,5H,6H,7H,9bH-naphtho[1,2-b]furan-2,8-dione
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015060
> <GENERIC_NAME>
Alkhanin
$$$$