Mrv0541 05061310482D
28 31 0 0 0 0 999 V2000
5.0013 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6131 3.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6737 3.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 6 2 0 0 0 0
9 7 2 0 0 0 0
10 5 1 0 0 0 0
11 5 1 0 0 0 0
15 1 1 0 0 0 0
15 12 2 0 0 0 0
16 6 1 0 0 0 0
16 7 1 0 0 0 0
17 8 1 0 0 0 0
17 13 2 0 0 0 0
18 14 1 0 0 0 0
18 15 1 0 0 0 0
19 12 1 0 0 0 0
20 13 1 0 0 0 0
20 16 2 0 0 0 0
21 9 1 0 0 0 0
22 19 1 0 0 0 0
23 2 1 0 0 0 0
23 3 1 0 0 0 0
23 10 1 0 0 0 0
23 22 1 0 0 0 0
24 4 1 0 0 0 0
24 11 1 0 0 0 0
24 18 1 0 0 0 0
24 22 1 0 0 0 0
25 19 2 0 0 0 0
26 21 2 0 0 0 0
27 14 1 0 0 0 0
27 17 1 0 0 0 0
28 20 1 0 0 0 0
28 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018540
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=CC(=O)C2C(C)(C)CCCC2(C)C1COC1=CC2=C(C=CC(=O)O2)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C24H28O4/c1-15-12-19(25)22-23(2,3)10-5-11-24(22,4)18(15)14-27-17-8-6-16-7-9-21(26)28-20(16)13-17/h6-9,12-13,18,22H,5,10-11,14H2,1-4H3
> <INCHI_KEY>
CKZQOSCRZFMJSZ-UHFFFAOYSA-N
> <FORMULA>
C24H28O4
> <MOLECULAR_WEIGHT>
380.4767
> <EXACT_MASS>
380.198759384
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
42.4295805998757
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
7-[(2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one
> <ALOGPS_LOGP>
4.96
> <JCHEM_LOGP>
4.944468792333334
> <ALOGPS_LOGS>
-5.67
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.40913979467087
> <JCHEM_PKA_STRONGEST_BASIC>
-4.585188543475129
> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001
> <JCHEM_REFRACTIVITY>
109.79519999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.05e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-[(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018540
> <GENERIC_NAME>
(3'x,5'a,9'x,10'b)-O-(6-Oxo-7-drimen-11-yl)umbelliferone
$$$$