Mrv1652308011704162D
16 16 0 0 0 0 999 V2000
2.8579 4.9500 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
4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
8 7 2 0 0 0 0
9 7 1 0 0 0 0
10 6 1 0 0 0 0
11 8 1 0 0 0 0
12 9 2 0 0 0 0
13 10 1 0 0 0 0
14 11 2 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0094674
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCC(=O)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H22O/c1-2-3-4-5-6-10-13-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3
> <INCHI_KEY>
PFUPABFCHVRLLY-UHFFFAOYSA-N
> <FORMULA>
C15H22O
> <MOLECULAR_WEIGHT>
218.34
> <EXACT_MASS>
218.167065328
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
27.843932440888672
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-phenylnonan-1-one
> <ALOGPS_LOGP>
4.99
> <JCHEM_LOGP>
4.898841171666666
> <ALOGPS_LOGS>
-5.35
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.150484437750535
> <JCHEM_PKA_STRONGEST_BASIC>
-7.4459889859820745
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
68.6937
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.68e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-phenylnonan-1-one
> <JCHEM_VEBER_RULE>
1
$$$$