13294447
  -OEChem-10051721133D

 26 26  0     0  0  0  0  0  0999 V2000
   -2.6477    1.5808    0.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0780    0.9162    0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4904   -1.2902   -0.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154   -0.0655    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7814   -1.1171   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -0.6574   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569   -0.5024   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7438   -0.0342   -1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133   -0.4152    1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104    0.3808    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165    0.5341   -1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860    0.1532    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875    0.6278    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2256   -0.1110   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.4045    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929    0.7409   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474   -1.6221   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927   -1.9019    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208   -1.1416   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730   -1.4091    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285   -0.1009   -2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -0.7803    2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848    0.9042   -2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6083    0.2268    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784    1.0707    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0147    0.6284    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 26  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08050

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MJXXAPORLGKVLB-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OC(=O)C(=O)CCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O3/c12-10(11(13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)

> <INCHI_KEY>
MJXXAPORLGKVLB-UHFFFAOYSA-N

> <FORMULA>
C11H12O3

> <MOLECULAR_WEIGHT>
192.2112

> <EXACT_MASS>
192.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996409728787828

> <JCHEM_AVERAGE_POLARIZABILITY>
19.97195963995597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-oxo-5-phenylpentanoic acid

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.7893511029999996

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5553033199666038

> <JCHEM_PKA_STRONGEST_BASIC>
-9.656940613327686

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
51.9136

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$