2266
  -OEChem-10051719173D

 29 28  0     0  0  0  0  0  0999 V2000
    6.1587   -0.5503    0.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1728   -0.5526    0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195    1.4228    0.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304    1.4103   -0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161    0.1683   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833   -0.6889   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757   -0.6533   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    0.1822   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415    0.2044   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021   -0.6682    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7923   -0.6622    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300    0.2003    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0370    0.1872    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199    0.8519    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255    0.7931   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -1.3403   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576   -1.3392    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -1.3081   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -1.3076    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    0.8531    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723    0.8210   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954    0.8896    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.8275   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992   -1.2656    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544   -1.3377   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7744   -1.2442    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436   -1.3467   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9675    0.0046    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9766    0.0097    0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 28  1  0  0  0  0
  2 13  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00548

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)

> <INCHI_KEY>
BDJRBEYXGGNYIS-UHFFFAOYSA-N

> <FORMULA>
C9H16O4

> <MOLECULAR_WEIGHT>
188.2209

> <EXACT_MASS>
188.104859

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9891297011167408

> <JCHEM_AVERAGE_POLARIZABILITY>
20.504953678260282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
nonanedioic acid

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.8243603576666663

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.9803358868575005

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.147810514884144

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
46.542

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$