Mrv1909 02112010532D          

 14 13  0  0  0  0            999 V2000
   -3.9296    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 14  2  2  0  0  0  0
  3 13  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  2  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07645

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)

> <INCHI_KEY>
CXMXRPHRNRROMY-UHFFFAOYSA-N

> <FORMULA>
C10H18O4

> <MOLECULAR_WEIGHT>
202.2475

> <EXACT_MASS>
202.120509064

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.98438910386173

> <JCHEM_AVERAGE_POLARIZABILITY>
22.611318956480364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
decanedioic acid

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.2689290226666663

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.322146872710726

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.720086881382763

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
51.143

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl formate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07645

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sebacic acid

> <SYNONYMS>
1,10-decanedioic acid; 1,8-dicarboxyoctane; Decanedioic acid; Sebacinsäure

$$$$