5192
  -OEChem-02112005533D

 32 31  0     0  0  0  0  0  0999 V2000
    6.8132    0.7589    0.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8192   -0.7323   -0.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8309   -1.2953    0.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571    1.3211    0.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   -0.4161   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604    0.3258   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900    0.5214   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -0.5593   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335   -0.2148   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146    0.2375    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4601    0.6932   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4479   -0.6672    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7482   -0.0758    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7501    0.1031    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -1.0923   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459   -1.0438    0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639    1.0264    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    0.9370   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521    1.1202   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298    1.2247    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281   -1.1955    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337   -1.2300   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122   -0.8899   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2377   -0.8578    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    0.8676    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684    0.9187   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5053    1.2901   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832    1.3694    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4365   -1.2999    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -1.3096   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6581    0.2677    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6673   -0.2395   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 31  1  0  0  0  0
  2 14  1  0  0  0  0
  2 32  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07645

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$