5634
  -OEChem-09051817423D

 33 32  0     0  0  0  0  0  0999 V2000
    6.2965   -0.8123   -0.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360    1.2443    0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663    0.4194    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -0.3272    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.5103    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    0.6022    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220   -0.1462    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197    0.2376    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9003    0.8283   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9161   -0.7102    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2776    0.2238   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325    0.0251   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5968   -1.0746   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020    1.0042   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236    1.1356    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -1.0367   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -0.9197    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -1.1088    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325   -1.2140   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495    1.2828    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229    1.2259   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    0.8726   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883    0.9116    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391   -0.8516   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -0.7323    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7965    1.4081   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478    1.5466    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006   -1.3378    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666   -1.3550   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0977    0.9382   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6382   -1.3791   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8482   -1.8564    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1465   -0.3232   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 33  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11117

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)

> <INCHI_KEY>
FRPZMMHWLSIFAZ-UHFFFAOYSA-N

> <FORMULA>
C11H20O2

> <MOLECULAR_WEIGHT>
184.2753

> <EXACT_MASS>
184.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.77572084328257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
undec-10-enoic acid

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.7297514663333335

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.021116877046745

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
54.1227

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desenex

> <JCHEM_VEBER_RULE>
1

$$$$