208925
  -OEChem-10051720473D

 35 34  0     1  0  0  0  0  0999 V2000
   -1.6540    2.1133   -0.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863    1.6082    1.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -0.2031   -0.3105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1023   -0.7996    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -0.0465   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884   -1.0180    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217   -0.6970    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010    0.0300   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333   -0.4940   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082    1.2422    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752   -0.6052    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265   -1.2904    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143    0.1600   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543   -0.1908   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476   -1.8376   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -0.8422    1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635   -0.0391   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059    0.9971   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627   -2.0538   -0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -1.0551    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -1.7381   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773   -0.7261    1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545    0.0482   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441    1.0746    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311   -0.5099   -1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713    0.5501   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0513   -1.6442   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317   -0.6237    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1572   -0.8776   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2824   -1.2589    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558   -2.3377   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144   -0.3100    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1818    1.1957    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3021    0.1708   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533    3.0408   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 35  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  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  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 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 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05343

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCC[C@@H](CCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/t10-/m1/s1

> <INCHI_KEY>
YCYMCMYLORLIJX-SNVBAGLBSA-N

> <FORMULA>
C11H22O2

> <MOLECULAR_WEIGHT>
186.2912

> <EXACT_MASS>
186.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9831060276516708

> <JCHEM_AVERAGE_POLARIZABILITY>
23.2279958155317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-propyloctanoic acid

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.1321570659999995

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.235131420133187

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
54.052099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$