101659725
  -OEChem-01302016323D

 44 44  0     1  0  0  0  0  0999 V2000
    3.2969    3.3279    0.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -2.4713   -1.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743   -3.3955    1.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2720   -0.6634   -0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7647   -1.9751    0.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753    1.4872    0.4531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145    0.6463    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6339    0.8958   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534    1.7984   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065    2.5709    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    2.2564    0.7438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6171   -0.2207    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    0.9913    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305    0.1124   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.0708    0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299    0.8879   -1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620   -1.2363    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -1.3397   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.2776   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2477   -2.3636    1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0238   -0.9604   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -0.2779   -0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589    0.4757    1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024    1.0182   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0009    1.8431    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    2.7162    0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    1.9592   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649    2.7701   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    3.5046    0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348    2.1626    1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838   -1.1648   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6217   -0.3713    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    1.3234    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3628    1.0554    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0384    0.2124   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045    0.0099    2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633    1.7076   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820   -0.3437   -2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183    4.1353    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279   -2.7663    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -2.0410    2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5762   -2.3600   -2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607   -4.1125    1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9224   -1.3556   -0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 39  1  0  0  0  0
  2 18  1  0  0  0  0
  2 42  1  0  0  0  0
  3 20  1  0  0  0  0
  3 43  1  0  0  0  0
  4 21  1  0  0  0  0
  4 44  1  0  0  0  0
  5 21  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 38  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02979

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC1=C(O)C=CC(=C1)C(O)CNCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO5/c17-10-12-8-11(5-6-13(12)18)14(19)9-16-7-3-1-2-4-15(20)21/h5-6,8,14,16-19H,1-4,7,9-10H2,(H,20,21)

> <INCHI_KEY>
JEHDZGWAWAECKU-UHFFFAOYSA-N

> <FORMULA>
C15H23NO5

> <MOLECULAR_WEIGHT>
297.351

> <EXACT_MASS>
297.157622845

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.001242340025249

> <JCHEM_AVERAGE_POLARIZABILITY>
32.78832397085108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}amino)hexanoic acid

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-1.7500972640278836

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.11603006190569

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.275215375443462

> <JCHEM_PKA_STRONGEST_BASIC>
9.40430187016988

> <JCHEM_POLAR_SURFACE_AREA>
110.02000000000001

> <JCHEM_REFRACTIVITY>
78.8063

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}amino)hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$