157390868
  -OEChem-12062317233D

 37 38  0     1  0  0  0  0  0999 V2000
    3.6803    0.8046   -0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3509   -0.6433   -0.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4658    1.2773    0.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681   -1.4490    1.0945 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205   -0.2106    0.3778 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1159   -0.3479   -0.9000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6025   -0.1605   -1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435   -1.5941   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -1.5919    1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858   -0.0605    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354    1.0230    0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.0059   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637    0.9258   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    1.1613    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006   -0.8676   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503    0.2159   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067    2.1626    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7914    0.3608   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    0.6336    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -0.4511   -1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029   -0.9401   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    0.8055   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166   -1.6971    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384   -2.4829   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959   -0.7905    1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157   -2.5333    1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   -2.2515    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    1.7680    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351   -1.8603   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6244    0.0566   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063    1.0213   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048    2.0127    1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324   -1.6268   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686    3.0558   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4690    2.0954    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6715    2.2922   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3225   -0.5364   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 18  1  0  0  0  0
  2 37  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  2  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03750

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCO[C@H]1CCN[C@@H](C1)C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO3/c1-2-18-12-7-8-15-13(9-12)10-3-5-11(6-4-10)14(16)17/h3-6,12-13,15H,2,7-9H2,1H3,(H,16,17)/t12-,13-/m0/s1

> <INCHI_KEY>
BLZIMJMLRRAXJU-STQMWFEESA-N

> <FORMULA>
C14H19NO3

> <MOLECULAR_WEIGHT>
249.31

> <EXACT_MASS>
249.136493476

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999099215207047

> <JCHEM_AVERAGE_POLARIZABILITY>
27.743322029133456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2S,4S)-4-ethoxypiperidin-2-yl]benzoic acid

> <JCHEM_LOGP>
-0.9059992136158559

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7918933571309488

> <JCHEM_PKA_STRONGEST_BASIC>
9.147502469007051

> <JCHEM_POLAR_SURFACE_AREA>
58.559999999999995

> <JCHEM_REFRACTIVITY>
69.45649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S,4S)-4-ethoxypiperidin-2-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$