21720
  -OEChem-10061700313D

 46 47  0     0  0  0  0  0  0999 V2000
   -1.9406    0.2963   -0.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198   -1.4517   -0.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -1.2957   -1.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5792   -0.2552    0.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898    0.3939    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6583    0.5134    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5642   -1.6231    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -0.3777   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6889    1.9385    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8756   -2.3337    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812    0.5232   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.6664    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065   -0.1018   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303   -0.2725   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376    0.0545    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343    1.8861   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068    2.0443    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587    2.6542    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628   -0.4093    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657   -0.0694   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203   -0.9986    1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232   -0.6589   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5505   -1.1234    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0730    0.5008    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2568    1.4037   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6326    0.0835    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5771    0.5270    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8131   -2.2330    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500   -1.6563    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478   -1.3824    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461   -0.4442   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6356    2.4121    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6254    1.9717   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8941    2.5596    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7598   -3.4079    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1813   -2.2141   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6878   -1.9935    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    2.3906   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724    2.6593    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630    3.7276    0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276   -0.3201    2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477    0.2871   -1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531   -1.3605    2.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7698   -0.7564   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5296   -1.5824    0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481   -1.8618   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 46  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13815

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCOC(=O)C1=CC=CC(=C1O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-3-20(4-2)13-14-23-19(22)17-12-8-11-16(18(17)21)15-9-6-5-7-10-15/h5-12,21H,3-4,13-14H2,1-2H3

> <INCHI_KEY>
HLDCSYXMVXILQC-UHFFFAOYSA-N

> <FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.397

> <EXACT_MASS>
313.167793605

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.06085062222754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 2-hydroxy-[1,1'-biphenyl]-3-carboxylate

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
4.2994404067906125

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.579912496409829

> <JCHEM_PKA_STRONGEST_BASIC>
8.841912901512627

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
92.71670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biphenamine

> <JCHEM_VEBER_RULE>
0

$$$$