40582745
  -OEChem-10261720013D

 43 44  0     1  0  0  0  0  0999 V2000
    2.8289    0.0409    0.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   -2.5129    0.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4149   -0.0747    1.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430   -3.2137   -0.8041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    0.7121    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834   -0.6498    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372    1.5930    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079   -2.2842    0.2610 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0693    0.7012    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -0.8483   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827    1.2375    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123   -0.5991    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957   -3.3305   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030    2.8175   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    2.1064   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5354   -0.2902    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117   -0.8609   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146    3.6866   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    3.3310   -0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8582   -0.2433    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1342   -0.8138   -1.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1575   -0.5050   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275    1.4645    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323    1.0242   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -1.4046    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -0.9947    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164   -2.4064    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944   -0.7134   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -0.6162   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340   -3.2453   -1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459   -4.3337   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    3.1321   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472    1.8483   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3144   -0.0826    2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228   -1.1008   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778    4.6422   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703    4.0091   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6548   -0.0024    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674   -1.0172   -2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -3.4132    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4857   -2.3352   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917   -3.9502   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1872   -0.4683   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 40  1  0  0  0  0
  3  9  2  0  0  0  0
  4 13  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01571

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]NC([H])([H])[C@]([H])(O[H])C([H])([H])OC1=C(C([H])=C([H])C([H])=C1[H])C(=O)C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO3/c19-12-15(20)13-22-18-9-5-4-8-16(18)17(21)11-10-14-6-2-1-3-7-14/h1-9,15,20H,10-13,19H2/t15-/m0/s1

> <INCHI_KEY>
HIGKMVIPYOFHBP-HNNXBMFYSA-N

> <FORMULA>
C18H21NO3

> <MOLECULAR_WEIGHT>
299.37

> <EXACT_MASS>
299.15214354

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.45688045982875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[(2S)-3-amino-2-hydroxypropoxy]phenyl}-3-phenylpropan-1-one

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.2248118030000006

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.568687194682365

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.094363976585896

> <JCHEM_PKA_STRONGEST_BASIC>
9.119801006060593

> <JCHEM_POLAR_SURFACE_AREA>
72.55000000000001

> <JCHEM_REFRACTIVITY>
86.15920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[(2S)-3-amino-2-hydroxypropoxy]phenyl}-3-phenylpropan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$