11779629
  -OEChem-10051721593D

 45 46  0     1  0  0  0  0  0999 V2000
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   -5.0992    3.2712    0.6530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -0.8556   -0.2982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4196   -1.9386   -0.0946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7234   -1.6178   -0.8596 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7547   -1.0980    0.4773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7729   -3.2452   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3606   -0.3059   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7758    0.0006    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4147   -1.1686    1.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001    0.6559   -1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6900   -0.0982    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1877    1.8643   -1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2778    1.1102    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5266    2.0915    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373    0.2238    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092    1.3735   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3322   -0.4491    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    1.8567   -0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    0.0342    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4947    1.1872   -0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -2.0631    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199   -1.6257   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -2.0299    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194   -0.7790   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5291   -4.0332   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996   -3.1455   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359   -3.6321    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601    0.0047   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    0.9790    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0807   -2.1041    2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -0.3302    2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -1.1246    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404    0.4903   -2.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5150   -0.8539    1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237   -2.3785   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760    2.6207   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5419    1.2806    2.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003    1.9400   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521   -1.3475    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    2.7579   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515   -0.4870    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1973    3.8312   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    1.5645   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 37  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
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 22 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08941

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3/t13-,14-,18-/m1/s1

> <INCHI_KEY>
BMUKKTUHUDJSNZ-HBUWYVDXSA-N

> <FORMULA>
C18H23NO3

> <MOLECULAR_WEIGHT>
301.386

> <EXACT_MASS>
301.167793605

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.11587475759513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1S,2R)-1-hydroxy-2-{[(2R)-1-phenoxypropan-2-yl]amino}propyl]phenol

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.5646005130617846

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.029563160093545

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.651482674333462

> <JCHEM_PKA_STRONGEST_BASIC>
8.997586357485336

> <JCHEM_POLAR_SURFACE_AREA>
61.72

> <JCHEM_REFRACTIVITY>
86.6392

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,2R)-1-hydroxy-2-{[(2R)-1-phenoxypropan-2-yl]amino}propyl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$