92978216
  -OEChem-02011814183D

 35 35  0     1  0  0  0  0  0999 V2000
    1.8636    1.0887    0.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637    1.0232    0.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732   -1.5579   -0.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -2.6218    0.1262 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   -0.1607    0.3874 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5911   -0.0400   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796    0.9063   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7649    0.8401   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389   -1.3669   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4995    1.0290   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6897    1.6376    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798    0.2363   -1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718   -0.3334    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002    1.6991    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    0.2977   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096   -2.6772    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615   -0.1979    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144   -0.9635   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    0.1148   -1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399    0.7554   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2090    1.7789   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6514   -1.3926    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0693   -1.2595   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019    2.1621    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9262   -0.3317   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628   -0.3090    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179   -0.2577    1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540    2.2695    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948   -0.2143   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    1.0835   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310   -2.7440    1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -3.3995   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9956   -3.5866    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4989   -2.7043    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282   -2.6455    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 30  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01562

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COCCC1=CC=C(OC[C@H](O)CN)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO3/c1-15-7-6-10-2-4-12(5-3-10)16-9-11(14)8-13/h2-5,11,14H,6-9,13H2,1H3/t11-/m1/s1

> <INCHI_KEY>
XJWXVDJGNOHFLR-LLVKDONJSA-N

> <FORMULA>
C12H19NO3

> <MOLECULAR_WEIGHT>
225.288

> <EXACT_MASS>
225.136493476

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.579326803535043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-amino-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.5526937410000003

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.095948659490137

> <JCHEM_PKA_STRONGEST_BASIC>
9.319732838848411

> <JCHEM_POLAR_SURFACE_AREA>
64.71000000000001

> <JCHEM_REFRACTIVITY>
62.75560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-amino-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$