73211883
  -OEChem-10261720003D

 31 31  0     1  0  0  0  0  0999 V2000
   -0.9781   -0.0832    0.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982   -1.6235   -0.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556   -0.9219   -1.0755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737   -0.5804    0.0394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8533   -0.3721   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308    0.1711    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523   -0.8747    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413    1.4770    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988    0.6598    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -0.6149   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732    1.7368   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946    0.6911   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -2.2752    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298    2.6101    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   -1.4094    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093   -1.2800   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    0.4506   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8037    1.5352    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811    0.8979    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222    0.5002    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    2.7487   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    0.9080   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140   -2.8556    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302   -2.3059    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241   -2.7759   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284    2.6423   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973    2.5175    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840    3.5722    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0947   -1.1081   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364   -1.7843   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652   -1.2527   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01552

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])[C@]([H])(C([H])([H])[H])C([H])([H])OC1=C(C(O)=C([H])C([H])=C1C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO2/c1-7-4-5-10(13)9(3)11(7)14-6-8(2)12/h4-5,8,13H,6,12H2,1-3H3/t8-/m1/s1

> <INCHI_KEY>
LBHCZYGJQAXJSW-MRVPVSSYSA-N

> <FORMULA>
C11H17NO2

> <MOLECULAR_WEIGHT>
195.262

> <EXACT_MASS>
195.125928791

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.954431224879603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2R)-2-aminopropoxy]-2,4-dimethylphenol

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.8722333230850259

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.38411127836469

> <JCHEM_PKA_STRONGEST_BASIC>
9.45363092559559

> <JCHEM_POLAR_SURFACE_AREA>
55.480000000000004

> <JCHEM_REFRACTIVITY>
56.9531

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2R)-2-aminopropoxy]-2,4-dimethylphenol

> <JCHEM_VEBER_RULE>
0

$$$$