92288929
  -OEChem-10261720003D

 31 31  0     1  0  0  0  0  0999 V2000
   -0.4057   -0.1384   -0.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174    1.4831    1.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8114    0.0741    0.6796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902   -0.1520   -0.3419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4058    0.0355    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978   -0.0422   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -1.1803    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    1.1934   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560   -1.5446   -0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051   -1.0830    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720    1.2909    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521    0.1527    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029   -2.5125    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    2.4234   -0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145    0.5700   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032    1.0390    0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537   -0.6898    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114   -2.3289   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328   -1.7120   -1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571   -1.6676   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7390    0.0327    0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475   -1.9604    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886    2.2470    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606   -2.5988    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995   -2.6648   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323   -3.3295    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021    2.2158   -1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136    2.8267    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419    3.2017   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851    0.2288    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777    1.4211    1.9750 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  3  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  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  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  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  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 30  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01554

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO2/c1-8-5-4-6-9(2)11(8)14-7-10(3)12-13/h4-6,10,12-13H,7H2,1-3H3/t10-/m1/s1

> <INCHI_KEY>
ABMUWCMGKRQAIK-SNVBAGLBSA-N

> <FORMULA>
C11H17NO2

> <MOLECULAR_WEIGHT>
195.262

> <EXACT_MASS>
195.125928791

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.122688468711033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]hydroxylamine

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
2.5706470963333334

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.630592745361916

> <JCHEM_PKA_STRONGEST_BASIC>
4.2214297181436855

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
67.22960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]hydroxylamine

> <JCHEM_VEBER_RULE>
0

$$$$