9457
  -OEChem-05212113463D

 27 27  0     1  0  0  0  0  0999 V2000
    0.9101    1.3236    1.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896   -0.2921    0.3552 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7404   -0.3261   -0.2233 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6983   -0.0009    0.8704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7340   -0.0613    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005    0.6667   -1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.0811   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249   -1.2577    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791   -0.6739   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6407    1.0255   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447   -1.3133    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526   -0.1717   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299   -1.3337   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -0.6829    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617    0.3770   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067    0.7090   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9695    1.6823   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    0.6388    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905    2.0252   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583   -2.1515    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    1.4503    2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985    0.1276   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.5843   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208   -0.8912   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135    1.9136   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989   -2.2456    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -0.2152   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14752

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m1/s1

> <INCHI_KEY>
KWGRBVOPPLSCSI-PSASIEDQSA-N

> <FORMULA>
C10H15NO

> <MOLECULAR_WEIGHT>
165.236

> <EXACT_MASS>
165.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0001430531767204

> <JCHEM_AVERAGE_POLARIZABILITY>
18.86508489102873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R)-2-(methylamino)-1-phenylpropan-1-ol

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.3178347283333334

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.889531450472283

> <JCHEM_PKA_STRONGEST_BASIC>
9.524908674853327

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
49.68730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
d-ephedrine

> <JCHEM_VEBER_RULE>
1

$$$$