5289149
  -OEChem-12142311423D

 27 27  0     1  0  0  0  0  0999 V2000
   -3.5584    2.2256    0.6078 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258    0.4542   -1.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -2.1957   -0.0617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132   -1.1823    0.2765 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0443   -1.4904   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516    0.2543    0.0631 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2176   -0.5906   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122    0.5471    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700    0.5910   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204   -0.9633    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    1.4221   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -0.1323    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    1.0603    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696   -1.2977    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820   -1.4306   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561   -2.5318   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    0.9819    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313    0.4219    1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475   -0.0922    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437   -3.1266    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290   -2.1590   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702    0.8801   -1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977   -1.8888    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618   -0.1313   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854    2.3496   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -0.4135    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155    1.7071    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04415

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])[C@@H](CC1=CC=CC=C1)[C@@H](O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C10H14ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,12H2/t9-,10-/m0/s1

> <INCHI_KEY>
YXWOYBQZWSLSMU-UWVGGRQHSA-N

> <FORMULA>
C10H14ClNO

> <MOLECULAR_WEIGHT>
199.677

> <EXACT_MASS>
199.076391782

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0001233539056609

> <JCHEM_AVERAGE_POLARIZABILITY>
21.180930876932493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-3-amino-1-chloro-4-phenylbutan-2-ol

> <JCHEM_LOGP>
1.4815974289999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.769928263943147

> <JCHEM_PKA_STRONGEST_BASIC>
8.645127367062438

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
54.262400000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-amino-1-chloro-4-phenylbutan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$