22943248
  -OEChem-10261720003D

 35 35  0     1  0  0  0  0  0999 V2000
   -3.5768   -1.5574    1.8574 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377   -2.6947   -1.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    1.2245   -1.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974   -0.3814   -0.4329 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    0.3800    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173   -0.8351   -0.4622 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6129   -0.5145    2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    1.5924    0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241    0.8441    0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -2.0065   -1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791    0.3549   -0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322    0.4808   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795   -0.4847    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065    1.5645   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010   -0.3666    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280    1.6827   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6752    0.7171    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996   -1.2036    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294   -1.1814   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886   -0.0776    2.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502   -1.5122    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569   -0.6246    2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    2.2402    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    2.2434   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954    1.3810    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670    1.4338    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    1.4705   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0136   -0.0078    0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -1.6722   -2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906   -2.7306   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262   -1.3409    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    2.3299   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981   -3.4299   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311    2.5265   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7064    0.8223    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 33  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01557

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([C@@]([H])(C(=O)C1=C([H])C(Cl)=C([H])C([H])=C1[H])C([H])([H])O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C13H18ClNO2/c1-13(2,3)15-11(8-16)12(17)9-5-4-6-10(14)7-9/h4-7,11,15-16H,8H2,1-3H3/t11-/m1/s1

> <INCHI_KEY>
MYCARDPPKMGEQK-LLVKDONJSA-N

> <FORMULA>
C13H18ClNO2

> <MOLECULAR_WEIGHT>
255.74

> <EXACT_MASS>
255.1026065

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.74860863027131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)-3-hydroxypropan-1-one

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.2192024853333336

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.116902285837163

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.943124365940868

> <JCHEM_PKA_STRONGEST_BASIC>
7.641564818246179

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
69.2431

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)-3-hydroxypropan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$