49849377
  -OEChem-04282217343D

 35 35  0     1  0  0  0  0  0999 V2000
    4.2134    1.9241    0.0122 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    1.4916    1.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -0.9154   -0.9161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999   -0.0734    0.6044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495    0.2023   -0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314   -0.7312    0.8683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4933    0.9035   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002    1.1133   -1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072   -1.1176   -1.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6535    0.3472    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -1.4405    2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    0.0212    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    1.0001    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161   -1.2628   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037    0.6949   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -1.5680   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -0.5892   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330   -1.5117    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701   -0.6688    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5519    1.8426   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443    1.1440   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3315    0.2719   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0424    0.6143   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205    2.0346   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355    1.4743   -2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -1.5195   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289   -1.8901   -1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -0.9674   -2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050   -0.7384    3.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708   -2.2136    2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -1.9240    2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    2.0040    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -2.0764   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178   -2.5740   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519   -1.8476   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 35  1  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 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  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 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  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
M  END
> <DATABASE_ID>
DBMET03472

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18ClNO2/c1-8(15-13(2,3)4)12(17)9-5-6-11(16)10(14)7-9/h5-8,15-16H,1-4H3/t8-/m1/s1

> <INCHI_KEY>
LSZBTGUSYVNVLH-MRVPVSSYSA-N

> <FORMULA>
C13H18ClNO2

> <MOLECULAR_WEIGHT>
255.74

> <EXACT_MASS>
255.1026065

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.06950584616731093

> <JCHEM_AVERAGE_POLARIZABILITY>
27.090660741164548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(tert-butylamino)-1-(3-chloro-4-hydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
1.879909078832294

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.911162613565565

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.115843741174492

> <JCHEM_PKA_STRONGEST_BASIC>
8.320375306267657

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
69.6803

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(tert-butylamino)-1-(3-chloro-4-hydroxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$