9879135
  -OEChem-04282215253D

 35 35  0     1  0  0  0  0  0999 V2000
   -2.9991   -3.1003    0.1214 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7739   -2.2556   -0.6887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    2.4852    0.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615    0.5036    0.7548 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013   -0.1575    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644    0.6818   -0.3733 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6270   -1.5294   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106   -0.3078    1.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    0.7168   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363    1.5510   -1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954    1.3643    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060    0.6549    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173   -0.7196    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521    1.4039   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424   -1.3818    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771    0.7417   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223   -0.6511   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033   -0.0630    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -0.2393   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964   -1.4822   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085   -2.1476    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543   -0.8031    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288   -0.9078    2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565    0.6682    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504    1.7837   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745    0.4689   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643    0.4431   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    2.4310   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525    1.0140   -2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    2.0613   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770   -1.7728   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8164   -1.3058    0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    2.4880   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9958    1.3104   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0842   -1.1535   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 31  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 18  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 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 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 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
 17 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00277

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-/m1/s1

> <INCHI_KEY>
AKOAEVOSDHIVFX-SECBINFHSA-N

> <FORMULA>
C13H18ClNO2

> <MOLECULAR_WEIGHT>
255.74

> <EXACT_MASS>
255.1026065

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0003254295382615

> <JCHEM_AVERAGE_POLARIZABILITY>
27.052680660596042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
2.2192024853333336

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.6121875792503

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.793925864849038

> <JCHEM_PKA_STRONGEST_BASIC>
7.648756679874048

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
69.24310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$