2TN
  Mrv0541 02241213072D          

 20 20  0  0  0  0            999 V2000
   -3.2282   -1.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -0.0595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848   -0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441   -0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703    0.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586    0.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    0.3530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4876    1.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    0.3530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3454    0.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309   -0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876   -0.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  1  0  0  0
 13 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06987

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(CNC(C)C)COC1=CC=C(CC(N)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m1/s1

> <INCHI_KEY>
InChIKey=METKIMKYRPQLGS-GFCCVEGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.97787781277848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
266.16304258

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H22N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy]phenyl}acetamide

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.4250248483333329

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MASS>
266.3361

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.950096479624776

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.078504032517479

> <JCHEM_PKA_STRONGEST_BASIC>
9.66616624308163

> <JCHEM_POLAR_SURFACE_AREA>
84.58000000000001

> <JCHEM_REFRACTIVITY>
73.5053

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atenolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06987

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)PHENYL)ETHANAMIDE

$$$$