335
  Mrv1909 05091921102D          

 20 20  0  0  1  0            999 V2000
    4.5080   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.0154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.9972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02486

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NCC(O)COC1=CC=C(C=C1)C(O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O4/c1-9(2)16-7-11(17)8-20-12-5-3-10(4-6-12)13(18)14(15)19/h3-6,9,11,13,16-18H,7-8H2,1-2H3,(H2,15,19)

> <INCHI_KEY>
GSZUNNBDULASMA-UHFFFAOYSA-N

> <FORMULA>
C14H22N2O4

> <MOLECULAR_WEIGHT>
282.34

> <EXACT_MASS>
282.157957196

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.808589680176837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.2901336123333333

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.090035626331112

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.465072670820005

> <JCHEM_PKA_STRONGEST_BASIC>
9.665492346604841

> <JCHEM_POLAR_SURFACE_AREA>
104.81

> <JCHEM_REFRACTIVITY>
74.8435

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyatenolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02486

> <NAME>
M1 (Atenolol)

> <UNII>
6L3CP2R5C5

$$$$