Mrv1718009301815072D          

 19 19  0  0  0  0            999 V2000
   -0.7137   -0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241    0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -0.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1863   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    1.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518    0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381   -0.3947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8658    1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    0.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483   -1.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5796    0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8624   -0.3775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935    1.2115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5796   -0.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935   -0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626    0.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  1  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06987

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NC[C@@H](O)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>
METKIMKYRPQLGS-GFCCVEGCSA-N

> <FORMULA>
C14H22N2O3

> <MOLECULAR_WEIGHT>
266.3361

> <EXACT_MASS>
266.16304258

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.989923360847094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.950096479624765

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.078504032517472

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166243081456

> <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>
(R)-Atenolol

> <SYNONYMS>
(+)-Atenolol; (R)-(+)-Atenolol

$$$$