335
  Mrv1652305271900032D          

 19 19  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
  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
M  END
> <DATABASE_ID>
T3D3480

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)NCC(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)

> <INCHI_KEY>
METKIMKYRPQLGS-UHFFFAOYSA-N

> <FORMULA>
C14H22N2O3

> <MOLECULAR_WEIGHT>
266.3361

> <EXACT_MASS>
266.16304258

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.98303657467303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{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>
15.950096479624762

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.078504032517476

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166243081456

> <JCHEM_POLAR_SURFACE_AREA>
84.58

> <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

> <T3DB_ID>
T3D3480

> <NAME>
Atenolol

> <CAS>
29122-68-7

> <SYNONYMS>
1-p-Carbamoylmethylphenoxy-3-isopropylamino-2-propanol; 2-(p-(2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide; 4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetamide; Aircrit; Alinor; Altol; Anselol; Antipressan; Apo-Atenolol; Atcardil; Atecard; Atehexal; Atenblock; Atendol; Atenet; Ateni; Atenil; Atenol 1A pharma; Atenol acis; Atenol AL; Atenol Atid; Atenol Cophar; Atenol ct; Atenol Fecofar; Atenol Gador; Atenol Genericon; Atenol GNR; Atenol Heumann; Atenol MSD; Atenol NM Pharma; Atenol Nordic; Atenol PB; Atenol Quesada; Atenol Stada; Atenol Tika; Atenol Trom; Atenol von ct; Atenol-Mepha; Atenol-ratiopharm; Atenol-Wolff; Atenolin; Atenololum; Atenomel; Atereal; Aterol; Betablok; Betacard; Betasyn; Betatop Ge; Blocotenol; Blokium; Cardaxen; Cardiopress; Corotenol; Cuxanorm; Duraatenolol; Duratenol; Evitocor; Farnormin; Felo-Bits; Hipres; Hypoten; Ibinolo; Internolol; Jenatenol; Juvental; Lo-ten; Loten; Lotenal; Myocord; Normalol; Normiten; Noten; Oraday; Ormidol; Panapres; Plenacor; Premorine; Prenolol; Prenormine; Prinorm; Scheinpharm Atenol; Seles beta; Selobloc; Serten; Servitenol; Stermin; Tenidon; Tenobloc; Tenoblock; Tenolol; Tenoprin; Tenoretic; Tenormin; Tenormine; Tensimin; Tredol; Unibloc; Uniloc; Vascoten; Vericordin; Wesipin; Xaten

> <TYPES>
Organic Compound; Amine; Ether; Amide; Drug; Food Toxin; Sympatholytic; Anti-Arrhythmia Agent; Adrenergic Agent; Antihypertensive Agent; Metabolite; Adrenergic beta-Antagonist; Synthetic Compound; Adrenergic beta-1 Receptor Antagonist

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