Mrv1718012311811272D          

 23 23  0  0  0  0            999 V2000
   -1.7861    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00612

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3

> <INCHI_KEY>
VHYCDWMUTMEGQY-UHFFFAOYSA-N

> <FORMULA>
C18H31NO4

> <MOLECULAR_WEIGHT>
325.443

> <EXACT_MASS>
325.225308485

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.49740221234493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(propan-2-yl)amino]-3-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy)propan-2-ol

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.1964033799999996

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087971415762247

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166605708405

> <JCHEM_POLAR_SURFACE_AREA>
59.95

> <JCHEM_REFRACTIVITY>
92.15350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bisoprolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00612

> <SECONDARY_ACCESSION_NUMBERS>
APRD00257

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bisoprolol

> <SYNONYMS>
(+-)-1-((alpha-(2-Isopropoxyethoxy)-p-tolyl)oxy)-3-(isopropylamino)-2-propanol; (RS)-1-(4-(2-Isopropoxyethoxymethyl)phenoxy)-3-(isopropylamino)-2-propanol; Bisoprolol; Bisoprololum

> <PRODUCTS>
Ag-bisoprolol; Apo-bisoprolol; Ava-bisoprolol; Bisoprolol; Bisoprolol Fumarate; Bisoprolol Fumarate Hydrochlorothiazide; Bisoprolol Fumarate and Hydrochlorothiazide; Bisoprolol Tablets; Bisoprolol fumarate; Dom-bisoprolol; Jamp Bisoprolol; Mint-bisoprolol; Monocor -(10mg); Monocor -(5mg); Mylan-bisoprolol; Nu-bisoprolol; PHL-bisoprolol; PMS-bisoprolol; Pro-bisoprolol - 10; Pro-bisoprolol - 5; Prz-bisoprolol; Riva-bisoprolol; Sandoz Bisoprolol; Sandoz Bisoprolol Tablets; Teva-bisoprolol; Zebeta; Ziac

> <INTERNATIONAL_BRANDS>
Bisocor; Cardicor; Concor; Concore; Detensiel; Emconcor; Emcor; Euradal; Isoten; Monocor; Soprol

> <SALTS>
Bisoprolol fumarate

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