Mrv1572011101514182D          

 27 27  0  0  0  0            999 V2000
   -0.7477    0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538    0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477    1.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600    0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    2.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061   -0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661    0.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600    1.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    1.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061   -1.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    2.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    0.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123   -2.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600    1.7654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   -1.6823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123   -2.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    2.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247   -2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   -0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661   -0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815    1.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508    2.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 24  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
 24  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6  8  2  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
 23 25  1  0  0  0  0
  1  4  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04846

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)

> <INCHI_KEY>
JOATXPAWOHTVSZ-UHFFFAOYSA-N

> <FORMULA>
C20H33N3O4

> <MOLECULAR_WEIGHT>
379.501

> <EXACT_MASS>
379.247106555

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
43.184321952844904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-3,3-diethylurea

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
1.4975762340000012

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.222602899830324

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.554426887974223

> <JCHEM_PKA_STRONGEST_BASIC>
9.659589396595841

> <JCHEM_POLAR_SURFACE_AREA>
90.9

> <JCHEM_REFRACTIVITY>
108.24680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
celiprolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04846

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Celiprolol

> <SYNONYMS>
Celiprolol; Celiprololum; RS)-N'-{3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-N,N-diethylurea

> <INTERNATIONAL_BRANDS>
Selectol

> <SALTS>
Celiprolol hydrochloride

$$$$