Mrv1572004221605362D          

 28 27  0  0  0  0            999 V2000
    1.6142   -3.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437   -3.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292    0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    4.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    4.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562    3.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997   -3.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292   -3.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142   -1.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142   -0.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -1.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292    2.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292    0.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997   -1.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -0.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997    0.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -2.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437    3.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292    3.4528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997   -2.3222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -3.5597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437   -0.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997    2.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292   -2.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997    0.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
 10  9  2  0  0  0  0
 14  3  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 18 17  2  0  0  0  0
 20  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  4  0  0  0
 22 19  2  0  0  0  0
 23  7  1  0  0  0  0
 23  8  1  0  0  0  0
 23 19  1  0  0  0  0
 24 14  2  0  0  0  0
 25 16  1  0  0  0  0
 26 19  1  0  0  0  0
 27 13  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019301

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H33N3O4.ClH/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);1H

> <INCHI_KEY>
VKJHTUVLJYWAEY-UHFFFAOYSA-N

> <FORMULA>
C20H34ClN3O4

> <MOLECULAR_WEIGHT>
415.96

> <EXACT_MASS>
415.2237843

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
43.30372476928418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-{3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-N,N-diethylcarbamimidic acid hydrochloride

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.2554828663518736

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.012831277236295

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6352915020788474

> <JCHEM_PKA_STRONGEST_BASIC>
14.881418936737449

> <JCHEM_POLAR_SURFACE_AREA>
94.39000000000001

> <JCHEM_REFRACTIVITY>
109.3999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
celiprolol hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Celiprolol hydrochloride

> <CAS>
57470-78-7

$$$$