Mrv1909 09301919132D          

 28 27  0  0  0  0            999 V2000
   -0.7475    0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538    0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475    1.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601    0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    2.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059   -0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664    0.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601    1.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    1.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059   -1.6406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    2.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    0.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123   -2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601    1.7656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601   -1.6825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123   -2.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    2.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250   -2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728   -1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728    2.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601   -0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664   -0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2816    1.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508    2.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083   -1.1799    0.0000 Cl  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>
DBSALT002890

> <DATABASE_NAME>
drugbank

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

> <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>
5

> <JCHEM_ATOM_COUNT>
62

> <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 hydrochloride

> <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>
14.222662802865003

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.554461285208324

> <JCHEM_PKA_STRONGEST_BASIC>
9.745206284961577

> <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>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002890

> <NAME>
Celiprolol hydrochloride

> <DRUG_DRUGBANK_ID>
DB04846

> <DRUG_NAME>
Celiprolol

> <CAS_NUMBER>
57470-78-7

> <UNII>
G1M3398594

$$$$