521
  Mrv0541 02231214442D          

 21 22  0  0  1  0            999 V2000
    4.5214    0.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023   -1.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216   -2.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.8069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313   -2.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312   -1.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215   -0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3409   -3.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105   -3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310   -0.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00521

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Carteolol

> <SYNONYMS>
Carteolol HCl; Carteolol Hydrochloride; Carteololum [INN-Latin]

> <BRANDS>
Cartrol; Endak Hydrochloride; Ocupress

> <CHEMICAL_FORMULA>
C16H24N2O3

> <MOLECULAR_WEIGHT>
292.3734

> <EXACT_MASS>
292.178692644

> <IUPAC_NAME>
5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydroquinolin-2-one

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)

> <INCHI_KEY>
InChIKey=LWAFSWPYPHEXKX-UHFFFAOYSA-N

> <SMILES>
CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
14.19

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.42

> <ALOGPS_LOGS>
-2.8

> <JCHEM_POLARIZABILITY>
32.79

> <JCHEM_POLAR_SURFACE_AREA>
70.59

> <JCHEM_REFRACTIVITY>
83.14

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
4.21e-01 g/l

$$$$