2475
  Mrv0541 02241214202D          

 18 18  0  0  1  0            999 V2000
    1.6500   -1.3885    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08808

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22ClNO2/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3

> <INCHI_KEY>
HQIRNZOQPUAHHV-UHFFFAOYSA-N

> <FORMULA>
C14H22ClNO2

> <MOLECULAR_WEIGHT>
271.783

> <EXACT_MASS>
271.13390666

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9982632282901986

> <JCHEM_AVERAGE_POLARIZABILITY>
30.348878802040364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(tert-butylamino)-3-(2-chloro-5-methylphenoxy)propan-2-ol

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.992261906666667

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.08750071129615

> <JCHEM_PKA_STRONGEST_BASIC>
9.759522836750762

> <JCHEM_POLAR_SURFACE_AREA>
41.49

> <JCHEM_REFRACTIVITY>
74.85970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08808

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bupranolol

> <SYNONYMS>
Bupranolol; Bupranololum

> <INTERNATIONAL_BRANDS>
Betadrenol; Ophtorenin

> <SALTS>
Bupranolol hydrochloride

$$$$