44112
  Mrv0541 02241214202D          

 28 30  0  0  1  0            999 V2000
    5.2224    0.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -2.9764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991   -2.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241   -2.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 20  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  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 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08807

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2O3/c1-16-13-19-20(25-16)11-8-12-21(19)27-15-18(14-24-23(2,3)4)28-22(26)17-9-6-5-7-10-17/h5-13,18,24-25H,14-15H2,1-4H3

> <INCHI_KEY>
UUOJIACWOAYWEZ-UHFFFAOYSA-N

> <FORMULA>
C23H28N2O3

> <MOLECULAR_WEIGHT>
380.48

> <EXACT_MASS>
380.209992772

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9948996510521098

> <JCHEM_AVERAGE_POLARIZABILITY>
43.0833428678401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.668419005666666

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.797941540338005

> <JCHEM_PKA_STRONGEST_BASIC>
9.290179388621109

> <JCHEM_POLAR_SURFACE_AREA>
63.35

> <JCHEM_REFRACTIVITY>
111.0719

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08807

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bopindolol

> <SYNONYMS>
Bopindolol; Bopindololum

> <INTERNATIONAL_BRANDS>
Sandonorm

$$$$