Mrv1572004221604392D          

 29 32  0  0  0  0            999 V2000
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 19  7  2  0  0  0  0
 19  8  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21  9  2  0  0  0  0
 21 19  1  0  0  0  0
 22 10  2  0  0  0  0
 23 12  2  0  0  0  0
 23 21  1  0  0  0  0
 24 11  2  0  0  0  0
 24 22  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 25 17  1  0  0  0  0
 26 15  1  0  0  0  0
 26 16  1  0  0  0  0
 26 22  1  0  0  0  0
 27 20  1  0  0  0  0
 28  1  1  0  0  0  0
 28 24  1  0  0  0  0
 29 18  1  0  0  0  0
 29 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12092

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC=C1N1CCN(CC(O)COC2=CC=CC3=CC=CC=C23)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3

> <INCHI_KEY>
HRRBJVNMSRJFHQ-UHFFFAOYSA-N

> <FORMULA>
C24H28N2O3

> <MOLECULAR_WEIGHT>
392.499

> <EXACT_MASS>
392.20999277

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.365988942269674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(naphthalen-1-yloxy)propan-2-ol

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.7739294096666676

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.078878615797251

> <JCHEM_PKA_STRONGEST_BASIC>
7.3476454502236175

> <JCHEM_POLAR_SURFACE_AREA>
45.17

> <JCHEM_REFRACTIVITY>
115.96479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naftopidil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12092

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Naftopidil

> <SYNONYMS>
Naftopidil

$$$$