Mrv1718006141818302D          

 36 40  0  0  0  0            999 V2000
   -1.0717    5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -5.1562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  8  2  0  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 23  9  2  0  0  0  0
 23 10  1  0  0  0  0
 24 11  2  0  0  0  0
 24 12  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 27 26  2  0  0  0  0
 28 15  2  0  0  0  0
 28 26  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 16  2  0  0  0  0
 31 27  1  0  0  0  0
 32 17  1  0  0  0  0
 32 18  1  0  0  0  0
 32 21  1  0  0  0  0
 33 19  1  0  0  0  0
 33 20  1  0  0  0  0
 33 30  1  0  0  0  0
 34 25  1  0  0  0  0
 35 30  2  0  0  0  0
 36 22  1  0  0  0  0
 36 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14067

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(COC1=CC=CC2=C1C=CC=N2)CN1CCN(CC1)C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H31N3O3/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,25,29,34H,17-22H2

> <INCHI_KEY>
KLWUUPVJTLHYIM-UHFFFAOYSA-N

> <FORMULA>
C30H31N3O3

> <MOLECULAR_WEIGHT>
481.596

> <EXACT_MASS>
481.23654187

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
52.77373354210648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{4-[2-hydroxy-3-(quinolin-5-yloxy)propyl]piperazin-1-yl}-2,2-diphenylethan-1-one

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.946682773333335

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.078875566696105

> <JCHEM_PKA_STRONGEST_BASIC>
6.727229646478575

> <JCHEM_POLAR_SURFACE_AREA>
65.9

> <JCHEM_REFRACTIVITY>
140.1368

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dofequidar

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14067

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Dofequidar

> <SYNONYMS>
Dofequidar

> <SALTS>
Dofequidar fumarate

$$$$