Mrv1652310211601382D          

 38 41  0  0  0  0            999 V2000
   -6.3953    3.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6417    4.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9742    3.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2205    4.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685    3.8569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531    2.7770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2205    2.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343    1.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8017    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5554    1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6417    2.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9742    2.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2229    0.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9765    1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6440    0.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3976    1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4839    1.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8164    2.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0628    1.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2376    2.1795    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    1.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12689

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC1=NC(=CN1C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)C1=CC=C(OCCCN(CC)CC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H38ClN3O2/c1-4-7-9-32-34-31(25-10-16-28(17-11-25)37-23-8-22-35(5-2)6-3)24-36(32)27-14-20-30(21-15-27)38-29-18-12-26(33)13-19-29/h10-21,24H,4-9,22-23H2,1-3H3

> <INCHI_KEY>
KJNNWYBAOPXVJY-UHFFFAOYSA-N

> <FORMULA>
C32H38ClN3O2

> <MOLECULAR_WEIGHT>
532.13

> <EXACT_MASS>
531.2652552

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
63.00956744013977

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(4-{2-butyl-1-[4-(4-chlorophenoxy)phenyl]-1H-imidazol-4-yl}phenoxy)propyl]diethylamine

> <ALOGPS_LOGP>
8.44

> <JCHEM_LOGP>
8.221104667

> <ALOGPS_LOGS>
-6.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.804767129344311

> <JCHEM_POLAR_SURFACE_AREA>
39.52

> <JCHEM_REFRACTIVITY>
166.9307

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.86e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(4-{2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl}phenoxy)propyl]diethylamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12689

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Azeliragon

> <SYNONYMS>
Azeliragon

$$$$