PF9
  Mrv0541 02241214032D          

 30 34  0  0  0  0            999 V2000
    1.0327   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593    0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396    2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -1.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   -2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -1.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724   -0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    1.1361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570   -0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -2.4409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107    0.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8252    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686    2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396    0.8546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  4 17  2  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  1  2  0  0  0  0
  8 30  1  0  0  0  0
  9 26  2  0  0  0  0
 10 13  2  0  0  0  0
 12 11  1  0  0  0  0
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 15  3  1  0  0  0  0
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 19 10  1  0  0  0  0
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 20 19  1  0  0  0  0
 21  2  2  0  0  0  0
 21  7  1  0  0  0  0
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 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  2  0  0  0  0
 28 27  1  0  0  0  0
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 29  6  1  0  0  0  0
 30 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08387

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(C(=N1)C1=CC=C(OCC2=NC3=CC=CC=C3C=C2)C=C1)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3

> <INCHI_KEY>
InChIKey=AZEXWHKOMMASPA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.897988166842175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
392.163711282

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H20N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[1-methyl-4-(pyridin-4-yl)-1H-pyrazol-3-yl]phenoxymethyl}quinoline

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.6696628936666675

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MASS>
392.4525

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.306229659757993

> <JCHEM_POLAR_SURFACE_AREA>
52.83

> <JCHEM_REFRACTIVITY>
127.1798

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[1-methyl-4-(pyridin-4-yl)pyrazol-3-yl]phenoxymethyl}quinoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08387

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline

$$$$