Mrv1909 07282218492D          

 25 28  0  0  0  0            999 V2000
   -0.8358    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003    0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066    0.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928   -0.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073   -0.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218   -0.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362   -0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507   -0.5485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652   -0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -0.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796    0.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652    0.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    0.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -0.8840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128   -0.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688   -1.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893   -1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3742   -0.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6796    0.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440    0.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236    0.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387    0.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182    0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  8 13  1  0  0  0  0
 14  4  2  0  0  0  0
 15 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 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  1  0  0  0  0
 20 21  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 24 19  2  0  0  0  0
 25 24  1  0  0  0  0
 16 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB16881

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(OCCN2CCOCC2)=NN1C1=CC2=C(C=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N3O2/c1-16-14-20(25-13-10-22-8-11-24-12-9-22)21-23(16)19-7-6-17-4-2-3-5-18(17)15-19/h2-7,14-15H,8-13H2,1H3

> <INCHI_KEY>
DGPGXHRHNRYVDH-UHFFFAOYSA-N

> <FORMULA>
C20H23N3O2

> <MOLECULAR_WEIGHT>
337.423

> <EXACT_MASS>
337.179026993

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8877990170869152

> <JCHEM_AVERAGE_POLARIZABILITY>
38.580397327021615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-{[5-methyl-1-(naphthalen-2-yl)-1H-pyrazol-3-yl]oxy}ethyl)morpholine

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.4850327370000005

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.243156062938619

> <JCHEM_POLAR_SURFACE_AREA>
39.52

> <JCHEM_REFRACTIVITY>
99.88990000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{[5-methyl-1-(naphthalen-2-yl)pyrazol-3-yl]oxy}ethyl)morpholine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB16881

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
E-52862

$$$$