44247568
  -OEChem-07282214493D

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    1.1807   -0.2450    0.2609 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710    0.7116    0.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7053    0.9865   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1317   -0.0435    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058    0.9362   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0300    0.2290   -1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4693   -0.7775    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541   -0.0240   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851    0.0430    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231    0.0820    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416   -1.4857    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -1.3298    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923   -0.1938   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -0.5148   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494    0.7458    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    1.0059    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3267    1.3367    1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435   -2.6910    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150   -0.7848   -1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6158    1.0667    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690   -0.4542   -1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5186    0.4698   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8398    1.9739   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5728    0.7267   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16881

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DGPGXHRHNRYVDH-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$