35949
  -OEChem-10061700253D

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    3.7336    2.2110   -1.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2826   -0.3135   -0.1936 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6444   -0.8657   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0040   -2.2953   -1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168    0.2865    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6856    0.9557    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532    2.0838   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931   -0.0900    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567    1.1217   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    2.1670   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176   -0.0069    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3380    1.2098   -0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325    0.1237   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739    0.1689    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660   -0.8773   -1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1909    4.1499    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989   -1.1763    2.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0021   -0.8450    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3941   -1.8911   -1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622   -1.8749   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9467    0.8681   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952    3.0544   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9522    0.9690    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702   -0.8932   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13558

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(=CC(OC)=C1OCCN1CCOCC1)C(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24ClNO5/c1-25-18-13-16(20(24)15-3-5-17(22)6-4-15)14-19(26-2)21(18)28-12-9-23-7-10-27-11-8-23/h3-6,13-14H,7-12H2,1-2H3

> <INCHI_KEY>
KVCJCEKJKGLBOK-UHFFFAOYSA-N

> <FORMULA>
C21H24ClNO5

> <MOLECULAR_WEIGHT>
405.88

> <EXACT_MASS>
405.1343006

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.837868555101814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[4-(4-chlorobenzoyl)-2,6-dimethoxyphenoxy]ethyl}morpholine

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.3637738033333324

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.165004096003317

> <JCHEM_POLAR_SURFACE_AREA>
57.230000000000004

> <JCHEM_REFRACTIVITY>
107.92150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
morclofone

> <JCHEM_VEBER_RULE>
0

$$$$