132160637
  -OEChem-09122319443D

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    5.7251    1.0138   -1.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8875    1.6615    1.2216 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9809    2.2353   -2.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784   -1.8271   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3149   -0.2777    1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -1.5935   -1.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581   -1.6890    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713   -1.2213   -1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4079   -1.0831   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453    0.0180    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583    0.9391    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9632    2.6124    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB18157

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(=O)COC1=CC(Cl)=C(CC2=CC=C(O)C(=C2)C(C)C)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21Cl2NO3/c1-11(2)14-6-12(4-5-18(14)23)7-15-16(20)8-13(9-17(15)21)25-10-19(24)22-3/h4-6,8-9,11,23H,7,10H2,1-3H3,(H,22,24)

> <INCHI_KEY>
CQELSEDWYWTMDG-UHFFFAOYSA-N

> <FORMULA>
C19H21Cl2NO3

> <MOLECULAR_WEIGHT>
382.28

> <EXACT_MASS>
381.0898489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9264252113853567

> <JCHEM_AVERAGE_POLARIZABILITY>
39.18878513381116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,5-dichloro-4-{[4-hydroxy-3-(propan-2-yl)phenyl]methyl}phenoxy)-N-methylacetamide

> <JCHEM_LOGP>
4.951618519333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.202003928393863

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.19281079948038

> <JCHEM_PKA_STRONGEST_BASIC>
1.1000004396146281

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
100.8432

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-{3,5-dichloro-4-[(4-hydroxy-3-isopropylphenyl)methyl]phenoxy}-N-methylacetamide

> <JCHEM_VEBER_RULE>
0

$$$$