2467
  -OEChem-10061700243D

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    1.5633   -0.9325   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1797   -2.1042   -1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2265   -2.6892    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13510

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(OC)=C(C(=O)CCCN2CCCC2)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3

> <INCHI_KEY>
OWYLAEYXIQKAOL-UHFFFAOYSA-N

> <FORMULA>
C17H25NO4

> <MOLECULAR_WEIGHT>
307.39

> <EXACT_MASS>
307.178358289

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.46371855875033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(pyrrolidin-1-yl)-1-(2,4,6-trimethoxyphenyl)butan-1-one

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
1.8808494339999995

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.614276039910465

> <JCHEM_PKA_STRONGEST_BASIC>
8.694064765263184

> <JCHEM_POLAR_SURFACE_AREA>
48.0

> <JCHEM_REFRACTIVITY>
86.2748

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lofton

> <JCHEM_VEBER_RULE>
0

$$$$