5573
  -OEChem-10051722023D

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M  END
> <DATABASE_ID>
DB09089

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(N(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3

> <INCHI_KEY>
LORDFXWUHHSAQU-UHFFFAOYSA-N

> <FORMULA>
C22H29NO5

> <MOLECULAR_WEIGHT>
387.476

> <EXACT_MASS>
387.204573038

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.42832252590719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.109692755999999

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.476314387508435

> <JCHEM_POLAR_SURFACE_AREA>
57.23000000000001

> <JCHEM_REFRACTIVITY>
108.93700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimebutine

> <JCHEM_VEBER_RULE>
0

$$$$