6426878
  -OEChem-10061700333D

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    3.2259    1.2236   -0.4582 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5390    2.0132   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748    1.8860    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861   -0.2523   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6850   -0.5848    1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3943    3.0692   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9687    2.9388    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01504

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO5/c1-5-20(21,15-9-7-6-8-10-15)13-26-19(22)14-11-16(23-2)18(25-4)17(12-14)24-3/h6-12H,5,13,21H2,1-4H3

> <INCHI_KEY>
CSWLMBOWWYYFHA-UHFFFAOYSA-N

> <FORMULA>
C20H25NO5

> <MOLECULAR_WEIGHT>
359.422

> <EXACT_MASS>
359.173272909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.16676010029261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-2-phenylbutyl 3,4,5-trimethoxybenzoate

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.2940644249999993

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.910666745795796

> <JCHEM_POLAR_SURFACE_AREA>
80.01

> <JCHEM_REFRACTIVITY>
98.86770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-2-phenylbutyl 3,4,5-trimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$