23653531
  -OEChem-10051721063D

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    7.3150    0.0845   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07625

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=CC=C(OCC)C(NC(=O)C2=CC(C)=C(OCCN)C(C)=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2O4/c1-5-25-17-7-8-19(26-6-2)18(13-17)23-21(24)16-11-14(3)20(15(4)12-16)27-10-9-22/h7-8,11-13H,5-6,9-10,22H2,1-4H3,(H,23,24)

> <INCHI_KEY>
PHTPPZCTHZHCQD-UHFFFAOYSA-N

> <FORMULA>
C21H28N2O4

> <MOLECULAR_WEIGHT>
372.458

> <EXACT_MASS>
372.204907394

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9947762045095242

> <JCHEM_AVERAGE_POLARIZABILITY>
41.26331463887968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.535591704

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.537661027210849

> <JCHEM_PKA_STRONGEST_BASIC>
9.279739215182824

> <JCHEM_POLAR_SURFACE_AREA>
82.81

> <JCHEM_REFRACTIVITY>
108.51049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$