5902
  -OEChem-10061700293D

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M  END
> <DATABASE_ID>
DB13738

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCNC(C(=O)OCCC(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H32N2O2/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4/h7-11,16,18,20H,5-6,12-15H2,1-4H3

> <INCHI_KEY>
RYOOHIUJEJZCFT-UHFFFAOYSA-N

> <FORMULA>
C19H32N2O2

> <MOLECULAR_WEIGHT>
320.477

> <EXACT_MASS>
320.246378278

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.545334345985594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylbutyl 2-{[2-(diethylamino)ethyl]amino}-2-phenylacetate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.7106068403333334

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.188107078386318

> <JCHEM_POLAR_SURFACE_AREA>
41.57000000000001

> <JCHEM_REFRACTIVITY>
95.84349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adopon

> <JCHEM_VEBER_RULE>
0

$$$$