70687267
  -OEChem-10061700263D

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    3.5959   -0.0219   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2176   -1.4956    2.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13619

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCCOC(=O)C1(C[C@@H]2CC[C@H]1C2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H31NO2/c1-3-22(4-2)13-8-14-24-20(23)21(18-9-6-5-7-10-18)16-17-11-12-19(21)15-17/h5-7,9-10,17,19H,3-4,8,11-16H2,1-2H3/t17-,19+,21?/m1/s1

> <INCHI_KEY>
BDNMABJZSXTKAQ-VCPDFFEISA-N

> <FORMULA>
C21H31NO2

> <MOLECULAR_WEIGHT>
329.484

> <EXACT_MASS>
329.235479242

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.79211486135794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(diethylamino)propyl (1S,4R)-2-phenylbicyclo[2.2.1]heptane-2-carboxylate

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
4.183832629666667

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.004644596846214

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
98.28670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(diethylamino)propyl (1S,4R)-2-phenylbicyclo[2.2.1]heptane-2-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$