208903
  -OEChem-10061700223D

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    1.4670    0.1716    0.5935 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8246   -0.0038    1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6104   -0.5415    1.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    0.0100   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288    0.6239   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6724   -1.5345   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -0.2980    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358   -2.2934    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169    0.6171   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7607    0.5185   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3989    0.2269   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6172   -1.6223    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9368   -1.3647    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2083   -0.1954    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5036    0.4114   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7199    1.5797    0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13436

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)C1(CCN(CCOCCO)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO3/c1-2-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3

> <INCHI_KEY>
FVYYUBRKVVOOAV-UHFFFAOYSA-N

> <FORMULA>
C18H27NO3

> <MOLECULAR_WEIGHT>
305.418

> <EXACT_MASS>
305.199093733

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.14787507759789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{1-[2-(2-hydroxyethoxy)ethyl]-4-phenylpiperidin-4-yl}propan-1-one

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.2461822346666667

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.174970340147304

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121189353135577

> <JCHEM_PKA_STRONGEST_BASIC>
8.062125776061722

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
88.47980000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
droxypropine

> <JCHEM_VEBER_RULE>
0

$$$$