62516
  -OEChem-10051719373D

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    2.0865    0.6249   -1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785    1.0163    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072   -0.0402   -1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832    0.3797    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906   -0.9336   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0187    1.4317   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2838   -1.4830   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5004   -2.9572    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3935   -3.5066    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333    2.2084    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7724    1.1434    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4606    2.0111    2.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5298   -0.3713    1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2999    0.9003    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01518

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C1(CCN(CCOCC2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO3/c1-2-27-22(25)23(21-11-7-4-8-12-21)13-15-24(16-14-23)17-18-26-19-20-9-5-3-6-10-20/h3-12H,2,13-19H2,1H3

> <INCHI_KEY>
UVTBZAWTRVBTMK-UHFFFAOYSA-N

> <FORMULA>
C23H29NO3

> <MOLECULAR_WEIGHT>
367.4813

> <EXACT_MASS>
367.214743799

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9278510962190668

> <JCHEM_AVERAGE_POLARIZABILITY>
41.88801155675765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-[2-(benzyloxy)ethyl]-4-phenylpiperidine-4-carboxylate

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
4.133298004999999

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.109248548307447

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
108.13980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$