4942
  -OEChem-10051722433D

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   -0.3213    1.2018   -1.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2765   -0.0254   -0.6170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384    0.6835    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919    0.1154   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712    0.2471    1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326    0.4497   -1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913    0.5769    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -0.0419    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6535    0.2580   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086    0.5502   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142    0.2469   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949   -1.5373    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482    2.0896    1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496    0.2191   -2.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -2.0289    1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210    0.5235   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623   -2.3329   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517    2.8284    2.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    0.4824   -2.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -3.3919    1.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249    0.7869   -0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   -3.6958   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910    0.7664   -2.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -4.2253    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    4.3336    2.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3604   -0.1403   -0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12278

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCOC(C(=O)OC1CCN(C)CC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO3/c1-3-18-26-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)27-21-14-16-24(2)17-15-21/h4-13,21H,3,14-18H2,1-2H3

> <INCHI_KEY>
QPCVHQBVMYCJOM-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>
0.981173431984969

> <JCHEM_AVERAGE_POLARIZABILITY>
41.875686193156874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methylpiperidin-4-yl 2,2-diphenyl-2-propoxyacetate

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.252704124333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.716974622220402

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
107.72609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$