5572
  -OEChem-10051719133D

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    0.9871   -0.0413    0.7469 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7712   -2.5293    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    0.0009    0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475   -2.5662   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037   -3.7434   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229   -3.8519   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    0.4141   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175    1.3166    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5706    0.9145   -1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7112   -0.9402    0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0626    0.9670   -0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7268    1.5129   -1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    2.2874    1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098    2.7499   -1.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465    3.5245    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695    3.7558   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049   -1.1177   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528   -1.4493    0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0479   -2.7048    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -0.9266    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4398   -2.6549   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538   -2.4233   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -3.6700   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7945   -4.6562    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965   -4.6915   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302   -4.0703    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0225   -0.8890    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00376

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2

> <INCHI_KEY>
HWHLPVGTWGOCJO-UHFFFAOYSA-N

> <FORMULA>
C20H31NO

> <MOLECULAR_WEIGHT>
301.4662

> <EXACT_MASS>
301.240564619

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9952630300510751

> <JCHEM_AVERAGE_POLARIZABILITY>
36.72713263302081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclohexyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
4.232685493666667

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.840029637408257

> <JCHEM_PKA_STRONGEST_BASIC>
9.322450553606302

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
93.20520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$