6493-06-7.mol
  Mrv0541 07221312512D          

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   -2.0625   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6500    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00914

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1CCC(CC1)C(CC1CCCCN1)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H35NO/c21-18-11-9-16(10-12-18)19(15-6-2-1-3-7-15)14-17-8-4-5-13-20-17/h15-21H,1-14H2

> <INCHI_KEY>
DZFRYNPJLZCKSC-UHFFFAOYSA-N

> <FORMULA>
C19H35NO

> <MOLECULAR_WEIGHT>
293.4873

> <EXACT_MASS>
293.271864747

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997366537153537

> <JCHEM_AVERAGE_POLARIZABILITY>
37.099962564745084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[1-cyclohexyl-2-(piperidin-2-yl)ethyl]cyclohexan-1-ol

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.1445900213333315

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.082510491314892

> <JCHEM_PKA_STRONGEST_BASIC>
10.57935258713938

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
88.8981

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00914

> <NAME>
Monohydroxyperhexiline

$$$$