5656
  -OEChem-08312217523D

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   -0.0169   -4.2049   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4960    0.7437   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259    0.8377    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217    1.7183   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00285

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3

> <INCHI_KEY>
PNVNVHUZROJLTJ-UHFFFAOYSA-N

> <FORMULA>
C17H27NO2

> <MOLECULAR_WEIGHT>
277.4018

> <EXACT_MASS>
277.204179113

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0007837355535087

> <JCHEM_AVERAGE_POLARIZABILITY>
32.33187254376001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.7385227043333327

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.420211448909784

> <JCHEM_PKA_STRONGEST_BASIC>
8.907956538395576

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
83.02420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
venlafaxine

> <JCHEM_VEBER_RULE>
1

$$$$