448915
  -OEChem-10051720363D

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    3.2997    4.2732    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756    3.9414   -1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573    4.7969    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04471

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C2[C@H](N(CCC2=C1)C1=CC=CC=C1)C1=CC=C(OCCN2CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32N2O2/c31-25-11-14-27-23(21-25)15-18-30(24-7-3-1-4-8-24)28(27)22-9-12-26(13-10-22)32-20-19-29-16-5-2-6-17-29/h1,3-4,7-14,21,28,31H,2,5-6,15-20H2/t28-/m1/s1

> <INCHI_KEY>
FMWVCTJKLAVRPB-MUUNZHRXSA-N

> <FORMULA>
C28H32N2O2

> <MOLECULAR_WEIGHT>
428.5659

> <EXACT_MASS>
428.246378278

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9805345814729157

> <JCHEM_AVERAGE_POLARIZABILITY>
49.663669614743505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-2-phenyl-1-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1,2,3,4-tetrahydroisoquinolin-6-ol

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
5.701052680438899

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.62852724680956

> <JCHEM_PKA_STRONGEST_BASIC>
8.771077410697973

> <JCHEM_POLAR_SURFACE_AREA>
35.940000000000005

> <JCHEM_REFRACTIVITY>
131.2968

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$