Mrv1652306131722012D          

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   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06454

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(C=C1)C1=CN=CC(CNC[C@H]2CCC3=CC=CC=C3O2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2/t21-/m1/s1

> <INCHI_KEY>
HKFMQJUJWSFOLY-OAQYLSRUSA-N

> <FORMULA>
C22H21FN2O

> <MOLECULAR_WEIGHT>
348.421

> <EXACT_MASS>
348.163791467

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.19365004302523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2R)-3,4-dihydro-2H-1-benzopyran-2-yl]methyl}({[5-(4-fluorophenyl)pyridin-3-yl]methyl})amine

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
4.2921233653333335

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.861549743635274

> <JCHEM_POLAR_SURFACE_AREA>
34.15

> <JCHEM_REFRACTIVITY>
100.63470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sarizotan

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06454

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Sarizotan

> <SYNONYMS>
Sarizotan

> <SALTS>
Sarizotan hydrochloride

$$$$