Mrv1572004221605442D          

 28 31  0  0  1  0            999 V2000
    6.9774    3.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7656    4.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4146    4.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2028    5.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530    3.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0273    5.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645    6.0986    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5403    3.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 14  3  2  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  2  0  0  0  0
 16  6  1  0  0  0  0
 17 12  1  0  0  0  0
 18 11  1  0  0  0  0
 18 16  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22  9  1  0  0  0  0
 22 10  1  0  0  0  0
 17 22  1  6  0  0  0
 23 15  1  0  0  0  0
 19 24  1  1  0  0  0
 25 20  1  0  0  0  0
 26 12  1  0  0  0  0
 26 18  1  0  0  0  0
 17 27  1  1  0  0  0
 19 28  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM019443

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(O)C2=C(OC[C@@]1([H])N1CCC(O)(CC1)C1=CC=C(F)C=C1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H22FNO4/c21-14-3-1-13(2-4-14)20(25)7-9-22(10-8-20)17-12-26-18-11-15(23)5-6-16(18)19(17)24/h1-6,11,17,19,23-25H,7-10,12H2/t17-,19+/m1/s1

> <INCHI_KEY>
JGYVZUCCBOVDJE-MJGOQNOKSA-N

> <FORMULA>
C20H22FNO4

> <MOLECULAR_WEIGHT>
359.397

> <EXACT_MASS>
359.153286355

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.248168995470024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S)-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-1-benzopyran-4,7-diol

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.6626206083169301

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.520962210234877

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.426569434212515

> <JCHEM_PKA_STRONGEST_BASIC>
7.635465570877072

> <JCHEM_POLAR_SURFACE_AREA>
73.16000000000001

> <JCHEM_REFRACTIVITY>
95.1514

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S)-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-1-benzopyran-4,7-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
CP-283097

> <CAS>
171866-31-2

> <SYNONYMS>
(3R,4S)-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-1-benzopyran-4,7-diol

$$$$