Mrv1572004221605462D          

 34 38  0  0  1  0            999 V2000
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912   -0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013   -0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
    0.3276    0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213    0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    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  2  0  0  0  0  0  0  0  0  0
    0.0173    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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
   -0.6884    2.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13 12  2  0  0  0  0
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 22 33  1  6  0  0  0
 26 34  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM019479

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(CC2=CC=C(C=C2)C2=CC=CC=C2)COC2=C(C=CC(=C2)C2(CCCC2)C(O)=O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C28H28O4/c29-26-22(16-19-8-10-21(11-9-19)20-6-2-1-3-7-20)18-32-25-17-23(12-13-24(25)26)28(27(30)31)14-4-5-15-28/h1-3,6-13,17,22,26,29H,4-5,14-16,18H2,(H,30,31)/t22-,26+/m0/s1

> <INCHI_KEY>
KMNLXCBYBKHKSK-BKMJKUGQSA-N

> <FORMULA>
C28H28O4

> <MOLECULAR_WEIGHT>
428.528

> <EXACT_MASS>
428.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.817611911204615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(3S,4R)-3-({[1,1'-biphenyl]-4-yl}methyl)-4-hydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]cyclopentane-1-carboxylic acid

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
5.863508504666667

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.900961112457985

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.023074538877413

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2807531949780433

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
123.93519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3S,4R)-3-{[1,1'-biphenyl]-4-ylmethyl}-4-hydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]cyclopentane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
CP-105696

> <CAS>
158081-99-3

> <SYNONYMS>
1-[(3S,4R)-3-({[1,1'-biphenyl]-4-yl}methyl)-4-hydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]cyclopentane-1-carboxylic acid

$$$$