Mrv1652306031606322D          

 36 39  0  0  0  0            999 V2000
   -0.6039   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   12.3750    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
    0.3316    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.0750    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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3184    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  3  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 22 10  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 11  1  0  0  0  0
 25 16  2  0  0  0  0
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 28 15  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  1  0  0  0  0
 31  1  1  0  0  0  0
 31  2  1  0  0  0  0
 31 26  1  0  0  0  0
 31 30  1  0  0  0  0
 32 27  1  0  0  0  0
 32 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 22  1  0  0  0  0
 33 23  1  0  0  0  0
 33 24  1  0  0  0  0
 34 30  2  0  0  0  0
 35 30  1  0  0  0  0
 36 32  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043027

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C(O)=O)C1=CC=C(C=C1)C#CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H35NO3/c1-31(2,30(34)35)26-18-16-25(17-19-26)11-9-10-22-33-23-20-29(21-24-33)32(36,27-12-5-3-6-13-27)28-14-7-4-8-15-28/h3-8,12-19,29,36H,10,20-24H2,1-2H3,(H,34,35)

> <INCHI_KEY>
LNQJRLLXDQRHIW-UHFFFAOYSA-N

> <FORMULA>
C32H35NO3

> <MOLECULAR_WEIGHT>
481.636

> <EXACT_MASS>
481.261693991

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
56.893500239297936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]but-1-yn-1-yl}phenyl)-2-methylpropanoic acid

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
3.7562392217139333

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.219069990609345

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7496920856976166

> <JCHEM_PKA_STRONGEST_BASIC>
8.528627120314683

> <JCHEM_POLAR_SURFACE_AREA>
60.77000000000001

> <JCHEM_REFRACTIVITY>
142.899

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]but-1-yn-1-yl}phenyl)-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-(4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)-1-butynyl)-α,α-dimethylbenzeneacetic acid

> <CAS>
832088-68-3

$$$$