777375
  -OEChem-10261720013D

 35 36  0     1  0  0  0  0  0999 V2000
    0.1894    0.7780    1.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    2.0979   -1.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366    2.9893    0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   -0.0997   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116    0.7103    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414   -1.4913    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    0.6483    0.3397 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7451   -0.0410   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769   -2.2389   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504   -1.4271    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -0.0423    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    2.0251   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124   -0.8366   -0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216    0.1556    1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435   -1.4668   -1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5527   -0.4748    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635   -1.2860   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391   -0.2225   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615    0.9415    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    1.6577   -0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -2.1160    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -1.4078    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474    0.5368   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998   -0.1384   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625   -2.4640   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -3.1992    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057   -1.9621   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414   -1.3264    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602    1.4593    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561   -0.9838   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927    0.7962    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -2.0937   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3489   -0.3305    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    2.9929   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229   -1.7748   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  1  0  0  0  0
  2 34  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01568

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)[C@](O)(C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)/t14-/m1/s1

> <INCHI_KEY>
YTRNSQPXEDGWMR-CQSZACIVSA-N

> <FORMULA>
C14H18O3

> <MOLECULAR_WEIGHT>
234.295

> <EXACT_MASS>
234.12559444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.253260735542234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-cyclohexyl-2-hydroxy-2-phenylacetic acid

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
3.0860768443333333

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.058580820884146

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.02702822887652

> <JCHEM_PKA_STRONGEST_BASIC>
-4.309541002984539

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
64.41350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-cyclohexyl(hydroxy)phenylacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$