72065
  -OEChem-10061700233D

 31 31  0     1  0  0  0  0  0999 V2000
   -0.3789    0.1007   -1.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834   -1.6374    1.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -1.2728   -1.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316    0.1359   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    1.3515    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0645   -1.1690    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012    0.2803    0.4232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7411    1.2089   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296   -1.3039   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489   -0.0899    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    1.5818   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -0.9428   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724    1.7568    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9225    2.2683   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219    1.5003    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022   -1.2114    1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393   -2.0485    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    0.3136    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217    1.2378   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148    2.0611    0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561   -2.2090    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -1.4273   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050   -0.0534    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3758   -0.1901    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844    2.4551    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101    1.6213   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091   -0.7539   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476    1.7177    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239    0.9845   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553    2.7280    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -2.4203    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  0  0  0  0
  2 12  1  0  0  0  0
  2 31  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
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13493

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(C(O)=O)C1(O)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O3/c1-2-8(9(11)12)10(13)6-4-3-5-7-10/h8,13H,2-7H2,1H3,(H,11,12)

> <INCHI_KEY>
NIVFTEMPSCMWDE-UHFFFAOYSA-N

> <FORMULA>
C10H18O3

> <MOLECULAR_WEIGHT>
186.251

> <EXACT_MASS>
186.12559444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
20.243577909761356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-hydroxycyclohexyl)butanoic acid

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.9070131646666661

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.564368267076794

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.711749616890387

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1095143600153703

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
49.1246

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclobutyrol

> <JCHEM_VEBER_RULE>
0

$$$$