5312804
  -OEChem-10051721113D

 39 38  0     1  0  0  0  0  0999 V2000
    3.1426    1.1916    0.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7742   -0.8875    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    1.0283   -0.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545   -0.5226    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277    0.3101   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    0.2854   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475   -0.4638   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8689   -0.6003    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830    0.4296   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    0.1673   -0.0131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8024   -0.3457   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0742    0.5051   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178   -0.7171    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3528   -0.3049    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070   -0.0754   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -0.9756    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -1.3484   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332    1.1054    0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848    0.8120   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    1.1033    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    0.7410   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668   -1.2291   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865   -0.9937    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   -1.3968   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8088   -1.0857    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4642    1.1870    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4437    0.9690   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    0.6555   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8370   -1.0713   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8049   -0.9316    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1089    1.0595   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0342    1.2500    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165   -0.9213    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -1.6611   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3680   -0.8401    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2265    0.3533    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4446   -1.0388   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    1.7170    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6129   -0.4792   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 38  1  0  0  0  0
  2 15  1  0  0  0  0
  2 39  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07930

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](O)(CCCCCCCCC)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1

> <INCHI_KEY>
MUCMKTPAZLSKTL-LLVKDONJSA-N

> <FORMULA>
C12H24O3

> <MOLECULAR_WEIGHT>
216.3172

> <EXACT_MASS>
216.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9953246464271857

> <JCHEM_AVERAGE_POLARIZABILITY>
26.58714203013441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-hydroxydodecanoic acid

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.2474970506666665

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.288498288670866

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.671850167040888

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798587426318786

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
60.1951

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$