CAX
  Mrv0541 02231216332D          

 15 15  0  0  0  0            999 V2000
    2.0223    1.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    1.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    1.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815    0.2782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0266   -0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336   -0.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596   -1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984   -0.5064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2833   -1.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    0.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8380    0.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859    0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    0.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272   -1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 15  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02906

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C)C(=O)C[C@@]([H])(CC(O)O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7,9,12-13H,4-5H2,1-3H3/t6-,7+/m1/s1

> <INCHI_KEY>
KAXFPJKKGITBPU-RQJHMYQMSA-N

> <FORMULA>
C10H18O3

> <MOLECULAR_WEIGHT>
186.2481

> <EXACT_MASS>
186.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.8613837376803843e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
20.329348212417422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4R)-4-(2,2-dihydroxyethyl)-2,3,3-trimethylcyclopentan-1-one

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.8756618313333333

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.544142492515387

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.552175919909104

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7378077325283336

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
49.4632

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02906

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00834

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s,4s)-Alpha-Campholinic Acid

$$$$