5287884
  -OEChem-10051720043D

 31 31  0     1  0  0  0  0  0999 V2000
    2.3362    2.1911   -0.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    0.6779    1.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803    0.0040   -0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -1.0588   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -0.1024    0.1596 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1445   -0.1620    0.0702 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1205    1.2489   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205    1.2127   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647   -0.5416   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829   -1.5291   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577   -2.3089    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735   -0.1079    1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465    0.4760    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317    0.0142    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568   -0.4306   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842    2.0856    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425    1.3445   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -1.5079    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6711   -0.7021   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255   -2.1770   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -0.6909   -2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -2.1104   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -2.9454    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632   -2.9111    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780   -2.0527    1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959    0.1823    2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -1.0752    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    0.6312    1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392    1.4424   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6867   -0.1729    1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428    0.7816   -0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 13  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02906

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$