148189
  -OEChem-10051720483D

 36 38  0     1  0  0  0  0  0999 V2000
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   -1.4860   -2.7336   -0.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    1.8393    1.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    0.8788   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765    1.9535   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002    1.2080   -1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1157   -0.4566    0.4595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2433    1.2372   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    0.2535   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477   -1.5631    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337   -0.3411    1.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2555   -1.1397   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    2.6927    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504    0.2417   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432   -1.9132   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211   -1.0576   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371    1.4336   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746   -1.6680   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268    3.0053   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816    1.7491   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849    0.5117   -2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936    1.7535   -2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612   -0.0462    2.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761    0.3970    2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131   -1.2951    2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0729    3.2342   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    2.8481    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619   -1.6625    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730   -2.9914   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    2.2707   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685    1.2117   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6698   -0.9191   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9872   -2.2075   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -2.3747    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330    1.0928    1.5281 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 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 36  1  0  0  0  0
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  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
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  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
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 15 16  1  0  0  0  0
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 18 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05786

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O3/c1-8-6-10-12(11(8)7-16)9(2)15(4-5-15)14(3,18)13(10)17/h6,16,18H,4-5,7H2,1-3H3/t14-/m0/s1

> <INCHI_KEY>
NICJCIQSJJKZAH-AWEZNQCLSA-N

> <FORMULA>
C15H18O3

> <MOLECULAR_WEIGHT>
246.3016

> <EXACT_MASS>
246.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.714677336947451e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
27.331833243845956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6'R)-6'-hydroxy-3'-(hydroxymethyl)-2',4',6'-trimethyl-6',7'-dihydrospiro[cyclopropane-1,5'-inden]-7'-one

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
0.6721893616666668

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.412013440466907

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.765375591027716

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7437693089535167

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
70.9055

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$