5287620
  -OEChem-10051721003D

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    2.5230    1.9099   -1.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126    0.5587   -0.1046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8404   -0.6986    0.6030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8637    0.6270    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -1.5657    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2885   -0.8318    0.4289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6440    1.8661    0.1708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8630   -1.4678   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353    1.8047   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752   -1.8088    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -2.6011   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799   -1.8086   -1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756   -1.5535    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    1.7609    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462   -0.0701    0.1828 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1489    1.4952   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521    0.1135    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504    0.3923   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7423   -0.2627    2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07348

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)C[C@@]2([H])\C=C\CCC[C@]([H])(C)OC(=O)\C=C\[C@@]([H])(O)[C@]2([H])C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1

> <INCHI_KEY>
KQNZDYYTLMIZCT-KQPMLPITSA-N

> <FORMULA>
C16H24O4

> <MOLECULAR_WEIGHT>
280.3594

> <EXACT_MASS>
280.167459256

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.275201305069529e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
31.043032068364813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,6S,11aS,13S,14aR)-1,13-dihydroxy-6-methyl-1H,4H,6H,7H,8H,9H,11aH,12H,13H,14H,14aH-cyclopenta[f]oxacyclotridecan-4-one

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
2.007215907666666

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.30670901033923

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.419298113163666

> <JCHEM_PKA_STRONGEST_BASIC>
-2.699627942028208

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
78.7488

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$