5878
  -OEChem-10051719193D

 52 55  0     1  0  0  0  0  0999 V2000
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    1.8700   -0.7513   -0.2511 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6073    0.5162    0.2331 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4238   -0.8385    0.2556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3597    0.4178   -0.2392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8646    0.3770    0.2045 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0371    0.2508   -0.3324 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8543    1.7381   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    1.7400    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331   -1.8803    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875   -0.9436   -0.3089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2581   -2.1303   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335   -1.2719   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -2.1852    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    0.6350    1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6675    1.4948   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9692   -1.0347    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    0.5947   -1.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8816    1.7451   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    2.6672    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    1.9529    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6873   -2.7559   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049   -2.2076    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4172   -0.9389   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532   -3.0040    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7287   -1.7463   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6946    0.6461    2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338   -0.1895    2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    2.4768   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00621

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)OC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1

> <INCHI_KEY>
QSLJIVKCVHQPLV-PEMPUTJUSA-N

> <FORMULA>
C19H30O3

> <MOLECULAR_WEIGHT>
306.4397

> <EXACT_MASS>
306.219494826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9642055638824023e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
35.40226102140568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyl-4-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
2.953667466999999

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5280915345411872

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
84.74899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$