444705
  -OEChem-10051721243D

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   -3.8955   -1.7289    1.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1437    0.2724   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624    3.3188   -0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987    2.6505   -1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8309   -0.9322   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8863   -3.4502   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595   -0.8909   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    0.2761   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481   -0.1201    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3306    1.0584    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 23  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB08647

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C)[C@]([H])(C(C)C)C2=C(C=C(C)C(=C2)C(=O)CCC(O)=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-11(2)19-13(4)20(5,6)16-9-12(3)14(10-15(16)19)17(21)7-8-18(22)23/h9-11,13,19H,7-8H2,1-6H3,(H,22,23)/t13-,19-/m0/s1

> <INCHI_KEY>
YUTXECPABXNXPU-DJJJIMSYSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.4345

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9991557555716176

> <JCHEM_AVERAGE_POLARIZABILITY>
36.76181992101526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-oxo-4-[(2S,3S)-1,1,2,6-tetramethyl-3-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]butanoic acid

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.769555182333335

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.978422483808398

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9268350628405146

> <JCHEM_PKA_STRONGEST_BASIC>
-7.456794290459025

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
92.54699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$