45356845
  -OEChem-04091816193D

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    4.4228    1.8364    1.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3120    1.7944   -1.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3201    2.3433    0.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580   -2.1456   -0.7633 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0162   -3.0229   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830   -1.8881    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -2.3160    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -1.0054   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223   -0.8998    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709   -2.8477   -1.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -0.2726   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -0.7202    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -0.1773    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6007    1.0470   -1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5061    0.2200    0.6177 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6375    1.7535   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    1.1429    0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058   -0.8091    2.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770    1.7040   -2.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5298    0.4219    1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244    3.1656   -0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9764    1.5566    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658   -3.2383   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639   -3.9870    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712   -2.8415    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -1.3848    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -2.3216    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890   -2.8775    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946   -1.4776   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -0.0563   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738   -2.1875   -2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972   -3.7503   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448   -3.1433   -2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781   -1.6719    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224   -0.2842    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0369   -0.2531   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902   -1.3451    2.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816   -0.0796    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150   -1.5077    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    1.8498   -2.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056    1.1249   -2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    2.6687   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9725   -0.5331    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3366    1.0859    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0656    0.8770    2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5155    3.8575   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 50  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02039

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CCCC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O4/c1-11(18(21)22)7-6-9-19(5)10-8-15-14(4)16(20)12(2)13(3)17(15)23-19/h11,20H,6-10H2,1-5H3,(H,21,22)

> <INCHI_KEY>
QWPNLVBAEZJBMI-UHFFFAOYSA-N

> <FORMULA>
C19H28O4

> <MOLECULAR_WEIGHT>
320.429

> <EXACT_MASS>
320.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.69714625771074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)-2-methylpentanoic acid

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
5.312855164333332

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.802178268699103

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.295285814500001

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852614909520738

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
91.16019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl)-2-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$