449162
  -OEChem-10051721123D

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   -0.6457    1.4478    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    2.7811    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6012    0.7524    1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575   -1.1310    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -0.4617    1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334   -1.3010    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644   -0.3629   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566   -0.3568   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6481   -1.7266   -0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787   -2.2333    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1100   -1.2889    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3709   -2.2270    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812    0.6122   -1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066    2.7860   -1.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9589    3.3256    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9975    4.5668    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8455   -0.5334    2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -2.1077    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.0169    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08001

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)C1=C(O)C=CC=C1OC\C=C\C1=CC(=CC=C1)C1=C(CO)C(=NO1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H19NO8/c1-29-22(28)18-16(25)8-3-9-17(18)30-10-4-6-13-5-2-7-14(11-13)20-15(12-24)19(21(26)27)23-31-20/h2-9,11,24-25H,10,12H2,1H3,(H,26,27)/b6-4+

> <INCHI_KEY>
DQSRCEFDWMQCCV-GQCTYLIASA-N

> <FORMULA>
C22H19NO8

> <MOLECULAR_WEIGHT>
425.3882

> <EXACT_MASS>
425.111066589

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0009259600852622

> <JCHEM_AVERAGE_POLARIZABILITY>
42.566306427987726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{3-[(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]prop-1-en-1-yl]phenyl}-4-(hydroxymethyl)-1,2-oxazole-3-carboxylic acid

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.707730335

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.781717148273179

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.860289821323718

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1213079339978878

> <JCHEM_POLAR_SURFACE_AREA>
139.32000000000002

> <JCHEM_REFRACTIVITY>
111.61439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$