5321765
  -OEChem-10051721033D

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   -4.0128   -3.7495   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7897   -0.2532    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857   -0.3370    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2550   -0.3481    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3367   -0.4835   -1.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4820   -0.4280    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5228   -0.4957   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07500

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(O)=C(C=C1CC=C(C)C)C(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+

> <INCHI_KEY>
ZUGCRBMNFSAUOC-YRNVUSSQSA-N

> <FORMULA>
C21H22O4

> <MOLECULAR_WEIGHT>
338.397

> <EXACT_MASS>
338.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4697905381298773

> <JCHEM_AVERAGE_POLARIZABILITY>
37.26089119802725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
5.504090399333334

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.040211815297623

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.068483039780771

> <JCHEM_PKA_STRONGEST_BASIC>
-4.858005623500163

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
101.54480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$