154728220
  -OEChem-09062316513D

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    8.3472    1.3548    0.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6138    1.3527    0.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561   -1.4119    0.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    2.7071   -0.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    0.5448   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0997   -1.5059   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2151    0.6242    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9976    1.2813   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824   -0.8488   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   -0.7694    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1027    0.5738   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2679    1.3039    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1464   -0.8202   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3553   -1.4840    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4768    0.6401    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503    1.2354   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5205   -0.7538    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255    1.2750   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231    0.7147   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148    0.7168   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564    1.3924   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    1.5298   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1213    0.7801   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985   -3.5436   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6845    1.6693    1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6678   -3.4575    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8149    0.6103    0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9693    2.3686   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661   -1.3932   -0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2462    2.3913    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2656   -1.4243   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    2.2806   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4564   -1.2675    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9161    2.3193   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215   -0.3195    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742   -0.3114    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033    2.4354   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760   -0.2616    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2974   -2.3706    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1136   -4.6173   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.3546    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819   -3.3184   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6139    2.2454    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8984    2.2766    2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8420    0.7553    2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5145   -4.5404    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB18009

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(\C=C\C(=O)\C=C\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O6/c1-26-19-11-17(12-20(15-19)27-2)9-10-18(24)8-6-5-7-16-13-21(28-3)23(25)22(14-16)29-4/h5-15,25H,1-4H3/b7-5+,8-6+,10-9+

> <INCHI_KEY>
LJSMCOGLALRQKD-BISOHRNISA-N

> <FORMULA>
C23H24O6

> <MOLECULAR_WEIGHT>
396.439

> <EXACT_MASS>
396.157288493

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00011683911641466697

> <JCHEM_AVERAGE_POLARIZABILITY>
44.143876153836246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E,4E,6E)-1-(3,5-dimethoxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)hepta-1,4,6-trien-3-one

> <JCHEM_LOGP>
4.418109046

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.997932712433062

> <JCHEM_PKA_STRONGEST_BASIC>
-4.136990626788902

> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001

> <JCHEM_REFRACTIVITY>
115.17950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1E,4E,6E)-1-(3,5-dimethoxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)hepta-1,4,6-trien-3-one

> <JCHEM_VEBER_RULE>
0

$$$$