167995018
  -OEChem-04292400162D

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   11.4846    4.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8865    3.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8602   -4.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7525    2.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -4.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -4.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7525    4.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0054    0.0464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -3.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0215    4.4772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
167995018

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
662

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeI7PzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
8-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-[(2<I>E</I>)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
8-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(4-hydroxyphenyl)-7-oxidanyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-3-(4-hydroxyphenyl)chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26O4/c1-16(2)5-4-6-17(3)7-12-20-23(27)14-13-21-24(28)22(15-29-25(20)21)18-8-10-19(26)11-9-18/h5,7-11,13-15,26-27H,4,6,12H2,1-3H3/b17-7+

> <PUBCHEM_IUPAC_INCHIKEY>
WTAXKMYOFXPLSV-REZTVBANSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
390.18310931

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26O4

> <PUBCHEM_MOLECULAR_WEIGHT>
390.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCC1=C(C=CC2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/CC1=C(C=CC2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)/C)C

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.18310931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  19  8
1  7  8
10  14  8
10  16  8
12  17  8
14  15  8
15  19  8
16  17  8
20  23  8
20  24  8
23  27  8
24  28  8
27  29  8
28  29  8
5  12  8
5  7  8
7  10  8

$$$$
