70678101
  -OEChem-05132417452D

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    7.1962    2.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4545    3.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7224    3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5865    3.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9441   -3.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4766   -4.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    2.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3100   -5.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9902    3.3308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
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  3 23  2  0  0  0  0
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  7  9  1  0  0  0  0
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  8 14  2  0  0  0  0
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  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70678101

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADgSAmAAyDoAABgCIAiDSCAACCAAgIAAIiAEGCMgMJzKGMRqCeiClwBUIuYeI7PzPwAABCAAIAACAAAIQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-(1,1-dimethyloctyl)-5-hydroxy-3-[(2-hydroxyphenyl)methyl]chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-3-[(2-hydroxyphenyl)methyl]-7-(2-methylnonan-2-yl)-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-3-[(2-hydroxyphenyl)methyl]-7-(2-methylnonan-2-yl)chromen-2-one

> <PUBCHEM_IUPAC_NAME>
5-hydroxy-3-[(2-hydroxyphenyl)methyl]-7-(2-methylnonan-2-yl)chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(2-hydroxyphenyl)methyl]-7-(2-methylnonan-2-yl)-5-oxidanyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-(1,1-dimethyloctyl)-5-hydroxy-3-salicyl-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H32O4/c1-4-5-6-7-10-13-26(2,3)20-16-23(28)21-15-19(25(29)30-24(21)17-20)14-18-11-8-9-12-22(18)27/h8-9,11-12,15-17,27-28H,4-7,10,13-14H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
YNWOMOUVWNKICO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.1

> <PUBCHEM_EXACT_MASS>
408.23005950

> <PUBCHEM_MOLECULAR_FORMULA>
C26H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
408.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC(C)(C)C1=CC(=C2C=C(C(=O)OC2=C1)CC3=CC=CC=C3O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC(C)(C)C1=CC(=C2C=C(C(=O)OC2=C1)CC3=CC=CC=C3O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.23005950

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  16  8
1  23  8
13  16  8
14  18  8
16  17  8
17  18  8
17  20  8
20  21  8
21  23  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
8  13  8
8  14  8

$$$$