9950486
  -OEChem-04262407192D

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    6.3663    2.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8467   -0.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9928    4.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8907    1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9967    3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8988    2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7692    1.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455    0.3543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522   -1.3739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
9950486

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
489

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADgSAmAAyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJzKGNRqCeyClwBUIuYeI7PzP4AABCAAYAADAAAIQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1,1-dimethylheptyl)-1,9-dihydroxy-benzo[c]chromen-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
1,9-dihydroxy-3-(2-methyloctan-2-yl)-6-benzo[c][1]benzopyranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,9-dihydroxy-3-(2-methyloctan-2-yl)benzo[c]chromen-6-one

> <PUBCHEM_IUPAC_NAME>
1,9-dihydroxy-3-(2-methyloctan-2-yl)benzo[c]chromen-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-methyloctan-2-yl)-1,9-bis(oxidanyl)benzo[c]chromen-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1,1-dimethylheptyl)-1,9-dihydroxy-benzo[c]chromen-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26O4/c1-4-5-6-7-10-22(2,3)14-11-18(24)20-17-13-15(23)8-9-16(17)21(25)26-19(20)12-14/h8-9,11-13,23-24H,4-7,10H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
BWKBVEVEQOCSCF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
354.18310931

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26O4

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(C)(C)C1=CC(=C2C(=C1)OC(=O)C3=C2C=C(C=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(C)(C)C1=CC(=C2C(=C1)OC(=O)C3=C2C=C(C=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.18310931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  15  8
1  22  8
13  15  8
14  17  8
15  16  8
16  17  8
16  19  8
19  20  8
19  23  8
20  22  8
20  24  8
23  25  8
24  26  8
25  26  8
8  13  8
8  14  8

$$$$