10730037
  -OEChem-04292400092D

 35 36  0     0  0  0  0  0  0999 V2000
    6.3580    1.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    3.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.4449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    3.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.2797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    2.9705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -2.3993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -1.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.1007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 35  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10730037

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
386

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMNyKEMRqCeiClwBUIuYeA4OwOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-[(E)-4-hydroxy-3-methyl-but-2-enyl]-7-methoxy-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-methoxy-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-[(<I>E</I>)-4-hydroxy-3-methylbut-2-enyl]-7-methoxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-methoxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-methoxy-8-[(E)-3-methyl-4-oxidanyl-but-2-enyl]chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-[(E)-4-hydroxy-3-methyl-but-2-enyl]-7-methoxy-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16O4/c1-10(9-16)3-6-12-13(18-2)7-4-11-5-8-14(17)19-15(11)12/h3-5,7-8,16H,6,9H2,1-2H3/b10-3+

> <PUBCHEM_IUPAC_INCHIKEY>
NYBDJZVNEBTWCZ-XCVCLJGOSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
260.10485899

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16O4

> <PUBCHEM_MOLECULAR_WEIGHT>
260.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\CC1=C(C=CC2=C1OC(=O)C=C2)OC)/CO

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.10485899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  17  8
1  7  8
11  12  8
14  15  8
15  17  8
5  7  8
5  9  8
7  8  8
8  11  8
8  14  8
9  12  8

$$$$
