54688361
  -OEChem-05062421262D

 50 53  0     0  0  0  0  0  0999 V2000
   12.1583    2.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -1.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    0.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0644    1.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0644    0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1583    0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644    0.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644    1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0644    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5611    2.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    0.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -2.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2735   -0.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6753    0.6582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7537   -0.4315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5520   -0.4408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0668    0.9776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6844    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0620    2.2176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0992    2.1538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8690    2.9998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0229    2.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -0.5471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    2.6929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9954    1.8829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.1929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    1.2275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999   -2.4689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270   -3.0816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -2.4545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    1.8829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 19  2  0  0  0  0
  4 23  1  0  0  0  0
  4 49  1  0  0  0  0
  5 27  1  0  0  0  0
  5 50  1  0  0  0  0
  6 25  2  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 42  1  0  0  0  0
 20 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 24 27  2  0  0  0  0
 24 29  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54688361

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
716

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACRQAAAHgAQCAAADEyBmAAyDoLABgCIAiXSWACCCAAkIAAIiAGGDMgOJzKGtTuHeyjlxBWYuYeY/P7OIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4,7-dihydroxy-8-methyl-2-oxo-chromen-3-yl)-2,2-dimethyl-chromane-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4,7-dihydroxy-8-methyl-2-oxo-1-benzopyran-3-yl)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-dimethyl-N-[8-methyl-4,7-bis(oxidanyl)-2-oxidanylidene-chromen-3-yl]-3,4-dihydrochromene-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4,7-dihydroxy-2-keto-8-methyl-chromen-3-yl)-2,2-dimethyl-chroman-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21NO6/c1-11-15(24)6-5-14-18(25)17(21(27)28-19(11)14)23-20(26)13-4-7-16-12(10-13)8-9-22(2,3)29-16/h4-7,10,24-25H,8-9H2,1-3H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
MWCZKKARWNYYQC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
395.13688739

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
395.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC4=C(C=C3)OC(CC4)(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC4=C(C=C3)OC(CC4)(C)C)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.13688739

> <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>
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>
11  12  8
11  15  8
12  16  8
15  17  8
16  18  8
17  18  8
2  22  8
2  25  8
20  23  8
20  25  8
21  22  8
21  23  8
21  26  8
22  24  8
24  27  8
26  28  8
27  28  8

$$$$