23724375
  -OEChem-05052412192D

 35 37  0     0  0  0  0  0  0999 V2000
    4.6660   -2.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382    0.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182    1.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  2  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23724375

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
473

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAHgAQAAAADAzBmAYyzoLABACIAqTWSACCCAAlIgAIiIEObMgMJjbMtZuGO2jm8BlI6ceY3KPOAAAAAgAIAAAAAAAEABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3E)-3-[(3-methoxyanilino)methylene]chromane-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(3E)-3-[(3-methoxyanilino)methylidene]-3,4-dihydro-2H-1-benzopyran-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>E</I>)-3-[(3-methoxyanilino)methylidene]chromene-2,4-dione

> <PUBCHEM_IUPAC_NAME>
(3E)-3-[(3-methoxyanilino)methylidene]chromene-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E)-3-[[(3-methoxyphenyl)amino]methylidene]chromene-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3E)-3-(m-anisidinomethylene)chroman-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13NO4/c1-21-12-6-4-5-11(9-12)18-10-14-16(19)13-7-2-3-8-15(13)22-17(14)20/h2-10,18H,1H3/b14-10+

> <PUBCHEM_IUPAC_INCHIKEY>
MYGAMBRYWGIKDK-GXDHUFHOSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
295.08445790

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
295.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)NC=C2C(=O)C3=CC=CC=C3OC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)N/C=C/2\C(=O)C3=CC=CC=C3OC2=O

> <PUBCHEM_CACTVS_TPSA>
64.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.08445790

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
11  16  8
11  18  8
12  15  8
14  17  8
15  17  8
16  19  8
18  20  8
19  21  8
20  21  8
6  12  8
6  8  8
8  14  8

$$$$