23724343
  -OEChem-05042406172D

 36 38  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
    6.3981   -2.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.4827    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
    7.2641    1.0173    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
    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
    8.9962    1.0173    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
    2.9061   -2.5173    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
    2.0000   -0.9619    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
    8.9962    2.0173    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
    9.8622    0.5173    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
    5.8612    0.8273    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
    2.9132   -3.1373    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
    1.4643   -0.6498    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
    9.5331    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
   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 13  2  0  0  0  0
  4 22  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 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 16  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  2  0  0  0  0
 11 24  1  0  0  0  0
 12 18  1  0  0  0  0
 12 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  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 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23724343

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
539

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAHgAQAAAADAzBmAQyzoLABACIAqTWSACCCAAlIgAIiIEObMgMJjbMtZuGO2jk8BFI6ceczKDOAAAAQAAIAAAAAACAABAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3E)-3-[(3-acetylanilino)methylene]chroman-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H13NO4/c1-11(20)12-5-4-6-13(9-12)19-10-15-17(21)14-7-2-3-8-16(14)23-18(15)22/h2-10,19H,1H3/b15-10+

> <PUBCHEM_IUPAC_INCHIKEY>
QSVUQNPHTLRWSR-XNTDXEJSSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
307.08445790

> <PUBCHEM_MOLECULAR_FORMULA>
C18H13NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
307.3

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

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

> <PUBCHEM_CACTVS_TPSA>
72.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.08445790

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10  15  8
10  17  8
12  18  8
14  15  8
14  20  8
16  19  8
17  21  8
18  19  8
20  21  8
6  12  8
6  8  8
8  16  8

$$$$