6538517
  -OEChem-05062417012D

 41 43  0     0  0  0  0  0  0999 V2000
    3.6750   -1.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391   -1.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    1.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    3.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -1.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -0.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -2.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    0.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041   -4.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -1.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -2.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650   -3.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -4.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -5.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    1.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    1.4436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    2.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311    2.5175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    3.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    5.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    5.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4 22  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 15  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6538517

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
637

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAyhmAIzxIPABECIAq1S0ACCCAAlIgAIiAEGbMiMJjrM9ZuGOSjsxTPI6aeYgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-5-[(E)-3-(2-furyl)-2-methyl-prop-2-enylidene]-1-(o-tolyl)hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-5-[(E)-3-(2-furanyl)-2-methylprop-2-enylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>)-5-[(<I>E</I>)-3-(furan-2-yl)-2-methylprop-2-enylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
(5E)-5-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-5-[(E)-3-(furan-2-yl)-2-methyl-prop-2-enylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-5-[(E)-3-(2-furyl)-2-methyl-prop-2-enylidene]-1-(o-tolyl)barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16N2O4/c1-12(10-14-7-5-9-25-14)11-15-17(22)20-19(24)21(18(15)23)16-8-4-3-6-13(16)2/h3-11H,1-2H3,(H,20,22,24)/b12-10+,15-11+

> <PUBCHEM_IUPAC_INCHIKEY>
GPHFVWVJJQDPDC-NZWDAJRTSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
336.11100700

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
336.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1N2C(=O)C(=CC(=CC3=CC=CO3)C)C(=O)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1N2C(=O)/C(=C/C(=C/C3=CC=CO3)/C)/C(=O)NC2=O

> <PUBCHEM_CACTVS_TPSA>
79.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.11100700

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
12  18  8
15  19  8
18  19  8
22  23  8
23  24  8
24  25  8
4  22  8
4  25  8
7  12  8
7  8  8
8  15  8

$$$$