583626
  -OEChem-04252405192D

 34 36  0     0  0  0  0  0  0999 V2000
    2.8090   -0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    4.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    1.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -1.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -1.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    1.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    1.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -3.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -3.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211   -4.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -4.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611   -4.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    3.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    3.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    4.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  3  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
583626

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
520

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAihmAIzxIPABECIAi1S0ACCCAAlIgAIiAEGbMiMJjrM9ZuGOSjsxTPI6acQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(3-furylmethylene)-1-(p-tolyl)hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
5-(3-furanylmethylidene)-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(furan-3-ylmethylidene)-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
5-(furan-3-ylmethylidene)-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(furan-3-ylmethylidene)-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(3-furfurylidene)-1-(p-tolyl)barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12N2O4/c1-10-2-4-12(5-3-10)18-15(20)13(14(19)17-16(18)21)8-11-6-7-22-9-11/h2-9H,1H3,(H,17,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
SBMGYJWFXRUVER-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
296.07970687

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
296.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)N2C(=O)C(=CC3=COC=C3)C(=O)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)N2C(=O)C(=CC3=COC=C3)C(=O)NC2=O

> <PUBCHEM_CACTVS_TPSA>
79.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.07970687

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <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
12  17  8
14  16  8
14  17  8
18  20  8
18  21  8
20  22  8
3  21  8
3  22  8
7  11  8
7  12  8
8  15  1

$$$$