2217709
  -OEChem-04242420242D

 37 39  0     0  0  0  0  0  0999 V2000
    4.4487    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    1.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    2.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9687   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    3.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.9784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    0.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 19  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2217709

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAyhmAIzxIPABECIAq1S0ACCCAAlIgAIiAEGbMiMJjrM9ZuGOSjsxTPI6aeYgIAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z)-1-(4-ethylphenyl)-5-(2-furylmethylene)hexahydropyrimidine-2,4,6-trione

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>)-1-(4-ethylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z)-1-(4-ethylphenyl)-5-(2-furfurylidene)barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14N2O4/c1-2-11-5-7-12(8-6-11)19-16(21)14(15(20)18-17(19)22)10-13-4-3-9-23-13/h3-10H,2H2,1H3,(H,18,20,22)/b14-10-

> <PUBCHEM_IUPAC_INCHIKEY>
GBPSQHFYRBBXJD-UVTDQMKNSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
310.09535693

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
310.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)N2C(=O)C(=CC3=CC=CO3)C(=O)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)N2C(=O)/C(=C\C3=CC=CO3)/C(=O)NC2=O

> <PUBCHEM_CACTVS_TPSA>
79.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.09535693

> <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>
11  14  8
12  15  8
2  20  8
2  23  8
20  21  8
21  22  8
22  23  8
7  11  8
7  12  8
8  14  8
8  15  8

$$$$