1911770
  -OEChem-05142414272D

 38 40  0     0  0  0  0  0  0999 V2000
    3.6750   -1.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391   -1.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    1.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -1.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    0.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -5.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    2.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    4.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    5.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    5.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -2.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041   -2.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -3.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041   -3.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    0.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    0.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871   -5.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -5.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271   -5.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120    2.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    2.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    3.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    5.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    5.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  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
  9 14  1  0  0  0  0
  9 17  2  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1911770

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAyhmAIzxIPABECIAq1S0ACCCAAlIgAIiAEGbMiMJjrM9ZuGOSjsxTPI6aeYgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14N2O4/c1-12-7-9-13(10-8-12)20-17(22)15(16(21)19-18(20)23)6-2-4-14-5-3-11-24-14/h2-11H,1H3,(H,19,21,23)/b4-2+,15-6+

> <PUBCHEM_IUPAC_INCHIKEY>
KAAOWFYJWYUWIZ-XEXQVEHGSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
322.09535693

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
322.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)N2C(=O)C(=CC=CC3=CC=CO3)C(=O)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)N2C(=O)/C(=C/C=C/C3=CC=CO3)/C(=O)NC2=O

> <PUBCHEM_CACTVS_TPSA>
79.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.09535693

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11  15  8
12  16  8
13  15  8
13  16  8
21  22  8
22  23  8
23  24  8
4  21  8
4  24  8
7  11  8
7  12  8

$$$$