2201870
  -OEChem-04192408562D

 34 36  0     0  0  0  0  0  0999 V2000
    2.8090   -0.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -0.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    3.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    0.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190   -1.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -1.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990   -2.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -4.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    2.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    4.2710    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 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 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 24  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 16  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 17  1  0  0  0  0
 12 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  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>
2201870

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
528

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAihmAIzxIPABECIAi1S0ACCCAAlIgAIiAEGbMiMJjrM9ZuGOSjsxTPI6acQgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12N2O4/c1-10-4-2-3-5-13(10)18-15(20)12(14(19)17-16(18)21)8-11-6-7-22-9-11/h2-9H,1H3,(H,17,19,21)/b12-8+

> <PUBCHEM_IUPAC_INCHIKEY>
CYVINJUVVMWURB-XYOKQWHBSA-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=CC=C1N2C(=O)C(=CC3=COC=C3)C(=O)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1N2C(=O)/C(=C/C3=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>
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>
12  17  8
15  19  8
17  19  8
18  20  8
18  21  8
20  22  8
3  21  8
3  22  8
7  12  8
7  8  8
8  15  8

$$$$