21377390
  -OEChem-04262419562D

 34 36  0     0  0  0  0  0  0999 V2000
    3.8968    4.1739    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.1739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.3261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -2.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    0.6361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -3.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    0.5161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190   -1.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -1.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990   -2.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -3.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -4.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    3.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 10  2  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21377390

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAgAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAwAAAADAyDmAAzxIPABECIAqVSUACCCAAlIgAIiAEGbMiMJjrM9ZuGOSjsxTPI6aeYgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-5-[(5-iodo-2-furyl)methylene]-1-(o-tolyl)hexahydropyrimidine-2,4,6-trione

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-5-[(5-iodo-2-furyl)methylene]-1-(o-tolyl)barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H11IN2O4/c1-9-4-2-3-5-12(9)19-15(21)11(14(20)18-16(19)22)8-10-6-7-13(17)23-10/h2-8H,1H3,(H,18,20,22)/b11-8+

> <PUBCHEM_IUPAC_INCHIKEY>
WRMCAEHTMMYYRT-DHZHZOJOSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
421.97635

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11IN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
422.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1N2C(=O)C(=CC3=CC=C(O3)I)C(=O)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1N2C(=O)/C(=C/C3=CC=C(O3)I)/C(=O)NC2=O

> <PUBCHEM_CACTVS_TPSA>
79.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.97635

> <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>
13  18  8
15  19  8
18  19  8
20  21  8
21  22  8
22  23  8
3  20  8
3  23  8
8  13  8
8  9  8
9  15  8

$$$$