6454
  -OEChem-04262408432D

 31 32  0     1  0  0  0  0  0999 V2000
    5.7320    0.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    0.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -1.2244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -1.2244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.1417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4945    1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0933    2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    2.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    0.6217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945    0.6262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111    1.1814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    1.3537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    1.7523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921    2.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546    2.7908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    2.1841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7716    3.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -1.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -1.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.6047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.5446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6454

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
406

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAQAAAAAsAAAAAAAAAAAAAAAAHgAQAAAADwCBgAABAALAAACIACFSEAAAAAAgAAAICAEAAAiAABoIwQAEAAAIhSIIAAMYiAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-allyl-5-cyclopent-2-en-1-yl-hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
5-(1-cyclopent-2-enyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-cyclopent-2-en-1-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
5-cyclopent-2-en-1-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-cyclopent-2-en-1-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-allyl-5-cyclopent-2-en-1-yl-barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14N2O3/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16/h2-3,5,8H,1,4,6-7H2,(H2,13,14,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
XOVJAYNMQDTIJD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
234.10044231

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
234.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCC1(C(=O)NC(=O)NC1=O)C2CCC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCC1(C(=O)NC(=O)NC1=O)C2CCC=C2

> <PUBCHEM_CACTVS_TPSA>
75.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.10044231

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
7  6  3

$$$$