2481
  -OEChem-05221323552D

 32 32  0     0  0  0  0  0  0999 V2000
    5.7320    0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750    0.6685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750    1.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    1.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369    2.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    3.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631    3.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.9330    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 15  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  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 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2481

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
327

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQAAAADwCBgAADAALAAACIACFSEAAAAAAgAAAIAAEAAAiAABoIwQAEAAAIhSIAAAEYAAAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-allyl-5-isobutyl-hexahydropyrimidine-2,4,6-trione

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-allyl-5-isobutyl-barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
UZVHFVZFNXBMQJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
224.116092

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
224.25634

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1(C(=O)NC(=O)NC1=O)CC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1(C(=O)NC(=O)NC1=O)CC=C

> <PUBCHEM_CACTVS_TPSA>
75.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.116092

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$