95636
  -OEChem-05042414312D

 32 32  0     1  0  0  0  0  0999 V2000
    2.2680    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.6340    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    1.7120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    2.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    2.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    2.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    2.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -0.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 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>
95636

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
362

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQAAAADwCBgAQDAAPAAACIACFSEAAAAAAgAAAIAAEIAAiAABoIwQAEAAAIhyIAAAAAAAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-allyl-5-isopropyl-1-methyl-hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-allyl-5-isopropyl-1-methyl-barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16N2O3/c1-5-6-11(7(2)3)8(14)12-10(16)13(4)9(11)15/h5,7H,1,6H2,2-4H3,(H,12,14,16)

> <PUBCHEM_IUPAC_INCHIKEY>
AXJXURWWUFZZKN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
224.11609238

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
224.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.11609238

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
6  8  3

$$$$