17336
  -OEChem-04202400512D

 30 30  0     1  0  0  0  0  0999 V2000
    4.5000    2.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -0.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680   -0.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -1.5675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -1.5675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.6645    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8660   -0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750    0.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750    1.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    1.4091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -1.8775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -1.8775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.2845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    1.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    3.0675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 15  2  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17336

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
331

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQCAAADhShgAIDAALAAgCIACFSEAAAAAAgAAAIAAEAAAiAEBoIwQAEQAAMhSIAAAG6AAAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-allyl-5-(2-hydroxypropyl)hexahydropyrimidine-2,4,6-trione

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-allyl-5-(2-hydroxypropyl)barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N2O4/c1-3-4-10(5-6(2)13)7(14)11-9(16)12-8(10)15/h3,6,13H,1,4-5H2,2H3,(H2,11,12,14,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
VNLMRPAWAMPLNZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.2

> <PUBCHEM_EXACT_MASS>
226.09535693

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
226.23

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

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

> <PUBCHEM_CACTVS_TPSA>
95.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.09535693

> <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>
10  1  3

$$$$