6455
  -OEChem-05092411422D

 28 28  0     0  0  0  0  0  0999 V2000
    2.0000    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147    1.7120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    2.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1760    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 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  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 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  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
M  END
> <PUBCHEM_COMPOUND_CID>
6455

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
276

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQAAAADwCBgAADAALAAAAIAAEQEAAAAAAAAAAAAAEAAACAABoIwAAEAAAIBSIAAAAAAAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-ethyl-5-isopropyl-hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
5-ethyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-ethyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
5-ethyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-ethyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-ethyl-5-isopropyl-barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14N2O3/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
HHLXJTDUHFBYAU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1

> <PUBCHEM_EXACT_MASS>
198.10044231

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
198.22

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

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

> <PUBCHEM_CACTVS_TPSA>
75.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.10044231

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$