48575
  -OEChem-05102409182D

 38 39  0     0  0  0  0  0  0999 V2000
    3.2680   -0.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320   -0.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -3.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -1.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -1.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826    0.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923    1.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750    0.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750    1.0325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    0.4219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    0.0234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    1.7120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    2.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030   -2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    2.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    2.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    3.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    3.7690    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 14  2  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
48575

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
380

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQAAAADgCBmAAzAILAAACIAiFSEAACAAAgAAAIiAEAAIiIIDqI0RCEIAAohSIIiAcYiMCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-benzyl-5-butyl-hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
5-butyl-5-(phenylmethyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-benzyl-5-butyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
5-benzyl-5-butyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-butyl-5-(phenylmethyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-benzyl-5-butyl-barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N2O3/c1-2-3-9-15(10-11-7-5-4-6-8-11)12(18)16-14(20)17-13(15)19/h4-8H,2-3,9-10H2,1H3,(H2,16,17,18,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
XDNQMQVXDKJOET-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
274.13174244

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
274.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1(C(=O)NC(=O)NC1=O)CC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1(C(=O)NC(=O)NC1=O)CC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
75.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.13174244

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  16  8
12  17  8
16  18  8
17  19  8
18  20  8
19  20  8

$$$$