4909
 OpenBabel05082101102D

 30 31  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147    0.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -0.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520    1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220    2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4909

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
279

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQAAAADgCBmAQzAILAAACIAiFSEAACAAAgAAAIiIEIAIiIIDqI1RGEIAAogwIIiAcYiMCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-ethyl-5-phenyl-hexahydropyrimidine-4,6-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
5-ethyl-5-phenyl-1,3-diazinane-4,6-dione

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-ethyl-5-phenyl-1,3-diazinane-4,6-dione

>  <PUBCHEM_IUPAC_NAME>
5-ethyl-5-phenyl-1,3-diazinane-4,6-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-ethyl-5-phenyl-1,3-diazinane-4,6-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-ethyl-5-phenyl-hexahydropyrimidine-4,6-quinone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)

>  <PUBCHEM_IUPAC_INCHIKEY>
DQMZLTXERSFNPB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.9

>  <PUBCHEM_EXACT_MASS>
218.105528

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H14N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
218.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(C(=O)NCNC1=O)C2=CC=CC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1(C(=O)NCNC1=O)C2=CC=CC=C2

>  <PUBCHEM_CACTVS_TPSA>
58.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.105528

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
12  14  8
13  15  8
14  16  8
15  16  8
7  12  8
7  13  8

$$$$
