39965
 OpenBabel05082101102D

 38 39  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
39965

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
386

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAAAAAAAHgAAAAAACCjBAAQDAAMAAAAoAAAANAAAAAEAAAABAAAIAACAAAIAgAAEAAAIByIAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione

>  <PUBCHEM_IUPAC_NAME>
3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-cyclohexyl-6-(dimethylamino)-1-methyl-s-triazine-2,4-quinone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
CAWXEEYDBZRFPE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.3

>  <PUBCHEM_EXACT_MASS>
252.158626

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H20N4O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
252.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C

>  <PUBCHEM_CACTVS_TPSA>
56.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.158626

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
3  13  8
3  14  8
4  13  8
4  15  8
5  14  8
5  15  8

$$$$
