22188
 OpenBabel05082101102D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.0000    1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  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
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22188

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
328

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgIQAAAADIqBgAADAAPAAACIAAVQUACAAAAAAAAACAAAAEDAAAAAAABAAAAIFSKAAUAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-tert-butyl-5-chloro-6-methyl-1H-pyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
3-tert-butyl-5-chloro-6-methyl-1H-pyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-<I>tert</I>-butyl-5-chloro-6-methyl-1<I>H</I>-pyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_NAME>
3-tert-butyl-5-chloro-6-methyl-1H-pyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-tert-butyl-5-chloranyl-6-methyl-1H-pyrimidine-2,4-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-tert-butyl-5-chloro-6-methyl-uracil

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)

>  <PUBCHEM_IUPAC_INCHIKEY>
NBQCNZYJJMBDKY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.9

>  <PUBCHEM_EXACT_MASS>
216.066555

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H13ClN2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
216.66

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)N(C(=O)N1)C(C)(C)C)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)N(C(=O)N1)C(C)(C)C)Cl

>  <PUBCHEM_CACTVS_TPSA>
49.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.066555

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  13  8
4  10  8
4  11  8
5  11  8
5  12  8

$$$$
