12551
  -OEChem-04252409262D

 27 27  0     0  0  0  0  0  0999 V2000
    6.0010   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12551

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
309

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQAAAACADBgAQDAANAAACIACFSUACAAAAAAgAIAAAIAECAAAAAAQAAAAAIByKAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-allyl-6-amino-3-ethyl-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
6-amino-3-ethyl-1-prop-2-enylpyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-amino-3-ethyl-1-prop-2-enylpyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
6-amino-3-ethyl-1-prop-2-enylpyrimidine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-azanyl-3-ethyl-1-prop-2-enyl-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-allyl-6-amino-3-ethyl-pyrimidine-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13N3O2/c1-3-5-12-7(10)6-8(13)11(4-2)9(12)14/h3,6H,1,4-5,10H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
NGXUUAFYUCOICP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
195.100776666

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
195.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=O)C=C(N(C1=O)CC=C)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=O)C=C(N(C1=O)CC=C)N

> <PUBCHEM_CACTVS_TPSA>
66.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
195.100776666

> <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  11  8
3  10  8
3  6  8
4  6  8
4  8  8
8  11  8

$$$$