121582224
  -OEChem-06192423262D

 29 30  0     1  0  0  0  0  0999 V2000
    8.1301    1.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.5520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301   -0.0173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236   -0.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177    1.9964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195    1.9871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  1  0  0  0
  7  9  1  0  0  0  0
  7 17  1  6  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121582224

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
303

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAACwAAAAHgAQAAAADSjhgAYACAPABACIACFSGACAAAAAAAAIAIAIAEEAQAIAgAAcAAAGFgCAAIAwAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4aS,8aR)-7-prop-2-enoyl-4,4a,5,6,8,8a-hexahydro-1H-pyrido[3,4-d][1,3]oxazin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4aS,8aR)-7-(1-oxoprop-2-enyl)-4,4a,5,6,8,8a-hexahydro-1H-pyrido[3,4-d][1,3]oxazin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>a</I><I>S</I>,8<I>a</I><I>R</I>)-7-prop-2-enoyl-4,4<I>a</I>,5,6,8,8<I>a</I>-hexahydro-1<I>H</I>-pyrido[3,4-d][1,3]oxazin-2-one

> <PUBCHEM_IUPAC_NAME>
(4aS,8aR)-7-prop-2-enoyl-4,4a,5,6,8,8a-hexahydro-1H-pyrido[3,4-d][1,3]oxazin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4aS,8aR)-7-prop-2-enoyl-4,4a,5,6,8,8a-hexahydro-1H-pyrido[3,4-d][1,3]oxazin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aS,8aR)-7-acryloyl-4,4a,5,6,8,8a-hexahydro-1H-pyrido[3,4-d][1,3]oxazin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N2O3/c1-2-9(13)12-4-3-7-6-15-10(14)11-8(7)5-12/h2,7-8H,1,3-6H2,(H,11,14)/t7-,8+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OXBYJLYBNNFFEV-SFYZADRCSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
210.10044231

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
210.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)N1CCC2COC(=O)NC2C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)N1CC[C@@H]2COC(=O)N[C@H]2C1

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.10044231

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
6  16  5
7  17  6

$$$$
