132317689
  -OEChem-06192423302D

 34 35  0     1  0  0  0  0  0999 V2000
    7.1382   -1.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916    1.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -1.7513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    0.5965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -2.4236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -2.4236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.1636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8781   -0.2125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8781   -0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -1.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871   -1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -2.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971    1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1093    2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160    3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361   -2.0031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1596    0.3399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846   -0.0836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8133    0.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737    0.5317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581   -2.7513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -3.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981   -2.7513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.2648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.2810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952   -3.5971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612   -3.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984   -2.8682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.2543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326    3.2974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1516    3.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  8  4  1  6  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  6  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317689

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
371

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAAAAABgAAAHgAYAAAACCjBlgQ+gJPIAACqATV3VACQBAAhggAYWKE4ZFgAYJpA0cGUhAhgngDISIMciQCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2R,3R)-1-methyl-2-(2-methylpyrazol-3-yl)-5-oxo-pyrrolidin-3-yl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2R,3R)-1-methyl-2-(2-methyl-3-pyrazolyl)-5-oxo-3-pyrrolidinyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>R</I>,3<I>R</I>)-1-methyl-2-(2-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[(2R,3R)-1-methyl-2-(2-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2R,3R)-1-methyl-2-(2-methylpyrazol-3-yl)-5-oxidanylidene-pyrrolidin-3-yl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(2R,3R)-5-keto-1-methyl-2-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16N4O2/c1-4-10(17)14-8-7-11(18)15(2)12(8)9-5-6-13-16(9)3/h4-6,8,12H,1,7H2,2-3H3,(H,14,17)/t8-,12-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JTIIGJXYHYRJQD-PRHODGIISA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
248.12732577

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
248.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(C(CC1=O)NC(=O)C=C)C2=CC=NN2C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1[C@H]([C@@H](CC1=O)NC(=O)C=C)C2=CC=NN2C

> <PUBCHEM_CACTVS_TPSA>
67.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.12732577

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
10  13  8
13  15  8
8  4  6
5  10  8
5  6  8
6  15  8
7  19  6

$$$$
