132306431
  -OEChem-06192423272D

 31 32  0     1  0  0  0  0  0999 V2000
    2.0000   -3.4920    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4920    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -0.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    2.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    1.8559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.0469    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2320    1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    4.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444    0.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    1.6635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    1.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    0.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.4411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364    1.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175    3.5136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9586    4.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775    4.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  2  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132306431

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
391

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMQAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHwIQAAAACCrBkCwwwIPAAACIACVSUACCAAAhBwAIiIGIZsgIYDLB07GUIAhglgDIyIcUAAAAAAAAAAIAAAAAAAAABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(3-chloro-4-fluoro-phenyl)-2-oxo-pyrrolidin-3-yl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(3-chloro-4-fluorophenyl)-2-oxo-3-pyrrolidinyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidin-3-yl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidin-3-yl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(3-chloranyl-4-fluoranyl-phenyl)-2-oxidanylidene-pyrrolidin-3-yl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(3-chloro-4-fluoro-phenyl)-2-keto-pyrrolidin-3-yl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12ClFN2O2/c1-2-12(18)16-11-5-6-17(13(11)19)8-3-4-10(15)9(14)7-8/h2-4,7,11H,1,5-6H2,(H,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
UWVBVNAEYRGVFD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
282.0571335

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12ClFN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
282.70

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NC1CCN(C1=O)C2=CC(=C(C=C2)F)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NC1CCN(C1=O)C2=CC(=C(C=C2)F)Cl

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.0571335

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  12  8
11  13  8
12  15  8
13  16  8
15  17  8
16  17  8
7  6  3

$$$$
