132326931
  -OEChem-06192423302D

 32 33  0     1  0  0  0  0  0999 V2000
    2.5526    2.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9920    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.9538    1.3559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.5469    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3660    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.4042    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
    3.7320   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    2.2694    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
    2.0000   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846    1.0993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    1.1635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    0.6758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -0.9411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414   -0.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906   -0.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -0.9411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    1.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    3.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926    4.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    4.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132326931

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
259

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQAAAACCjBkAQwwIPAAACIACVSUACCAAAhAgAIiIAIZMgIYCLA0ZGUIAhglgDIyIcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1-phenylpyrrolidin-3-yl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1-phenyl-3-pyrrolidinyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1-phenylpyrrolidin-3-yl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-(1-phenylpyrrolidin-3-yl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1-phenylpyrrolidin-3-yl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1-phenylpyrrolidin-3-yl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16N2O/c1-2-13(16)14-11-8-9-15(10-11)12-6-4-3-5-7-12/h2-7,11H,1,8-10H2,(H,14,16)

> <PUBCHEM_IUPAC_INCHIKEY>
PGJQDJCCVFTOHK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
216.126263138

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
216.28

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

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

> <PUBCHEM_CACTVS_TPSA>
32.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.126263138

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
10  13  8
12  14  8
13  14  8
4  3  3
8  10  8
8  9  8
9  12  8

$$$$
