121569233
  -OEChem-06192423252D

 38 39  0     1  0  0  0  0  0999 V2000
    5.3147    2.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -3.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.6012    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3147   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -1.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -1.6276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -4.0099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -3.3933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -2.2744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -3.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -3.8534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -4.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -0.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -3.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -0.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -2.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    1.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    1.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387    0.5643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    0.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    2.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    3.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098    3.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 35  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121569233

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
297

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQAAAADCjBmAQywIPAAACIAiVSUACCAAAhAgAIiIAIZMgIICLAkZGEIAhglgDIyIcQgIAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(3-pyrrolidin-1-ylphenyl)ethyl]prop-2-enamide

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(3-pyrrolidin-1-ylphenyl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[1-(3-pyrrolidin-1-ylphenyl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(3-pyrrolidin-1-ylphenyl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(3-pyrrolidinophenyl)ethyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20N2O/c1-3-15(18)16-12(2)13-7-6-8-14(11-13)17-9-4-5-10-17/h3,6-8,11-12H,1,4-5,9-10H2,2H3,(H,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
MWRIRNAUYSGHRK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
244.157563266

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
244.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC(=CC=C1)N2CCCC2)NC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC(=CC=C1)N2CCCC2)NC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
32.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.157563266

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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
11  15  3
12  14  8
13  14  8
8  12  8
8  9  8
9  10  8

$$$$
