132317396
  -OEChem-06192423282D

 33 34  0     0  0  0  0  0  0999 V2000
    5.4641    1.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -0.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049    0.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865    0.4384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865   -0.4384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776   -0.4384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    0.4384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317396

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
268

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAAAAAAAAAAAAAAAABgAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADSjBmAQyAILAAACIAiFSEACCAAAgAAAIiIAIAMgIICKAkRCEIAAglgCIiIcQgMAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(o-tolyl)cyclobutyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(2-methylphenyl)cyclobutyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(2-methylphenyl)cyclobutyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(2-methylphenyl)cyclobutyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(2-methylphenyl)cyclobutyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(o-tolyl)cyclobutyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17NO/c1-3-14(16)15-12-8-11(9-12)13-7-5-4-6-10(13)2/h3-7,11-12H,1,8-9H2,2H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
IYXGNVXPDBCQCX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
215.131014166

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17NO

> <PUBCHEM_MOLECULAR_WEIGHT>
215.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C2CC(C2)NC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C2CC(C2)NC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
215.131014166

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
11  14  8
13  14  8
7  8  8
7  9  8
8  11  8
9  13  8

$$$$
