121582020
  -OEChem-06192423252D

 31 32  0     0  0  0  0  0  0999 V2000
    4.6783   -0.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    0.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    0.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -0.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -2.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121582020

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
293

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQAAAADAzBngQyxrLIFECoA6VyVASCiCAvYCAImKG/TNgOJrrE9buPOSjm1hHY6YeYyBAOAAABAAACEAAAAAIAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N2O2/c1-3-11(16)14-8-7-12-15-13-9(2)5-4-6-10(13)17-12/h3-6H,1,7-8H2,2H3,(H,14,16)

> <PUBCHEM_IUPAC_INCHIKEY>
PPIFAGFDGZCHBR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
230.105527694

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
230.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=CC=C1)OC(=N2)CCNC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(=CC=C1)OC(=N2)CCNC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
55.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.105527694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1  7  8
1  8  8
10  12  8
11  13  8
12  13  8
3  6  8
3  7  8
6  10  8
6  8  8
8  11  8

$$$$
