132317550
  -OEChem-06192423292D

 34 35  0     0  0  0  0  0  0999 V2000
    8.1301   -1.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -0.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000    0.8851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961   -0.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9961   -0.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4961   -1.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701    0.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    0.2533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    0.9436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5286    1.3359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    1.3359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9961   -1.2591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6161   -0.6391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9961   -0.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9592   -1.8151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8061   -2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0331   -1.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773    1.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773   -1.7937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283   -0.9719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024    1.5051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    1.5118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.7072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 15  2  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317550

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
311

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAHgAQAAAADEyBmAAyxoLABACIAiVSUACCCAAhIgAIiAAGbMgMJiLEsZuGOCjk1BHI6IewwPAOAEAAQAAIAAAAgACAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,2-dimethylchroman-6-yl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,2-dimethylchroman-6-yl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17NO2/c1-4-13(16)15-11-5-6-12-10(9-11)7-8-14(2,3)17-12/h4-6,9H,1,7-8H2,2-3H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
DKEOCZAUTMEDFC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
231.125928785

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
231.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC2=C(O1)C=CC(=C2)NC(=O)C=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCC2=C(O1)C=CC(=C2)NC(=O)C=C)C

> <PUBCHEM_CACTVS_TPSA>
38.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
231.125928785

> <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>
11  13  8
12  14  8
13  14  8
7  11  8
7  8  8
8  12  8

$$$$
