121569090
  -OEChem-06192423252D

 36 36  0     0  0  0  0  0  0999 V2000
    2.4896   -0.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376   -3.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898    0.2941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    1.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    1.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    1.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    2.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637   -1.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550   -2.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552   -1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626    0.7025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    0.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    0.6191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    1.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    2.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    3.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    2.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440    3.9422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    4.2311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    4.2311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    3.9422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045    0.2132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361   -1.7594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -2.5496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0924   -2.1264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326   -1.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602   -3.6322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121569090

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
218

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAYAAAAAAAAHgAQCAAADCjhgAYAAALAAgCIAgFSEACAAAAAAAAAAIEIAEAAFAYAgQAEQAACNgCAEIEQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cyclooctyl-2-(hydroxymethyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-cyclooctyl-2-(hydroxymethyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-cyclooctyl-2-(hydroxymethyl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-cyclooctyl-2-(hydroxymethyl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cyclooctyl-2-(hydroxymethyl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-cyclooctyl-2-methylol-acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H21NO2/c1-10(9-14)12(15)13-11-7-5-3-2-4-6-8-11/h11,14H,1-9H2,(H,13,15)

> <PUBCHEM_IUPAC_INCHIKEY>
CFAOFLTYMDRDOR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
211.157228913

> <PUBCHEM_MOLECULAR_FORMULA>
C12H21NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
211.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=C(CO)C(=O)NC1CCCCCCC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=C(CO)C(=O)NC1CCCCCCC1

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
211.157228913

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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

$$$$
