121581993
  -OEChem-06192423252D

 40 41  0     1  0  0  0  0  0999 V2000
    3.7320    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 34  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  2  0  0  0  0
  4 13  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121581993

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
294

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABgAAAHgAQAAAADSjBkwQ9kJbIEACoADN3dACAgCkRAqAJUKA4ZFCASIJAyUAUBAgIFgLAAKEQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-cyclohexyl-1-pyrimidin-2-yl-ethyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-cyclohexyl-1-(2-pyrimidinyl)ethyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-cyclohexyl-1-pyrimidin-2-ylethyl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-(2-cyclohexyl-1-pyrimidin-2-ylethyl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-cyclohexyl-1-pyrimidin-2-yl-ethyl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-cyclohexyl-1-(2-pyrimidyl)ethyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H21N3O/c1-2-14(19)18-13(15-16-9-6-10-17-15)11-12-7-4-3-5-8-12/h2,6,9-10,12-13H,1,3-5,7-8,11H2,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
REQZUDACIJOABI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
259.168462302

> <PUBCHEM_MOLECULAR_FORMULA>
C15H21N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
259.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NC(CC1CCCCC1)C2=NC=CC=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NC(CC1CCCCC1)C2=NC=CC=N2

> <PUBCHEM_CACTVS_TPSA>
54.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
259.168462302

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
15  18  8
16  18  8
3  13  8
3  15  8
4  13  8
4  16  8
12  8  3

$$$$
