54592469
  -OEChem-06192423232D

 28 28  0     0  0  0  0  0  0999 V2000
    5.8660   -2.1651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    2.1651    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
    5.3660   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265   -1.0319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120   -1.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120    0.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    0.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    0.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030    1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486   -1.0870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584   -0.6885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54592469

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
166

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAEAAAAAAAAAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAHgIAAAAADSvBgEQCAAMAAAAIAAEQEAAAAAAAAAAAAAAIAABAAAAAAABEAAAABgCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-cyclopropyl-N-isobutyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-cyclopropyl-N-(2-methylpropyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-cyclopropyl-<I>N</I>-(2-methylpropyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-cyclopropyl-N-(2-methylpropyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-cyclopropyl-N-(2-methylpropyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-cyclopropyl-N-isobutyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H16ClNO/c1-7(2)6-11(8-3-4-8)9(12)5-10/h7-8H,3-6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OMTVSBIQZKYGHC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
189.0920418

> <PUBCHEM_MOLECULAR_FORMULA>
C9H16ClNO

> <PUBCHEM_MOLECULAR_WEIGHT>
189.68

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CN(C1CC1)C(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CN(C1CC1)C(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
20.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
189.0920418

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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

$$$$
