12015994
  -OEChem-04262418022D

 27 26  0     1  0  0  0  0  0999 V2000
    3.4030    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  1  0  0  0
  3 11  1  0  0  0  0
  4  6  1  6  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12015994

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
112

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADQCBgAACAABAAAAIAAEQEAAAAAAAAAAAAAEAAAAAABIAgAAAAAAAEAAAAAEYAAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S)-2-ethyl-3-methyl-pentanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S)-2-ethyl-3-methylpentanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>)-2-ethyl-3-methylpentanamide

> <PUBCHEM_IUPAC_NAME>
(2S,3S)-2-ethyl-3-methylpentanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S)-2-ethyl-3-methyl-pentanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S)-2-ethyl-3-methyl-valeramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H17NO/c1-4-6(3)7(5-2)8(9)10/h6-7H,4-5H2,1-3H3,(H2,9,10)/t6-,7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QRCJOCOSPZMDJY-BQBZGAKWSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
143.131014166

> <PUBCHEM_MOLECULAR_FORMULA>
C8H17NO

> <PUBCHEM_MOLECULAR_WEIGHT>
143.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(CC)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)[C@H](CC)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
43.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
143.131014166

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3  7  5
4  6  6

$$$$