3016598
 OpenBabel05082101102D

 39 38  0  0  0  0  0  0  0  0999 V2000
    4.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070   -1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070   -0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  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 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3016598

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
177

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADwDBgAQCAALAAAAIAAEQEAAAAAAAAAAAAIEIAAAAABIAgAAEAAAAFgCAAAAAAAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N,2-diethyl-2-isopropyl-3-methyl-butanamide

>  <PUBCHEM_IUPAC_CAS_NAME>
N,2-diethyl-3-methyl-2-propan-2-ylbutanamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,2-diethyl-3-methyl-2-propan-2-ylbutanamide

>  <PUBCHEM_IUPAC_NAME>
N,2-diethyl-3-methyl-2-propan-2-ylbutanamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,2-diethyl-3-methyl-2-propan-2-yl-butanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N,2-diethyl-2-isopropyl-3-methyl-butyramide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H25NO/c1-7-12(9(3)4,10(5)6)11(14)13-8-2/h9-10H,7-8H2,1-6H3,(H,13,14)

>  <PUBCHEM_IUPAC_INCHIKEY>
PCOMMNVANAQDMV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
199.193614

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H25NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
199.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C(C)C)(C(C)C)C(=O)NCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C(C)C)(C(C)C)C(=O)NCC

>  <PUBCHEM_CACTVS_TPSA>
29.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
199.193614

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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

$$$$
