65300
 OpenBabel05082101102D

 33 32  0  0  0  0  0  0  0  0999 V2000
    4.5981    1.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -1.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.6721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -0.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    0.9209    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 12  1  0  0  0  0
  2 30  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 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  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
M  END
>  <PUBCHEM_COMPOUND_CID>
65300

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
153

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADwCBgAQCAALAAAAIAAEQEAAAAAAAAAAAAIEIAAAAABIAgAAEAAAAAgAAAAAAAAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isopropyl-N,2,3-trimethyl-butanamide

>  <PUBCHEM_IUPAC_CAS_NAME>
N,2,3-trimethyl-2-propan-2-ylbutanamide

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

>  <PUBCHEM_IUPAC_NAME>
N,2,3-trimethyl-2-propan-2-ylbutanamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,2,3-trimethyl-2-propan-2-yl-butanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isopropyl-N,2,3-trimethyl-butyramide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H21NO/c1-7(2)10(5,8(3)4)9(12)11-6/h7-8H,1-6H3,(H,11,12)

>  <PUBCHEM_IUPAC_INCHIKEY>
RWAXQWRDVUOOGG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.5

>  <PUBCHEM_EXACT_MASS>
171.162314

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H21NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
171.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C)(C(C)C)C(=O)NC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(C)(C(C)C)C(=O)NC

>  <PUBCHEM_CACTVS_TPSA>
29.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
171.162314

>  <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

$$$$
