58004815
 OpenBabel05082101102D

 41 42  0  0  1  0  0  0  0  0999 V2000
    6.3301    0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -0.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -3.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -3.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    1.6565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467    2.4710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    3.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    3.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3815    2.4710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -3.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -2.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 13  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  6  0  0  0
  4  2  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  6  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  1  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
58004815

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
258

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAAAAAAAAAAAAAAGAAAAAAAAAAwAAAAAAAAAAAAAAAAHgAQAAAADSjBgAQCAALAAAAIAAEQEAAAAAAAAAAAAIEIAAAAABIAgAAEAAAAFgCAAAEQgMAOgAAAAAAAAACAAACAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1S,2S,5R)-2-isopropyl-5-methyl-cyclohexyl]cyclopropanecarboxamide

>  <PUBCHEM_IUPAC_CAS_NAME>
N-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]cyclopropanecarboxamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(1<I>S</I>,2<I>S</I>,5<I>R</I>)-5-methyl-2-propan-2-ylcyclohexyl]cyclopropanecarboxamide

>  <PUBCHEM_IUPAC_NAME>
N-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]cyclopropanecarboxamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(1S,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl]cyclopropanecarboxamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1S,2S,5R)-2-isopropyl-5-methyl-cyclohexyl]cyclopropanecarboxamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H25NO/c1-9(2)12-7-4-10(3)8-13(12)15-14(16)11-5-6-11/h9-13H,4-8H2,1-3H3,(H,15,16)/t10-,12+,13+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
MQNYSPJVIUCDEG-WXHSDQCUSA-N

>  <PUBCHEM_XLOGP3_AA>
3.5

>  <PUBCHEM_EXACT_MASS>
223.193614

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H25NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
223.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(C(C1)NC(=O)C2CC2)C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@H]([C@H](C1)NC(=O)C2CC2)C(C)C

>  <PUBCHEM_CACTVS_TPSA>
29.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
223.193614

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
4  2  5
3  9  5
7  14  6

$$$$
