3284
 OpenBabel05082101102D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.8100    0.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -0.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    1.5976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319   -0.0519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -0.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866   -0.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881   -0.0519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -1.5268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319   -2.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881   -2.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866   -1.5268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -2.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085   -2.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300    1.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  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
 10 12  3  0  0  0  0
 12 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3284

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
220

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAHgAQAAAADESAgAAACABABABIGAAAGAgAAAAAAAAAAAAAAAEAAAIAAAAIAAAEAAAAAAGAwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1-ethynylcyclohexyl) carbamate

>  <PUBCHEM_IUPAC_CAS_NAME>
carbamic acid (1-ethynylcyclohexyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1-ethynylcyclohexyl) carbamate

>  <PUBCHEM_IUPAC_NAME>
(1-ethynylcyclohexyl) carbamate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1-ethynylcyclohexyl) carbamate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbamic acid (1-ethynylcyclohexyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)

>  <PUBCHEM_IUPAC_INCHIKEY>
GXRZIMHKGDIBEW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.3

>  <PUBCHEM_EXACT_MASS>
167.094629

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H13NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
167.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C#CC1(CCCCC1)OC(=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C#CC1(CCCCC1)OC(=O)N

>  <PUBCHEM_CACTVS_TPSA>
52.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
167.094629

>  <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

$$$$
