9661
  -OEChem-05132423022D

 28 28  0     0  0  0  0  0  0999 V2000
    5.6200    0.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200   -0.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    1.5976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540   -0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860   -0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540   -1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860   -1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419   -0.0519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434   -0.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -0.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1981   -0.0519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434   -1.5268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419   -2.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1981   -2.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -1.5268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215   -2.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5185   -2.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2026    0.9436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123    1.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7400    1.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    2.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  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 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  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
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  3  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9661

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
233

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAHgAQAAAADESAgAAACABABABIGAAAGAgAAAAAAAAAAAAAAAEAAAIAAAAIAAAEAAAAAAGAwIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1-prop-2-ynylcyclohexyl) carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
carbamic acid (1-prop-2-ynylcyclohexyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1-prop-2-ynylcyclohexyl) carbamate

> <PUBCHEM_IUPAC_NAME>
(1-prop-2-ynylcyclohexyl) carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1-prop-2-ynylcyclohexyl) carbamate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15NO2/c1-2-6-10(13-9(11)12)7-4-3-5-8-10/h1H,3-8H2,(H2,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
MIRHIEAGDGUXKL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
181.110278721

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
181.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCC1(CCCCC1)OC(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCC1(CCCCC1)OC(=O)N

> <PUBCHEM_CACTVS_TPSA>
52.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
181.110278721

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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

$$$$