169132
  -OEChem-05062403512D

 34 34  0     1  0  0  0  0  0999 V2000
    5.5981   -3.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    3.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.7010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.7990    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3660    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.7836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    0.7836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -1.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737    2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834    1.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    2.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    1.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -1.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -1.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 10  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
169132

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
352

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAHgAAAAAADijBAAQCAAIAAAAoAAAAFAAAAAAAAAAAAAAAAAAAAAIAgAAAAAAAAAAAAAEQgEAPAAAAAAAAAAAAAASAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane

> <PUBCHEM_IUPAC_CAS_NAME>
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

> <PUBCHEM_IUPAC_NAME>
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
NIMLQBUJDJZYEJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
222.136827821

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
222.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C

> <PUBCHEM_CACTVS_TPSA>
58.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.136827821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10  3  3
5  12  3

$$$$