21901960
  -OEChem-04242419402D

 27 28  0     0  0  0  0  0  0999 V2000
    5.0000    2.7320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.3397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -0.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -0.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -1.3397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -2.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -2.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -2.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21901960

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
256

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAEAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAHgIAAAAADgKhmCIwAIAABACQBiBCAAACAAAgBQAIiAAAAogIoCKBExCCIAAkgAAIiA+AwOAPhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(4-chlorophenyl)tetrahydropyran-4-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-chlorophenyl)-4-oxanecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(4-chlorophenyl)oxane-4-carbonitrile

> <PUBCHEM_IUPAC_NAME>
4-(4-chlorophenyl)oxane-4-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4-chlorophenyl)oxane-4-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(4-chlorophenyl)tetrahydropyran-4-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12ClNO/c13-11-3-1-10(2-4-11)12(9-14)5-7-15-8-6-12/h1-4H,5-8H2

> <PUBCHEM_IUPAC_INCHIKEY>
MZHCOVGTFPCSQD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
221.0607417

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12ClNO

> <PUBCHEM_MOLECULAR_WEIGHT>
221.68

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCC1(C#N)C2=CC=C(C=C2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCC1(C#N)C2=CC=C(C=C2)Cl

> <PUBCHEM_CACTVS_TPSA>
33

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
221.0607417

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  14  8
13  15  8
14  15  8
9  11  8
9  12  8

$$$$