16226899
  -OEChem-06192423182D

 28 28  0     0  0  0  0  0  0999 V2000
    3.8637   -2.5277    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0812   -0.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    0.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    2.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    2.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898   -0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -1.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    3.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    2.8377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.3575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    1.6601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440    2.8377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    3.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    0.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    1.6601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    2.3575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -0.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -0.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    0.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    0.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622   -1.1467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581   -1.9369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16226899

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
142

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAWAAAAAAAAHgIAAAAACAPBgEQAAAMAAAAIAAEQEAAAAAAAAAAAAAAIAABAAAIAgABEAAAABgCAAAEQgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(azocan-1-yl)-2-chloro-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1-azocanyl)-2-chloroethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(azocan-1-yl)-2-chloroethanone

> <PUBCHEM_IUPAC_NAME>
1-(azocan-1-yl)-2-chloroethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(azocan-1-yl)-2-chloranyl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(azocan-1-yl)-2-chloro-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H16ClNO/c10-8-9(12)11-6-4-2-1-3-5-7-11/h1-8H2

> <PUBCHEM_IUPAC_INCHIKEY>
UGZHOJOCNQDXKG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
189.0920418

> <PUBCHEM_MOLECULAR_FORMULA>
C9H16ClNO

> <PUBCHEM_MOLECULAR_WEIGHT>
189.68

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCN(CCC1)C(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCN(CCC1)C(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
20.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
189.0920418

> <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

$$$$
