795856
  -OEChem-06202408562D

 37 38  0     0  0  0  0  0  0999 V2000
    2.0000   -1.0953    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    1.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    1.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292    0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2311    0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9681    3.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2715    2.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3887    2.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922    3.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201    2.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    1.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0122    1.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8402    2.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    0.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912    0.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3691    0.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8511    0.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.1204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.1204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 17  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 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
795856

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
265

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAABYAAAAABAAAAHgIQAAAACAvBkEQwwIPAAACIACVSUACCAAAhAgAIiAAIdIhIYCLAkZHUIAhglADIyAcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(azepan-1-yl)phenyl]-2-chloro-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(1-azepanyl)phenyl]-2-chloroacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(azepan-1-yl)phenyl]-2-chloroacetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(azepan-1-yl)phenyl]-2-chloroacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(azepan-1-yl)phenyl]-2-chloranyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(azepan-1-yl)phenyl]-2-chloro-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H19ClN2O/c15-11-14(18)16-12-7-3-4-8-13(12)17-9-5-1-2-6-10-17/h3-4,7-8H,1-2,5-6,9-11H2,(H,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
HAGDLBIXXCCOEH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
266.1185909

> <PUBCHEM_MOLECULAR_FORMULA>
C14H19ClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
266.76

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCN(CC1)C2=CC=CC=C2NC(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCN(CC1)C2=CC=CC=C2NC(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
32.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.1185909

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  12  8
11  13  8
12  14  8
13  15  8
14  16  8
15  16  8

$$$$
