42958532
  -OEChem-06192423202D

 26 26  0     1  0  0  0  0  0999 V2000
    2.0000    2.1925    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9801   -1.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499    1.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6629   -1.5725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644    0.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5394   -0.1637    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1629    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7864   -0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5638   -1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697    1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3008    1.2226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043    0.8872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346    0.4215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7215    0.8872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249    1.2226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3450   -0.4327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1729    0.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7018   -1.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1838   -1.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6629   -2.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427   -0.3957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    1.1598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    0.6177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42958532

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
208

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAABYAAAAAAAAAAHgIQAAAACCvBgEQAAALAAAAIAAEQEAAAAAAAAAAAAIGIAABAQBIAgCBUAAAAFgCAAAEYCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-(2-oxoazepan-3-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-(2-oxo-3-azepanyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-(2-oxoazepan-3-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-(2-oxoazepan-3-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-(2-oxidanylideneazepan-3-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-(2-ketoazepan-3-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H13ClN2O2/c9-5-7(12)11-6-3-1-2-4-10-8(6)13/h6H,1-5H2,(H,10,13)(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
BNYSTUVPISFYQV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
204.0665554

> <PUBCHEM_MOLECULAR_FORMULA>
C8H13ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
204.65

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCNC(=O)C(C1)NC(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCNC(=O)C(C1)NC(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
58.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.0665554

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
7  5  3

$$$$
