566661
  -OEChem-06192423152D

 18 18  0     0  0  0  0  0  0999 V2000
    2.0000   -2.1672    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    0.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -1.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270   -0.1807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6270    1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270    1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147    2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625    1.8598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.5130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7163    1.8028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792    2.6688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132    2.5316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -0.5751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
566661

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
154

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjMAAEAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgIUAAAACAeBkkAztJLQAACpAKNycgCAAAAlIgAhGCE2bFrAJAhAiYBEAIhCFQrAQEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-(5-methylisoxazol-3-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-(5-methyl-3-isoxazolyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-(5-methyl-1,2-oxazol-3-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-(5-methyl-1,2-oxazol-3-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-(5-methyl-1,2-oxazol-3-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-(5-methylisoxazol-3-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H7ClN2O2/c1-4-2-5(9-11-4)8-6(10)3-7/h2H,3H2,1H3,(H,8,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
DXJICGSIRAJIDN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
174.0196052

> <PUBCHEM_MOLECULAR_FORMULA>
C6H7ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
174.58

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NO1)NC(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NO1)NC(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
55.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.0196052

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2  5  8
2  7  8
5  6  8
6  8  8
7  8  8

$$$$
