50987774
  -OEChem-06192423212D

 24 24  0     0  0  0  0  0  0999 V2000
    5.4921    2.7694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -2.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -2.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -1.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    0.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -0.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -2.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -2.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -1.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -0.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042    1.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    1.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50987774

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
189

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAEAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgIUAAAADA/BnkQChJLQAACpA4VwUgCAAAAkIAAgGKE8TFpAJhoAwJJEEYhmFhiISUIAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-[(3,5-dimethylisoxazol-4-yl)methyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-[(3,5-dimethyl-4-isoxazolyl)methyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-[(3,5-dimethylisoxazol-4-yl)methyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H11ClN2O2/c1-5-7(6(2)13-11-5)4-10-8(12)3-9/h3-4H2,1-2H3,(H,10,12)

> <PUBCHEM_IUPAC_INCHIKEY>
ZRUXRCFTNFGGKB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
202.0509053

> <PUBCHEM_MOLECULAR_FORMULA>
C8H11ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
202.64

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=NO1)C)CNC(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=NO1)C)CNC(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
55.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
202.0509053

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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  8  8
5  9  8
6  8  8
6  9  8

$$$$
