20868353
  -OEChem-05122406242D

 29 30  0     0  0  0  0  0  0999 V2000
    3.3749    1.3548    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    1.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    2.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -3.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -2.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488    3.7884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    3.9255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456    3.0595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20868353

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
316

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgIUCAAADA6BniAyxpLQAgCpA6VyUgKCAAAlJkAomCH3b9pKJjrSlbOEcYhm1BnY3UecwAAOIAAAQAAAEABAAACAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chloro-N-(2-hydroxy-5-methyl-phenyl)-3-methyl-isoxazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-chloro-N-(2-hydroxy-5-methylphenyl)-3-methyl-5-isoxazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-chloro-<I>N</I>-(2-hydroxy-5-methylphenyl)-3-methyl-1,2-oxazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-chloro-N-(2-hydroxy-5-methylphenyl)-3-methyl-1,2-oxazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-3-methyl-N-(5-methyl-2-oxidanyl-phenyl)-1,2-oxazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chloro-N-(2-hydroxy-5-methyl-phenyl)-3-methyl-isoxazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H11ClN2O3/c1-6-3-4-9(16)8(5-6)14-12(17)11-10(13)7(2)15-18-11/h3-5,16H,1-2H3,(H,14,17)

> <PUBCHEM_IUPAC_INCHIKEY>
NCFBEWUPTSGHKG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
266.0458199

> <PUBCHEM_MOLECULAR_FORMULA>
C12H11ClN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
266.68

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)O)NC(=O)C2=C(C(=NO2)C)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)O)NC(=O)C2=C(C(=NO2)C)Cl

> <PUBCHEM_CACTVS_TPSA>
75.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.0458199

> <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>
10  14  8
11  15  8
12  14  8
15  16  8
2  11  8
2  6  8
6  16  8
7  10  8
7  9  8
8  12  8
8  9  8

$$$$