5308958
  -OEChem-05092406302D

 38 40  0     0  0  0  0  0  0999 V2000
    9.2188    3.0788    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2576    0.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563    2.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    0.0144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    0.6530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2357    0.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4267    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3403    1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2063    2.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.5038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.1865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419    1.8306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9329    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.6158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    0.0867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5163    1.6570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7432    2.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8963    2.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  6 35  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5308958

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sAAEAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAAAB8AAAHgIcAAAADA7BniQ/tJLYAACrA7d3dgKSBAI1pkA92CH8b9rKJrrA3fOEtYh2nRrYzUccgIAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chloro-3-methyl-N-[1-(o-tolylmethyl)pyrazol-3-yl]isoxazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-chloro-3-methyl-N-[1-[(2-methylphenyl)methyl]-3-pyrazolyl]-5-isoxazolecarboxamide

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

> <PUBCHEM_IUPAC_NAME>
4-chloro-3-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-3-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chloro-3-methyl-N-[1-(2-methylbenzyl)pyrazol-3-yl]isoxazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15ClN4O2/c1-10-5-3-4-6-12(10)9-21-8-7-13(19-21)18-16(22)15-14(17)11(2)20-23-15/h3-8H,9H2,1-2H3,(H,18,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
JDDJBKIHHWLXBB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
330.0883534

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
330.77

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1CN2C=CC(=N2)NC(=O)C3=C(C(=NO3)C)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1CN2C=CC(=N2)NC(=O)C3=C(C(=NO3)C)Cl

> <PUBCHEM_CACTVS_TPSA>
73

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.0883534

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  15  8
11  17  8
12  14  8
13  14  8
15  18  8
17  18  8
2  20  8
2  7  8
20  21  8
21  22  8
4  12  8
4  5  8
5  13  8
7  22  8
9  10  8
9  11  8

$$$$