24980542
  -OEChem-05052406012D

 48 51  0     0  0  0  0  0  0999 V2000
    2.0000   -4.4715    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.3456   -0.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    0.1217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546   -1.1654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366   -1.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    2.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8456   -2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    3.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8456   -2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    3.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    4.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7670    4.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4334   -2.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659   -0.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4993   -1.4704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079    1.9378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.8889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.5792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3125    2.2474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    3.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4080    4.8686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192    5.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9318   -3.2899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7978   -3.4271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9350   -2.5611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 35  1  0  0  0  0
  7 20  2  0  0  0  0
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  9 31  1  0  0  0  0
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 10 14  1  0  0  0  0
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 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
24980542

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
545

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAEAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB9AAAHgBcAAABrAzBngQyhJLYAACrA6VyVgCSBAAnogQ42KG+bPoKZrrA1fOUtYhmjhjYy9cciICOAAAAEAAAAAAAAAAgAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(3-bromophenyl)methyl]-2-[(3-methylisoxazol-5-yl)methyl]-5-phenyl-pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(3-bromophenyl)methyl]-2-[(3-methyl-5-isoxazolyl)methyl]-5-phenyl-3-pyrazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(3-bromophenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-phenylpyrazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(3-bromophenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-phenylpyrazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(3-bromophenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-phenyl-pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-bromobenzyl)-2-[(3-methylisoxazol-5-yl)methyl]-5-phenyl-pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19BrN4O2/c1-15-10-19(29-26-15)14-27-21(12-20(25-27)17-7-3-2-4-8-17)22(28)24-13-16-6-5-9-18(23)11-16/h2-12H,13-14H2,1H3,(H,24,28)

> <PUBCHEM_IUPAC_INCHIKEY>
VSOVIZYOTNJSRJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
450.06914

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19BrN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
451.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NOC(=C1)CN2C(=CC(=N2)C3=CC=CC=C3)C(=O)NCC4=CC(=CC=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NOC(=C1)CN2C(=CC(=N2)C3=CC=CC=C3)C(=O)NCC4=CC(=CC=C4)Br

> <PUBCHEM_CACTVS_TPSA>
73

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.06914

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  11  8
12  17  8
14  18  8
14  19  8
16  21  8
16  22  8
17  20  8
18  23  8
19  24  8
2  12  8
2  7  8
21  27  8
22  28  8
23  25  8
24  25  8
27  29  8
28  29  8
4  5  8
4  8  8
5  10  8
7  20  8
8  11  8

$$$$