42601127
  -OEChem-04262413452D

 51 54  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
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    7.5366   -1.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9535    2.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9480    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4279   -2.8210    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
    6.7725    4.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4927   -3.4376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0445   -2.7562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3631   -2.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9714    3.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  2  7  1  0  0  0  0
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  4  9  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
42601127

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAEAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB9AAAHgBcAAABrAzBngQyhJLYAACrA6VyVgCSBAAnogQ42KG+bPoKZrrA1fOUtYhmjhjYy9eciICOAAAAEAAAAAAAAAAgAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21BrN4O2/c1-2-19-12-20(30-27-19)15-28-22(13-21(26-28)17-8-4-3-5-9-17)23(29)25-14-16-7-6-10-18(24)11-16/h3-13H,2,14-15H2,1H3,(H,25,29)

> <PUBCHEM_IUPAC_INCHIKEY>
LTYZBYSGJAJZMU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
464.08479

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21BrN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
465.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=NOC(=C1)CN2C(=CC(=N2)C3=CC=CC=C3)C(=O)NCC4=CC(=CC=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=NOC(=C1)CN2C(=CC(=N2)C3=CC=CC=C3)C(=O)NCC4=CC(=CC=C4)Br

> <PUBCHEM_CACTVS_TPSA>
73

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.08479

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  15  8
14  20  8
14  21  8
15  16  8
19  23  8
19  24  8
2  12  8
2  7  8
20  25  8
21  26  8
23  28  8
24  29  8
25  27  8
26  27  8
28  30  8
29  30  8
4  5  8
4  9  8
5  10  8
7  16  8
9  11  8

$$$$