11578610
  -OEChem-04232412222D

 43 45  0     0  0  0  0  0  0999 V2000
    5.2423    4.4239    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.6254    4.0021    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    2.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981    1.3767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    2.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    2.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    3.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8334    3.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7844    2.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2492    1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9923    1.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.8861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.1130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315    2.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2452    3.1298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3781    0.4612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5820    1.5452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  2  0  0  0  0
  8 20  1  0  0  0  0
  8 29  1  0  0  0  0
  8 37  1  0  0  0  0
  9 22  1  0  0  0  0
  9 27  2  0  0  0  0
 10 26  3  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 26  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 28  2  0  0  0  0
 25 38  1  0  0  0  0
 27 28  1  0  0  0  0
 27 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 41  1  0  0  0  0
 29 42  1  0  0  0  0
 29 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11578610

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
672

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sAAEEAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHgJYAAABPArBniQ/8JLIEAC6Bzd3dACyhCk3ByQd2KG4ZviI4PrB3/HUpYhojgLIy+8ciECOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-bromo-2-(3-chloro-2-pyridyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-bromo-2-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-pyrazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-bromo-2-(3-chloropyridin-2-yl)-<I>N</I>-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-bromo-2-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-bromanyl-2-(3-chloranylpyridin-2-yl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-bromo-2-(3-chloro-2-pyridyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H14BrClN6O2/c1-10-6-11(9-22)7-12(18(28)23-2)16(10)25-19(29)14-8-15(20)26-27(14)17-13(21)4-3-5-24-17/h3-8H,1-2H3,(H,23,28)(H,25,29)

> <PUBCHEM_IUPAC_INCHIKEY>
DVBUIBGJRQBEDP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
472.00501

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14BrClN6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
473.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC(=C1NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)Br)C(=O)NC)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC(=C1NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)Br)C(=O)NC)C#N

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.00501

> <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>
11  12  8
11  13  8
12  15  8
13  17  8
14  21  8
15  18  8
17  18  8
21  23  8
22  24  8
24  25  8
25  28  8
27  28  8
6  14  8
6  7  8
7  23  8
9  22  8
9  27  8

$$$$