2998938
  -OEChem-04262420112D

 37 40  0     0  0  0  0  0  0999 V2000
    6.2619    1.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.2064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406   -0.3584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.5970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8497    2.2107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8497    0.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8007    0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8007    1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098   -1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6097    2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1879   -0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008   -2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8571   -1.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5699   -2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5480   -2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.7957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3023    0.5373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9342   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9742    1.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1113    2.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2453    2.9911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3795   -0.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943   -2.1815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4635   -1.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3783   -3.3854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9629   -3.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5 11  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2998938

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7gAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB/AAAHAAYAAAACAiBFgAz8LbJkACiASZiZACShC+hEqAdmSAwdJiIaOLA2dGUpAh4mALIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1H-benzimidazol-2-yl)-5-methyl-N-phenyl-pyrazol-3-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1H-benzimidazol-2-yl)-5-methyl-N-phenyl-3-pyrazolamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1<I>H</I>-benzimidazol-2-yl)-5-methyl-<I>N</I>-phenylpyrazol-3-amine

> <PUBCHEM_IUPAC_NAME>
2-(1H-benzimidazol-2-yl)-5-methyl-N-phenylpyrazol-3-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1H-benzimidazol-2-yl)-5-methyl-N-phenyl-pyrazol-3-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(1H-benzimidazol-2-yl)-5-methyl-pyrazol-3-yl]-phenyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15N5/c1-12-11-16(18-13-7-3-2-4-8-13)22(21-12)17-19-14-9-5-6-10-15(14)20-17/h2-11,18H,1H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
OPULBKSGWBRFAG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
289.13274550

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15N5

> <PUBCHEM_MOLECULAR_WEIGHT>
289.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN(C(=C1)NC2=CC=CC=C2)C3=NC4=CC=CC=C4N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN(C(=C1)NC2=CC=CC=C2)C3=NC4=CC=CC=C4N3

> <PUBCHEM_CACTVS_TPSA>
58.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.13274550

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  5  8
1  7  8
10  11  8
12  16  8
13  18  8
13  19  8
14  17  8
16  17  8
18  20  8
19  21  8
2  6  8
2  8  8
20  22  8
21  22  8
4  6  8
4  9  8
5  11  8
7  10  8
8  12  8
8  9  8
9  14  8

$$$$