9613210
  -OEChem-05112418502D

 43 46  0     0  0  0  0  0  0999 V2000
    8.5983   -0.8626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4643   -0.3626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.6474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.5861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8551   -0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2564    0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938   -1.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8770   -0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9255    1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3028   -2.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5802   -2.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1982   -3.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4757   -3.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2847   -3.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7481    0.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2705   -0.5303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0059   -1.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    2.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3863    0.9438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3404    1.8194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4648    1.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8692   -2.1927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0786   -1.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    3.8462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    2.9891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998   -3.8039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093   -3.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2199   -4.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  3 35  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  0  0  0  0
 17 22  2  0  0  0  0
 17 34  1  0  0  0  0
 19 24  1  0  0  0  0
 19 36  1  0  0  0  0
 20 25  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9613210

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
463

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB/AAAHAAYAAAADAjBHgQz0LbrkACiAzRjZACShC2hEqAdmSAwdJiIaOLA2dGUpAh4mALIyCcQAAAKAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methyleneamino]-1H-benzimidazol-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-(3,5-dimethyl-1-phenyl-4-pyrazolyl)methylideneamino]-1H-benzimidazol-2-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1<I>H</I>-benzimidazol-2-amine

> <PUBCHEM_IUPAC_NAME>
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-benzimidazol-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methylideneamino]-1H-benzimidazol-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1H-benzimidazol-2-yl-[(E)-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methyleneamino]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N6/c1-13-16(14(2)25(24-13)15-8-4-3-5-9-15)12-20-23-19-21-17-10-6-7-11-18(17)22-19/h3-12H,1-2H3,(H2,21,22,23)/b20-12+

> <PUBCHEM_IUPAC_INCHIKEY>
ZLHIBKOWMNNATL-UDWIEESQSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
330.15929460

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N6

> <PUBCHEM_MOLECULAR_WEIGHT>
330.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=NN1C2=CC=CC=C2)C)C=NNC3=NC4=CC=CC=C4N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=NN1C2=CC=CC=C2)C)/C=N/NC3=NC4=CC=CC=C4N3

> <PUBCHEM_CACTVS_TPSA>
70.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.15929460

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
1  2  8
1  7  8
10  16  8
10  17  8
14  15  8
14  19  8
15  20  8
16  21  8
17  22  8
19  24  8
2  9  8
20  25  8
21  23  8
22  23  8
24  25  8
3  14  8
3  18  8
5  15  8
5  18  8
7  8  8
8  9  8

$$$$