9624156
  -OEChem-05062402572D

 52 55  0     1  0  0  0  0  0999 V2000
    8.2603   -3.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622    1.9648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    2.5526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -2.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -3.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -6.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    2.5526    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1622    3.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622    3.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    2.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622    0.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    4.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962    0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445    4.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3432    5.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    2.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3323    5.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310    6.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9255    5.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3942   -4.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3942   -5.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2603   -5.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562    1.9402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270    4.1202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557    3.6325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    0.8505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    3.5191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652    0.7748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    0.7748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9967    3.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7266    5.2910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    0.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    3.0185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -0.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -0.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.4339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9489    4.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6788    6.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2900    6.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252   -2.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913   -3.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7837   -4.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1822   -5.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4 28  2  0  0  0  0
  5 29  1  0  0  0  0
  5 50  1  0  0  0  0
  6 31  3  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 35  1  0  0  0  0
 14 20  2  0  0  0  0
 14 36  1  0  0  0  0
 15 21  1  0  0  0  0
 15 37  1  0  0  0  0
 16 22  2  0  0  0  0
 16 38  1  0  0  0  0
 17 25  1  0  0  0  0
 17 39  1  0  0  0  0
 18 26  2  0  0  0  0
 18 40  1  0  0  0  0
 19 23  2  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9624156

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
703

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAAABUAAAHgAYAAAADCjBmAQwwIJiAAC4BzVzUACSBAAhAgAaiAE4ZJgIoKLAkZGEIAhgmADIyAcQgMAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-cyano-N-[(E)-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methyleneamino]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-cyano-N-[(E)-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-cyano-<I>N</I>-[(<I>E</I>)-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]acetamide

> <PUBCHEM_IUPAC_NAME>
2-cyano-N-[(E)-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-cyano-N-[(E)-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyano-N-[(E)-[4-(3,5-diphenyl-2-pyrazolin-1-yl)benzylidene]amino]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H21N5O/c26-16-15-25(31)28-27-18-19-11-13-22(14-12-19)30-24(21-9-5-2-6-10-21)17-23(29-30)20-7-3-1-4-8-20/h1-14,18,24H,15,17H2,(H,28,31)/b27-18+

> <PUBCHEM_IUPAC_INCHIKEY>
ZQIITAJPTKTJID-OVVQPSECSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
407.17461031

> <PUBCHEM_MOLECULAR_FORMULA>
C25H21N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
407.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(N(N=C1C2=CC=CC=C2)C3=CC=C(C=C3)C=NNC(=O)CC#N)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(N(N=C1C2=CC=CC=C2)C3=CC=C(C=C3)/C=N/NC(=O)CC#N)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
80.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.17461031

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  13  8
10  14  8
11  15  8
11  16  8
12  17  8
12  18  8
13  19  8
14  20  8
15  21  8
16  22  8
17  25  8
18  26  8
19  23  8
20  23  8
21  24  8
22  24  8
25  27  8
26  27  8
7  10  3

$$$$