11958755
  -OEChem-05102407332D

 43 46  0     0  0  0  0  0  0999 V2000
    5.4641   -3.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1439    2.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -2.4175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    0.1425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655    0.3487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -1.6127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -1.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762    1.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8547    1.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2083    2.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1653    2.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5190    2.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4975    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    3.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9796   -0.1127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1700   -2.1497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1700   -1.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2687    1.0440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6017    1.9157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    3.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901    3.7896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0438    3.4201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6471    4.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    3.8054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 18  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  1  0  0  0  0
 21 36  1  0  0  0  0
 22 25  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11958755

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
720

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAEABQAAAHgAYAAAADAyBmAIzxoJiBACoAydydACSDAEgIgAbiAAmbMgMJiKE+ZuEMCBm3BmI6UeQ0AEOAAAAAgAAAAAAAAAEAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3E)-2-amino-3-[(3-methoxyphenyl)hydrazono]-5-phenyl-pyrazolo[1,5-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3E)-2-amino-3-[(3-methoxyphenyl)hydrazinylidene]-5-phenyl-7-pyrazolo[1,5-a]pyrimidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>E</I>)-2-amino-3-[(3-methoxyphenyl)hydrazinylidene]-5-phenylpyrazolo[1,5-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_NAME>
(3E)-2-amino-3-[(3-methoxyphenyl)hydrazinylidene]-5-phenylpyrazolo[1,5-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E)-2-azanyl-3-[(3-methoxyphenyl)hydrazinylidene]-5-phenyl-pyrazolo[1,5-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3E)-2-amino-3-[(3-methoxyphenyl)hydrazono]-5-phenyl-pyrazolo[1,5-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16N6O2/c1-27-14-9-5-8-13(10-14)22-23-17-18(20)24-25-16(26)11-15(21-19(17)25)12-6-3-2-4-7-12/h2-11,22H,1H3,(H2,20,24)/b23-17+

> <PUBCHEM_IUPAC_INCHIKEY>
KBKZKGBBUGWBJI-HAVVHWLPSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
360.13347377

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
360.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)NN=C2C(=NN3C2=NC(=CC3=O)C4=CC=CC=C4)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)N/N=C/2\C(=NN3C2=NC(=CC3=O)C4=CC=CC=C4)N

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.13347377

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
11  15  8
13  15  8
14  16  8
14  17  8
16  19  8
17  20  8
18  21  8
18  22  8
19  23  8
20  23  8
21  24  8
22  25  8
24  26  8
25  26  8
3  13  8
3  9  8
4  11  8
4  9  8

$$$$