11958770
  -OEChem-05132404382D

 42 45  0     0  0  0  0  0  0999 V2000
    5.4641   -3.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -2.6865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -0.1265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655    0.0797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -1.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4975    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8547    1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2083    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1653    2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5190    2.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8082    3.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9796   -0.3818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2687    0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6017    1.6467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1700   -2.4187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1700   -1.3448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7720    2.3148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    3.1865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3975    3.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0008    4.4711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2188    4.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 23  1  0  0  0  0
 16 28  1  0  0  0  0
 17 24  2  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11958770

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
693

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAEABQAAAHgAYAAAADAiBmAAzwIJiAACoAydydACSBAEgAgAbiAAgZMgIICKA2ZGEIABgnACIyUcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(3E)-2-amino-3-[(4-methylphenyl)hydrazinylidene]-5-phenyl-7-pyrazolo[1,5-a]pyrimidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>E</I>)-2-amino-3-[(4-methylphenyl)hydrazinylidene]-5-phenylpyrazolo[1,5-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_NAME>
(3E)-2-amino-3-[(4-methylphenyl)hydrazinylidene]-5-phenylpyrazolo[1,5-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E)-2-azanyl-3-[(4-methylphenyl)hydrazinylidene]-5-phenyl-pyrazolo[1,5-a]pyrimidin-7-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16N6O/c1-12-7-9-14(10-8-12)22-23-17-18(20)24-25-16(26)11-15(21-19(17)25)13-5-3-2-4-6-13/h2-11,22H,1H3,(H2,20,24)/b23-17+

> <PUBCHEM_IUPAC_INCHIKEY>
NYVQPCXPOFZJPL-HAVVHWLPSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
344.13855916

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
344.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)NN=C2C(=NN3C2=NC(=CC3=O)C4=CC=CC=C4)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)N/N=C/2\C(=NN3C2=NC(=CC3=O)C4=CC=CC=C4)N

> <PUBCHEM_CACTVS_TPSA>
95.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.13855916

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10  13  8
12  13  8
14  16  8
14  17  8
15  19  8
15  20  8
16  23  8
17  24  8
18  21  8
18  22  8
19  21  8
2  12  8
2  8  8
20  22  8
23  25  8
24  25  8
3  10  8
3  8  8

$$$$