11948768
  -OEChem-04262404402D

 39 42  0     0  0  0  0  0  0999 V2000
    9.0101   -3.8818    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.3818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    2.6865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889    0.1265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619    1.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7674   -0.0797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0781   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103   -1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673   -2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7209   -2.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6994   -2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    2.9863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    2.2965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    1.4670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.7773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    3.3862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    3.3955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    0.3773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3719    2.4187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3719    1.3448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1815    0.3818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4707   -0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8036   -1.6467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9740   -2.3148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3069   -3.1865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  2  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 17  2  0  0  0  0
  7 18  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 19  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11948768

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
687

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oAAEAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAECBAAAAHgIYAAAADAqBkCAxwIJiAACoAydydACSBAEgBwAbiAEgZsgIIDKB25GEIABgnACIyUcYiACAAABAAAAAAAAAAIAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3E)-2-amino-3-[(4-chlorophenyl)hydrazono]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3E)-2-amino-3-[(4-chlorophenyl)hydrazinylidene]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>E</I>)-2-amino-3-[(4-chlorophenyl)hydrazinylidene]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-one

> <PUBCHEM_IUPAC_NAME>
(3E)-2-amino-3-[(4-chlorophenyl)hydrazinylidene]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E)-2-azanyl-3-[(4-chlorophenyl)hydrazinylidene]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3E)-2-amino-3-[(4-chlorophenyl)hydrazono]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15ClN6O/c17-9-5-7-10(8-6-9)20-21-13-14(18)22-23-15(13)19-12-4-2-1-3-11(12)16(23)24/h5-8,20H,1-4H2,(H2,18,22)/b21-13+

> <PUBCHEM_IUPAC_INCHIKEY>
AFKMZIAZMGITQZ-FYJGNVAPSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
342.0995868

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15ClN6O

> <PUBCHEM_MOLECULAR_WEIGHT>
342.78

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2=C(C1)C(=O)N3C(=N2)C(=NNC4=CC=C(C=C4)Cl)C(=N3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2=C(C1)C(=O)N3C(=N2)/C(=N/NC4=CC=C(C=C4)Cl)/C(=N3)N

> <PUBCHEM_CACTVS_TPSA>
95.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.0995868

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
13  14  8
13  15  8
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
3  15  8
3  16  8
4  14  8
4  16  8

$$$$