15546
 OpenBabel05082101102D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.0000    1.8450    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15546

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
332

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAEAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgIYAAAACArBkAQwwIJAAACoADVzUACSBAAhAgAaiAAAZNhIICLAkZHEIAhgnADIyUcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-amino-4-chloro-2-phenyl-pyridazin-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5-amino-4-chloro-2-phenyl-3-pyridazinone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-amino-4-chloro-2-phenylpyridazin-3-one

>  <PUBCHEM_IUPAC_NAME>
5-amino-4-chloro-2-phenylpyridazin-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-azanyl-4-chloranyl-2-phenyl-pyridazin-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-amino-4-chloro-2-phenyl-pyridazin-3-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2

>  <PUBCHEM_IUPAC_INCHIKEY>
WYKYKTKDBLFHCY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.8

>  <PUBCHEM_EXACT_MASS>
221.03559

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H8ClN3O

>  <PUBCHEM_MOLECULAR_WEIGHT>
221.64

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl

>  <PUBCHEM_CACTVS_TPSA>
58.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
221.03559

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <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  11  8
11  12  8
13  15  8
14  15  8
3  4  8
3  7  8
4  12  8
6  8  8
6  9  8
7  10  8
8  13  8
9  14  8

$$$$
