33775
 OpenBabel05082101102D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.8660    2.1830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.9510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 18  2  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
33775

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
461

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIYAEAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHwIYAAAADArBmBQywILAAACoAjVzUACSBAAhAgAaiIAIZNhIICLAkZHEIAhgnADIyUcQgAAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]-3-pyridazinone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

>  <PUBCHEM_IUPAC_NAME>
4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NVGOPFQZYCNLDU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.3

>  <PUBCHEM_EXACT_MASS>
303.038624

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H9ClF3N3O

>  <PUBCHEM_MOLECULAR_WEIGHT>
303.67

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=C(C(=O)N(N=C1)C2=CC=CC(=C2)C(F)(F)F)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1=C(C(=O)N(N=C1)C2=CC=CC(=C2)C(F)(F)F)Cl

>  <PUBCHEM_CACTVS_TPSA>
44.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.038624

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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  15  8
12  17  8
13  16  8
14  16  8
14  18  8
15  17  8
6  13  8
6  7  8
7  18  8
9  10  8
9  12  8

$$$$
