6858523
  -OEChem-04192416352D

 31 31  0     0  0  0  0  0  0999 V2000
    5.1350    3.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.6270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991    2.2610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991    3.9930    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -1.2654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -1.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.3170    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
    2.0000   -0.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 30  1  0  0  0  0
  6 22  1  0  0  0  0
  6 31  1  0  0  0  0
  7 21  2  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 21  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6858523

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
458

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOYAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHwIYCAAADArBmjQ9uJJqEgCoAzL3bASShCkxBSAU2CE4RpiIIPLBk5HEYAhkiALIyCaYJgAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]hydrazono]pentanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]pentanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>)-2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinylidene]pentanedioic acid

> <PUBCHEM_IUPAC_NAME>
(2Z)-2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinylidene]pentanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z)-2-[[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]hydrazinylidene]pentanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]hydrazono]glutaric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H9ClF3N3O4/c12-6-3-5(11(13,14)15)4-16-9(6)18-17-7(10(21)22)1-2-8(19)20/h3-4H,1-2H2,(H,16,18)(H,19,20)(H,21,22)/b17-7-

> <PUBCHEM_IUPAC_INCHIKEY>
CWMOLBNXRMPNTF-IDUWFGFVSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
339.0233680

> <PUBCHEM_MOLECULAR_FORMULA>
C11H9ClF3N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
339.65

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=NC(=C1Cl)NN=C(CCC(=O)O)C(=O)O)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=NC(=C1Cl)N/N=C(/CCC(=O)O)\C(=O)O)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.0233680

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  16  8
11  19  8
15  17  8
15  19  8
16  18  8
17  18  8

$$$$