16779
  -OEChem-05082406382D

 28 29  0     0  0  0  0  0  0999 V2000
    6.0010   -1.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16779

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
415

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByMAAHAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgIQCAAADA6BmCAwxoLAAgCIAiVSUACCAAAlJ0AAikEFb8gKJjbTl5OEcUhm9BHY3QeYyCCOACAQIQKJGAQAQCBCBRIwCAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,5-trichloro-N-(3,5-dichloro-2-hydroxy-phenyl)-6-hydroxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2,3,5-trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3,5-trichloro-<I>N</I>-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzamide

> <PUBCHEM_IUPAC_NAME>
2,3,5-trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3,5-bis(chloranyl)-2-oxidanyl-phenyl]-2,3,5-tris(chloranyl)-6-oxidanyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,5-trichloro-N-(3,5-dichloro-2-hydroxy-phenyl)-6-hydroxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H6Cl5NO3/c14-4-1-6(16)11(20)8(2-4)19-13(22)9-10(18)5(15)3-7(17)12(9)21/h1-3,20-21H,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
JYWIYHUXVMAGLG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
400.876081

> <PUBCHEM_MOLECULAR_FORMULA>
C13H6Cl5NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
401.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C(=C1NC(=O)C2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1NC(=O)C2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.879032

> <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>
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  13  8
10  14  8
11  15  8
11  16  8
13  17  8
14  18  8
15  20  8
16  21  8
17  19  8
18  19  8
20  22  8
21  22  8

$$$$