6884
 OpenBabel05082101102D

 16 16  0  0  0  0  0  0  0  0999 V2000
    5.4641    0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6884

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
119

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgIAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIAAAAACAaAkCIyBoAABACAACBCAAACCAAgJUAAiAAEC4gMJiOFMxqAMCAkwBEIqAeAQAAAACAAAACACAAAQAAAAQAQAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3,5-trichloro-2-methoxy-benzene

>  <PUBCHEM_IUPAC_CAS_NAME>
1,3,5-trichloro-2-methoxybenzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,3,5-trichloro-2-methoxybenzene

>  <PUBCHEM_IUPAC_NAME>
1,3,5-trichloro-2-methoxybenzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3,5-tris(chloranyl)-2-methoxy-benzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3,5-trichloro-2-methoxy-benzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
WCVOGSZTONGSQY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4

>  <PUBCHEM_EXACT_MASS>
209.940598

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H5Cl3O

>  <PUBCHEM_MOLECULAR_WEIGHT>
211.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1Cl)Cl)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1Cl)Cl)Cl

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
209.940598

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
5  6  8
5  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
