3561
  -OEChem-04192416032D

 18 18  0     0  0  0  0  0  0999 V2000
    4.5981    3.7500    0.0000 I   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
    5.4641   -2.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    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
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -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
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    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
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3561

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
247

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwIAAGAgAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIgAAAACAaikCIwBoAABADAECBCAAACCAAgJUAAikAGC4gMJiOFMhqCOCCkwBEIqAeAQAAAACAQAQCACAQAQCACAQAQCAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene

> <PUBCHEM_IUPAC_NAME>
1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,4-tris(chloranyl)-5-(3-iodanylprop-2-ynoxy)benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2

> <PUBCHEM_IUPAC_INCHIKEY>
CTETYYAZBPJBHE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.6

> <PUBCHEM_EXACT_MASS>
359.83725

> <PUBCHEM_MOLECULAR_FORMULA>
C9H4Cl3IO

> <PUBCHEM_MOLECULAR_WEIGHT>
361.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C(=CC(=C1Cl)Cl)Cl)OCC#CI

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C(=CC(=C1Cl)Cl)Cl)OCC#CI

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.83725

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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
6  7  8
6  8  8
7  10  8
8  9  8
9  11  8

$$$$