3037
  -OEChem-05112423522D

 27 28  0     0  0  0  0  0  0999 V2000
    6.0010   -2.8100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1900    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3037

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
226

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAGAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgIACAAADAaAmCAwBoAAAgCAAiBCAAACAAAgJQAIiAAGCogIJiKDExKAcAAkwBEImAeA4OQOACAAIAAIAAAAQABAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chloro-2-[(5-chloro-2-hydroxy-phenyl)methyl]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol

> <PUBCHEM_IUPAC_NAME>
4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-2-[(5-chloranyl-2-oxidanyl-phenyl)methyl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chloro-2-(5-chloro-2-hydroxy-benzyl)phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2

> <PUBCHEM_IUPAC_INCHIKEY>
MDNWOSOZYLHTCG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.3

> <PUBCHEM_EXACT_MASS>
268.0057849

> <PUBCHEM_MOLECULAR_FORMULA>
C13H10Cl2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
269.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1Cl)CC2=C(C=CC(=C2)Cl)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1Cl)CC2=C(C=CC(=C2)Cl)O)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.0057849

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  14  8
11  15  8
12  16  8
13  17  8
14  16  8
15  17  8
6  10  8
6  8  8
7  11  8
7  9  8
8  12  8
9  13  8

$$$$