7237
  -OEChem-09190815322D

 18 18  0     0  0  0  0  0  0999 V2000
    3.7321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
7237

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
56.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAAAAAAADACAGAAyAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgIAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2-dimethylbenzene

> <PUBCHEM_IUPAC_CAS_NAME>
1,2-dimethylbenzene

> <PUBCHEM_IUPAC_NAME>
1,2-dimethylbenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2-dimethylbenzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2-dimethylbenzene

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3

> <PUBCHEM_CACTVS_XLOGP>
2.9

> <PUBCHEM_EXACT_MASS>
106.07825

> <PUBCHEM_MOLECULAR_FORMULA>
C8H10

> <PUBCHEM_MOLECULAR_WEIGHT>
106.165

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
106.07825

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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_SUBSTANCE_ID>
26701985

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
MMDB

> <PUBCHEM_MMDB_MOLECULE_NAME>
OXE

> <PUBCHEM_EXT_DATASOURCE_REGID>
54998.5

> <PUBCHEM_SUBSTANCE_COMMENT>
PDB Accession Code 188L
Specificity Of Ligand Binding In A Buried Non-Polar Cavity Of T4 Lysozyme: Linkage Of Dynamics And Structural Plasticity
Hydrolase (O-Glycosyl)
Specificity Of Ligand Binding In A Buried Non-Polar Cavity Of T4 Lysozyme: Linkage Of Dynamics And Structural Plasticity Hydrolase (O-Glycosyl) Mol_id: 1; Molecule: T4 Lysozyme; Chain: A; Ec: 3.2.1.17; Engineered: Yes

> <PUBCHEM_SUBSTANCE_SYNONYM>
OXE

> <PUBCHEM_XREF_EXT_ID>
54998.5

> <PUBCHEM_NCBI_MMDB_ID>
54998

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/MMDB/mmdb.shtml

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/mmdb/mmdbsrv.cgi?uid=54998

> <PUBCHEM_CID_ASSOCIATIONS>
7237  1

> <PUBCHEM_BONDANNOTATIONS>
1  2  8
1  3  8
2  4  8
3  7  8
4  8  8
7  8  8

$$$$