8404
  -OEChem-12090814552D

 22 23  0     0  0  0  0  0  0999 V2000
    2.0000    0.5000    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
    2.8660    1.0000    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    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
8404

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
92.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBAAAAGAAAAAAADACAGAAwAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgIAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tetralin

> <PUBCHEM_IUPAC_CAS_NAME>
tetralin

> <PUBCHEM_IUPAC_NAME>
1,2,3,4-tetrahydronaphthalene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,3,4-tetrahydronaphthalene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tetralin

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2

> <PUBCHEM_CACTVS_XLOGP>
3.5

> <PUBCHEM_EXACT_MASS>
132.0939

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12

> <PUBCHEM_MOLECULAR_WEIGHT>
132.20228

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2=CC=CC=C2C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2=CC=CC=C2C1

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
132.0939

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
3755494

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
068412248

> <PUBCHEM_SUBSTANCE_SYNONYM>
(C4-C5) Alkyltetrahydronaphthalenes
68412-24-8
EINECS 270-178-4
Naphthalene, 1,2,3,4-tetrahydro-, C1-4-alkyl derivs.

> <PUBCHEM_GENERIC_REGISTRY_NAME>
68412-24-8

> <PUBCHEM_XREF_EXT_ID>
068412248

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=068412248

> <PUBCHEM_CID_ASSOCIATIONS>
8404  1

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

$$$$