8404
  -OEChem-12090814522D

 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>
53790018

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
Comparative Toxicogenomics Database

> <PUBCHEM_EXT_DATASOURCE_REGID>
C095210

> <PUBCHEM_SUBSTANCE_COMMENT>
The Comparative Toxicogenomics Database (CTD) promotes understanding about the effects of environmental chemicals
on human health by curating chemical-gene/protein interactions and chemical- and gene-disease relationships from
the literature.  Click on these links to find specific, curated data for this chemical at CTD:
<a href="http://ctd.mdibl.org/detail.go?view=gene&type=chem&acc=C095210">Genes and Proteins</a>
<a href="http://ctd.mdibl.org/detail.go?view=ixn&type=chem&acc=C095210">Chemical-Gene Interactions</a>
<a href="http://ctd.mdibl.org/detail.go?view=pathway&type=chem&acc=C095210">Pathways</a>
Depositor-supplied synonyms are taken from MeSH (Medical Subject Headings).
Deposited Substance chemical structure was generated via Synonym and MeSH to yield CID 8404

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,2,3,4-tetrahydronaphthalene
119-64-2
C095210
tetralin

> <PUBCHEM_GENERIC_REGISTRY_NAME>
119-64-2

> <PUBCHEM_XREF_EXT_ID>
C095210

> <PUBCHEM_NCBI_TAXONOMY_ID>
9606

> <PUBCHEM_NCBI_GENE_ID>
196
367
2099
2100
11622
11835
13982
13983
24208
24890
25149
25690
44503
259252
280675
280714
281146
373907
394460
394461
395575
396099
396654
396697
397435
397582
398259
398659
399456
403588
403639
403640
407238
422165
443042
443228
443467
449595
452964
463079
463278
475251
552888
574110
574293
613025
613065
619388
714254
747460
751774
751827
751998
778536
791249
100005148
100008995
100033964
100049228
100049269
100136461
100171490

> <PUBCHEM_PUBMED_ID>
15737489

> <PUBCHEM_EXT_DATASOURCE_URL>
http://ctd.mdibl.org/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://ctd.mdibl.org/detail.go?type=chem&acc=C095210

> <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

$$$$