995
  -OEChem-12090815112D

 24 26  0     0  0  0  0  0  0999 V2000
    3.8000   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421    0.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095    1.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.4219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9754   -0.0766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456    2.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882    1.5891    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  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
995

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
174

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAGAAAAAAADACAGAAwAMAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
phenanthrene

> <PUBCHEM_IUPAC_CAS_NAME>
phenanthrene

> <PUBCHEM_IUPAC_NAME>
phenanthrene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phenanthrene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phenanthrene

> <PUBCHEM_NIST_INCHI>
InChI=1/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H

> <PUBCHEM_CACTVS_XLOGP>
4.6

> <PUBCHEM_EXACT_MASS>
178.07825

> <PUBCHEM_MOLECULAR_FORMULA>
C14H10

> <PUBCHEM_MOLECULAR_WEIGHT>
178.2292

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC3=CC=CC=C32

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CC3=CC=CC=C32

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.07825

> <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_SUBSTANCE_ID>
53790545

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
Comparative Toxicogenomics Database

> <PUBCHEM_EXT_DATASOURCE_REGID>
C031181

> <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=C031181">Genes and Proteins</a>
<a href="http://ctd.mdibl.org/detail.go?view=ixn&type=chem&acc=C031181">Chemical-Gene Interactions</a>
<a href="http://ctd.mdibl.org/detail.go?view=pathway&type=chem&acc=C031181">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 995

> <PUBCHEM_SUBSTANCE_SYNONYM>
85-01-8
C031181
phenanthrene

> <PUBCHEM_GENERIC_REGISTRY_NAME>
85-01-8

> <PUBCHEM_XREF_EXT_ID>
C031181

> <PUBCHEM_NCBI_TAXONOMY_ID>
9606
10116

> <PUBCHEM_NCBI_GENE_ID>
1543
1545
1728
13076
13078
18104
24296
24314
25426
54577
54578
113992
281116
282870
286792
322506
373883
396051
403103
403629
468012
487648
511470
519632
549222
554347
610935
678694
705635
714532
739942
740070
100037707
100049469
100062285
100126702
100126705
100170113
100172039
100172192
100172560

> <PUBCHEM_PUBMED_ID>
15566942
16906435

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://ctd.mdibl.org/detail.go?type=chem&acc=C031181

> <PUBCHEM_CID_ASSOCIATIONS>
995  1

> <PUBCHEM_BONDANNOTATIONS>
1  2  8
1  3  8
1  7  8
10  14  8
11  13  8
12  14  8
2  4  8
2  8  8
3  5  8
3  9  8
4  10  8
4  6  8
5  6  8
7  11  8
8  12  8
9  13  8

$$$$