11280715142D 1   1.00000     0.00000     0

 20 23  0     0  0            999 V2000
    1.7542   -7.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625   -8.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -8.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -7.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -8.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -7.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -8.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -8.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -9.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -8.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -7.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -8.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  9  1  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15  7  2  0     0  0
 16  9  2  0     0  0
 17 13  1  0     0  0
 18 17  2  0     0  0
 19 15  1  0     0  0
 20 19  2  0     0  0
  8 10  2  0     0  0
  6  4  1  0     0  0
 16 20  1  0     0  0
 18 14  1  0     0  0
M  END
> <ID>
CHEBI:254496

> <NAME>
7,12-dimethyltetraphene

> <DEFINITION>
A tetraphene having methyl substituents at the 7- and 12-positions. It is a potent carcinogen and is present in tobacco smoke.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:59032

> <SYNONYM>
DMBA; DMBA; 9,10-Dimethylbenz(a)anthracene; 9,10-Dimethyl-1,2-benzanthrazen; 9,10-Dimethyl-1,2-benzanthracene; 7,12-DMBA; 7,12-dimethylbenzo[a]anthracene; 7,12-Dimethylbenzanthrancene; 7,12-Dimethylbenzanthracene; 7,12-Dimethylbenz(a)anthracene; 7,12-Dimethyl-1:2-benz(a)anthracene; 7,12-Dimethyl-1,2-benzanthracene; 6,7-Dimethyl-1,2-benzanthracene; 1,4-Dimethyl-2,3-benzphenanthrene

> <IUPAC_NAME>
7,12-dimethylbenzo[a]anthracene

> <FORMULA>
C20H16

> <MASS>
256.34100

> <MONOISOTOPIC_MASS>
256.12520

> <CHARGE>
0

> <SMILES>
Cc1c2ccccc2c(C)c2c1ccc1ccccc21

> <INCHI>
InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3

> <INCHIKEY>
ARSRBNBHOADGJU-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1912135

> <CAS_REGISTRY_NUMBER>
57-97-6

> <GMELIN_REGISTRY_NUMBER>
263937

> <CHEMIDPLUS>
57-97-6

> <KEGG_COMPOUND_ACCESSION>
C19488

> <LINCS_ACCESSION>
LSM-37159

> <NIST_CHEMISTRY_WEBBOOK>
57-97-6

> <PUBMED_CITATION>
11488430; 12839762; 16020197; 18992763; 7561049

$$$$