Mrv0541 02241204302D          

 22 27  0  0  0  0            999 V2000
    7.4486   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  1 18  1  0  0  0  0
 17 19  1  0  0  0  0
  3 19  2  0  0  0  0
 19 20  1  0  0  0  0
  6 20  2  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
  8 22  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0632

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC2=CC3=C4C5=C(C=CC=C5C=C5C=CC(=C1)C2=C45)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C22H12/c1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h1-12H

> <INCHI_KEY>
YFIJJNAKSZUOLT-UHFFFAOYSA-N

> <FORMULA>
C22H12

> <MOLECULAR_WEIGHT>
276.3307

> <EXACT_MASS>
276.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.653514072658215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexacyclo[11.7.1.1⁴,²⁰.0²,¹¹.0³,⁸.0¹⁷,²¹]docosa-1(20),2,4(22),5,7,9,11,13,15,17(21),18-undecaene

> <ALOGPS_LOGP>
6.98

> <JCHEM_LOGP>
5.605132388666666

> <ALOGPS_LOGS>
-8.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
90.93699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.41e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anthanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0632

> <NAME>
Anthanthrene

> <CAS>
191-26-4

> <SYNONYMS>
Anthranthrene; Dibenzo(cd,jk)pyrene; Dibenzo(def,mno)chrysene; Dibenzo[cd,jk]pyrene; Dibenzo[def,mmo]chrysene; Dibenz[def,mno]chrysene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Natural Compound

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