Mrv0541 08291401532D          

 24 29  0  0  0  0            999 V2000
    3.0323    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 13 12  2  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  2  0  0  0  0
 16 14  1  0  0  0  0
 17  8  2  0  0  0  0
 17 16  1  0  0  0  0
 18  9  2  0  0  0  0
 19 10  2  0  0  0  0
 19 18  1  0  0  0  0
 20 11  2  0  0  0  0
 20 18  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 22 14  2  0  0  0  0
 22 19  1  0  0  0  0
 23 15  2  0  0  0  0
 23 20  1  0  0  0  0
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 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003180

> <DATABASE_NAME>
chemdb

> <SMILES>
C1=CC=C2C(=C1)C=C1C3=CC=CC=C3C3=CC=CC4=C3C1=C2C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C24H14/c1-2-8-17-16(6-1)14-22-19-10-4-3-9-18(19)20-11-5-7-15-12-13-21(17)24(22)23(15)20/h1-14H

> <INCHI_KEY>
KGHMWBNEMFNJFZ-UHFFFAOYSA-N

> <FORMULA>
C24H14

> <MOLECULAR_WEIGHT>
302.368

> <EXACT_MASS>
302.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
35.21720940864018

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexacyclo[10.10.2.0²,⁷.0⁸,²⁴.0¹⁵,²³.0¹⁶,²¹]tetracosa-1(22),2,4,6,8,10,12(24),13,15(23),16,18,20-dodecaene

> <ALOGPS_LOGP>
7.45

> <JCHEM_LOGP>
6.2628809940000005

> <ALOGPS_LOGS>
-8.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
99.62299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexacyclo[10.10.2.0²,⁷.0⁸,²⁴.0¹⁵,²³.0¹⁶,²¹]tetracosa-1(22),2,4,6,8,10,12(24),13,15(23),16,18,20-dodecaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4220

> <NAME>
Dibenzo(a,e)pyrene

> <CAS>
192-65-4

> <SYNONYMS>
Dibenzo (a,e) pyrene; Dibenzo[<i>a</i>,<i>e</i>]pyrene; Naphtho[1,2,3,4-def]chrysene

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

$$$$