Mrv0541 05091313552D          

 24 29  0  0  0  0            999 V2000
    6.0197   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    1.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -0.5132    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 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18  8  2  0  0  0  0
 18 16  1  0  0  0  0
 19  9  2  0  0  0  0
 20 11  2  0  0  0  0
 20 19  1  0  0  0  0
 21 10  2  0  0  0  0
 21 19  1  0  0  0  0
 22 15  2  0  0  0  0
 22 20  1  0  0  0  0
 23 17  1  0  0  0  0
 23 22  1  0  0  0  0
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 24 21  1  0  0  0  0
 24 23  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003183

> <DATABASE_NAME>
chemdb

> <SMILES>
C1=CC=C2C(=C1)C=C1C=CC3=C4C(=CC=C3)C3=CC=CC=C3C2=C14

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

> <INCHI_KEY>
JNTHRSHGARDABO-UHFFFAOYSA-N

> <FORMULA>
C24H14

> <MOLECULAR_WEIGHT>
302.368

> <EXACT_MASS>
302.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.9874267785088

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexacyclo[10.10.2.0²,⁷.0⁸,²⁴.0¹⁵,²³.0¹⁷,²²]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-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

> <JCHEM_REFRACTIVITY>
99.62299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DIBENZO[a,l]PYRENE

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4223

> <NAME>
Dibenzo[a,l]pyrene

> <CAS>
191-30-0

> <SYNONYMS>
1,2,3,4-Dibenzpyrene; 1,2,9,10-Dibenzopyrene; 1,2:3,4-Dibenzopyrene; 1,2:9,10-Dibenzopyrene; 2,3:4,5-Dibenzopyrene; 4,5,6,7-Dibenzpyrene; Db(a,L)P; DBP; Dibenzo (a,l) pyrene; Dibenzo(a,l)pyrene; Dibenzo(D,e,F,P)chrysene; Dibenzo[<i>a</i>,<i>l</i>]pyrene; Dibenzo[a,L]pyrene; Dibenzo[def,P]chrysene

> <TYPES>
Organic Compound; Metabolite; Cigarette Toxin; Industrial/Workplace Toxin; Synthetic Compound

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