Mrv0541 02241204052D          

 20 24  0  0  0  0            999 V2000
    0.1714    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -2.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013   -2.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -1.3937    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
  4 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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 20  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0010

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC=C2C(=C1)C1=CC3=CC=CC=C3C3=CC=CC2=C13

> <INCHI_IDENTIFIER>
InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H

> <INCHI_KEY>
FTOVXSOBNPWTSH-UHFFFAOYSA-N

> <FORMULA>
C20H12

> <MOLECULAR_WEIGHT>
252.3093

> <EXACT_MASS>
252.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.453549116854276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹³,¹⁸]icosa-1(19),2,4,6,8(20),9,11,13,15,17-decaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.273404237333333

> <ALOGPS_LOGS>
-7.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
83.17280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzo(B)fluoranthene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0010

> <NAME>
Benzo[b]fluoranthene

> <CAS>
205-99-2

> <SYNONYMS>
2, 3-Benzofluoranthene; 2,3-Benzfluoranthene; 2,3-Benzofluoranthene; 2,3-Benzofluoranthrene; 3,4-Benz(e)acephenanthrylene; 3,4-Benzfluoranthene; 3,4-Benzofluoranthene; 3,4-Benzofluoranthrene; 3,{4-Benz[e]acephenanthrylene}; 4,5-Benzofluoranthene; b(b)F; Benz(e)acephenanthrylene; Benzo(b)fluoranthene; Benzo(e)fluoranthene; Benzo[b]fluoranthene solution; Benzo[e]acephenanthrylene; Benzo[e]fluoranthene; Benz[b]fluoranthene; BF

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Cigarette Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$