Mrv1652304272019102D          

 22 27  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467    0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5605    1.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793   -0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205    2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669    2.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5457    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    2.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818   -0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068    1.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256    0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394    1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0174

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC=C2C(=C1)C1=CC=C3C=CC4=C5C(=CC=C4)C=C2C1=C35

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

> <INCHI_KEY>
SXQBHARYMNFBPS-UHFFFAOYSA-N

> <FORMULA>
C22H12

> <MOLECULAR_WEIGHT>
276.3307

> <EXACT_MASS>
276.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
32.06420848100077

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexacyclo[16.3.1.0^{2,7}.0^{8,21}.0^{11,20}.0^{14,19}]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
5.605132388666666

> <ALOGPS_LOGS>
-8.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
90.93699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexacyclo[16.3.1.0^{2,7}.0^{8,21}.0^{11,20}.0^{14,19}]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0174

> <NAME>
Indeno(1,2,3-cd)pyrene

> <CAS>
193-39-5

> <SYNONYMS>
1,10-(1,2-Phenylene)pyrene; 1,10-(o-Phenylene)pyrene; 1,10-(ortho-Phenylene)pyrene; 2,3-(o-Phenylene)pyrene; 2,3-o-Phenylenepyrene; 2,3-Phenylenepyrene; Indenopyrene; o-phenylenepyrene

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

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