Mrv1572004191602202D          

 22 26  0  0  0  0            999 V2000
    6.4641    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1941   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139   -1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  3  2  0  0  0  0
 13  8  2  0  0  0  0
 13 12  1  0  0  0  0
 14  4  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  2  0  0  0  0
 16  7  1  0  0  0  0
 17 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18 11  2  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  2  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008317

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1C=CC2=C3C1=CC=C1C4=CC=CC=C4C(=O)C(C=C2)=C31

> <INCHI_IDENTIFIER>
InChI=1S/C20H10O2/c21-17-10-6-11-5-7-16-19-13(8-9-15(17)18(11)19)12-3-1-2-4-14(12)20(16)22/h1-10H

> <INCHI_KEY>
OXWHZARNAGLRFL-UHFFFAOYSA-N

> <FORMULA>
C20H10O2

> <MOLECULAR_WEIGHT>
282.298

> <EXACT_MASS>
282.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
30.048753688647928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1(18),2,4,6,9(19),10,12(20),13,16-nonaene-8,15-dione

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
4.039888833

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.960661109904574

> <JCHEM_PKA_STRONGEST_BASIC>
-7.1396275322973946

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
86.92289999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1(18),2,4,6,9(19),10,12(20),13,16-nonaene-8,15-dione

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,6-Benzo(a)pyrene-quinone

> <CAS>
3067-13-8

$$$$