Mrv1572004221606382D          

 21 25  0  0  0  0            999 V2000
   -0.8101    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    3.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  2  0  0  0  0
 12  3  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  2  0  0  0  0
 17 11  2  0  0  0  0
 17 15  1  0  0  0  0
 18  6  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 20 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020360

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1CCCC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H14O/c21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1,3-4,7-11H,2,5-6H2

> <INCHI_KEY>
AIGDHFJPKNZUOR-UHFFFAOYSA-N

> <FORMULA>
C20H14O

> <MOLECULAR_WEIGHT>
270.331

> <EXACT_MASS>
270.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
30.706525194425005

> <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-1,7,9(19),10,12(20),13,15,17-octaen-6-one

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
4.591806333

> <ALOGPS_LOGS>
-7.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.554800599889802

> <JCHEM_PKA_STRONGEST_BASIC>
-7.476525148989255

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
84.99129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,7,9(19),10,12(20),13,15,17-octaen-6-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
9,10-Dihydrobenzo[a]pyren-7(8H)-one

> <CAS>
3331-46-2

$$$$