Mrv1533005011514002D          

 21 25  0  0  0  0            999 V2000
    0.3488    0.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  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
  2 19  2  0  0  0  0
 19 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
  8 21  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021318

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=C2C=CC3=CC4=CC=CC=C4C4=CC=C(C=C1)C2=C34

> <INCHI_IDENTIFIER>
InChI=1S/C20H12O/c21-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21H

> <INCHI_KEY>
SPUUWWRWIAEPDB-UHFFFAOYSA-N

> <FORMULA>
C20H12O

> <MOLECULAR_WEIGHT>
268.315

> <EXACT_MASS>
268.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
30.08543168309282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1(18),2,4,6,8,10,12,14,16,19-decaen-13-ol

> <ALOGPS_LOGP>
5.93

> <JCHEM_LOGP>
4.969838915666667

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.495977983612875

> <JCHEM_PKA_STRONGEST_BASIC>
-5.599871443477395

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
85.15369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxybenzo(a)pyrene

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-hydroxybenzo(a)pyrene

$$$$