Mrv1572004251606412D          

 36 44  0  0  0  0            999 V2000
   12.3882   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6582   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5780   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1181   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9578    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1476    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4177   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2278   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3080   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9578   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4472   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7679   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379   -2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  9  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM009803

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1C2=CC=CC=C2C2=C3C1=CC=C1C4=CC=C5C6=CC=CC=C6C(=O)C6=C5C4=C(C=C6)C(C=C2)=C31

> <INCHI_IDENTIFIER>
InChI=1S/C34H16O2/c35-33-25-7-3-1-5-17(25)19-9-11-21-24-14-16-28-32-20(18-6-2-4-8-26(18)34(28)36)10-12-22(30(24)32)23-13-15-27(33)31(19)29(21)23/h1-16H

> <INCHI_KEY>
BSIHWSXXPBAGTC-UHFFFAOYSA-N

> <FORMULA>
C34H16O2

> <MOLECULAR_WEIGHT>
456.5

> <EXACT_MASS>
456.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
52.128381307295555

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonacyclo[18.10.2.2²,⁵.0³,¹⁶.0⁴,¹³.0⁶,¹¹.0¹⁷,³¹.0²¹,²⁶.0²⁸,³²]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,21,23,25,28(32),29,33-hexadecaene-12,27-dione

> <ALOGPS_LOGP>
7.48

> <JCHEM_LOGP>
7.5400694040000005

> <ALOGPS_LOGS>
-7.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.249295069444566

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
142.48019999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonacyclo[18.10.2.2²,⁵.0³,¹⁶.0⁴,¹³.0⁶,¹¹.0¹⁷,³¹.0²¹,²⁶.0²⁸,³²]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,21,23,25,28(32),29,33-hexadecaene-12,27-dione

> <JCHEM_VEBER_RULE>
1

> <NAME>
Benzo[rst]phenanthro[10,1,2-cde]pentaphene-9,18-dione

> <CAS>
128-64-3

$$$$