Mrv1572004251606412D          

 39 47  0  0  0  0            999 V2000
   12.1243   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5368   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8868    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -2.9684    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
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 16  5  2  0  0  0  0
 17  6  2  0  0  0  0
 18  9  1  0  0  0  0
 18 16  1  0  0  0  0
 19 10  2  0  0  0  0
 20 11  1  0  0  0  0
 20 19  1  0  0  0  0
 21  7  2  0  0  0  0
 21 16  1  0  0  0  0
 22  8  2  0  0  0  0
 22 17  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  2  0  0  0  0
 25 14  1  0  0  0  0
 26 15  2  0  0  0  0
 26 17  1  0  0  0  0
 27 15  1  0  0  0  0
 28 19  1  0  0  0  0
 28 23  2  0  0  0  0
 29 18  2  0  0  0  0
 29 24  1  0  0  0  0
 29 28  1  0  0  0  0
 30 25  2  0  0  0  0
 30 26  1  0  0  0  0
 31 23  1  0  0  0  0
 31 27  2  0  0  0  0
 32 20  2  0  0  0  0
 32 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 21  1  0  0  0  0
 33 24  1  0  0  0  0
 34 22  1  0  0  0  0
 34 25  1  0  0  0  0
 35 27  1  0  0  0  0
 36 33  2  0  0  0  0
 37 34  2  0  0  0  0
 38 35  2  0  0  0  0
 39 35  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009802

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1C2=CC=CC=C2C2=C3C1=CC=C1C4=C5C6=C(C=C4)C(=O)C4=CC=CC=C4C6=CC(=C5C(C=C2)=C31)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H15NO4/c36-33-21-7-3-1-5-16(21)18-9-12-23-28-19(10-13-24(33)29(18)28)20-11-14-25-30-26(15-27(35(38)39)31(23)32(20)30)17-6-2-4-8-22(17)34(25)37/h1-15H

> <INCHI_KEY>
LNNHYUOWYOSHPH-UHFFFAOYSA-N

> <FORMULA>
C34H15NO4

> <MOLECULAR_WEIGHT>
501.497

> <EXACT_MASS>
501.100107967

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
54.431631600859745

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
30-nitrononacyclo[18.10.2.2²,⁵.0³,¹⁶.0⁴,¹³.0⁶,¹¹.0¹⁷,³¹.0²²,²⁷.0²⁸,³²]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione

> <ALOGPS_LOGP>
6.69

> <JCHEM_LOGP>
7.480053593333334

> <ALOGPS_LOGS>
-6.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.249876603195769

> <JCHEM_POLAR_SURFACE_AREA>
79.96000000000001

> <JCHEM_REFRACTIVITY>
149.80489999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.36e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
30-nitrononacyclo[18.10.2.2²,⁵.0³,¹⁶.0⁴,¹³.0⁶,¹¹.0¹⁷,³¹.0²²,²⁷.0²⁸,³²]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, 16-nitro-

> <CAS>
128-60-9

$$$$