4222770
  -OEChem-05102407102D

 30 32  0     0  0  0  0  0  0999 V2000
    8.1387    2.2844    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4068    2.2643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0564   -2.2844    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.9282   -0.7877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785    1.7744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.0602   -1.2844    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3961    0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.3598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    1.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -1.9148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319    0.5727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.9148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -1.0931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    1.2997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.0760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    0.2282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 22  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 25  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  CHG  4   1  -1   3  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
4222770

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
433

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx/AAAHAAEAAAADAiBHgAywPIYUAChAyRiRwCCgCAhAiAomCAwZJoIIOLA0dGEJAhggADIyAcQgMAOCAACAAQCAAAQAAQACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-methyl-1,3-dinitro-acridine

> <PUBCHEM_IUPAC_CAS_NAME>
7-methyl-1,3-dinitroacridine

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-methyl-1,3-dinitroacridine

> <PUBCHEM_IUPAC_NAME>
7-methyl-1,3-dinitroacridine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-methyl-1,3-dinitro-acridine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-methyl-1,3-dinitro-acridine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H9N3O4/c1-8-2-3-12-9(4-8)5-11-13(15-12)6-10(16(18)19)7-14(11)17(20)21/h2-7H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JMJJVRWXOLWQEO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
283.05930578

> <PUBCHEM_MOLECULAR_FORMULA>
C14H9N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
283.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=CC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])N=C2C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=CC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])N=C2C=C1

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.05930578

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  18  8
13  19  8
14  16  8
15  17  8
16  20  8
17  19  8
18  20  8
5  10  8
5  11  8
8  10  8
8  12  8
8  13  8
9  11  8
9  12  8
9  14  8

$$$$