12230355
  -OEChem-04252413242D

 40 43  0     0  0  0  0  0  0999 V2000
    5.4641    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  2  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12230355

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
552

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQAAAADAyBmAAwwILAAACIAqRSQACCAAAlAgAIiAGAZMgIIDLAlbGEIQhgkADIyccZicCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-anilino-3-phenyl-naphthalene-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-anilino-3-phenylnaphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-anilino-3-phenylnaphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2-anilino-3-phenylnaphthalene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenyl-3-phenylazanyl-naphthalene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-anilino-3-phenyl-1,4-naphthoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H15NO2/c24-21-17-13-7-8-14-18(17)22(25)20(23-16-11-5-2-6-12-16)19(21)15-9-3-1-4-10-15/h1-14,23H

> <PUBCHEM_IUPAC_INCHIKEY>
ZFRMKMWVWYIEER-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4

> <PUBCHEM_EXACT_MASS>
325.110278721

> <PUBCHEM_MOLECULAR_FORMULA>
C22H15NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
325.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3C2=O)NC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3C2=O)NC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
46.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.110278721

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  14  8
10  15  8
11  16  8
12  17  8
13  20  8
13  21  8
14  18  8
15  19  8
16  17  8
18  22  8
19  22  8
20  23  8
21  24  8
23  25  8
24  25  8
6  11  8
6  7  8
7  12  8

$$$$