45257707
  -OEChem-04242416242D

 40 42  0     0  0  0  0  0  0999 V2000
    6.3301   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    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
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    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    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    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
    8.9962   -0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    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    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    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  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  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 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45257707

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
548

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADAyBmAAywILAAACIAqRSQACCAAAlAgAIiAGAZMgIIDLAlbGEIQhgkADIyccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-anilino-3-(2-methylprop-1-enyl)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-anilino-3-(2-methylprop-1-enyl)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-anilino-3-(2-methylprop-1-enyl)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2-anilino-3-(2-methylprop-1-enyl)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-methylprop-1-enyl)-3-phenylazanyl-naphthalene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-anilino-3-(2-methylprop-1-enyl)-1,4-naphthoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17NO2/c1-13(2)12-17-18(21-14-8-4-3-5-9-14)20(23)16-11-7-6-10-15(16)19(17)22/h3-12,21H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DUYRBQMSAFBUCS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4

> <PUBCHEM_EXACT_MASS>
303.125928785

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
303.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC1=C(C(=O)C2=CC=CC=C2C1=O)NC3=CC=CC=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CC1=C(C(=O)C2=CC=CC=C2C1=O)NC3=CC=CC=C3)C

> <PUBCHEM_CACTVS_TPSA>
46.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.125928785

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
11  15  8
12  16  8
13  17  8
13  18  8
15  16  8
17  21  8
18  22  8
21  23  8
22  23  8
6  11  8
6  7  8
7  12  8

$$$$