49865744
  -OEChem-04262400252D

 50 51  0     0  0  0  0  0  0999 V2000
   11.5263   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2862   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2862    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2791   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2791    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7281   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7281    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 16  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  2  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49865744

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQAAAADAzBmAQyAILAAACIAqRSQAACAAAkAAAIiIGIAMgIIDKAlTGEIQAgkACIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-3-(nonylamino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-3-(nonylamino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-3-(nonylamino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2-methyl-3-(nonylamino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-3-(nonylamino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-3-(nonylamino)-1,4-naphthoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27NO2/c1-3-4-5-6-7-8-11-14-21-18-15(2)19(22)16-12-9-10-13-17(16)20(18)23/h9-10,12-13,21H,3-8,11,14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BOIYGDVNBRJRNW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
313.204179104

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
313.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCNC1=C(C(=O)C2=CC=CC=C2C1=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCNC1=C(C(=O)C2=CC=CC=C2C1=O)C

> <PUBCHEM_CACTVS_TPSA>
46.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.204179104

> <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>
15  17  8
15  20  8
17  21  8
20  22  8
21  23  8
22  23  8

$$$$