49865743
  -OEChem-05062416112D

 41 42  0     0  0  0  0  0  0999 V2000
    8.9282   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49865743

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQAAAADAzBmAQyAILAAACIAqRSQAACAAAkAAAIiIGIAMgIIDKAlTGEIQAgkACIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-(hexylamino)-3-methylnaphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(hexylamino)-3-methylnaphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2-(hexylamino)-3-methylnaphthalene-1,4-dione

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21NO2/c1-3-4-5-8-11-18-15-12(2)16(19)13-9-6-7-10-14(13)17(15)20/h6-7,9-10,18H,3-5,8,11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
UQVYKNOQZTVVAR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
271.157228913

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
271.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCNC1=C(C(=O)C2=CC=CC=C2C1=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCNC1=C(C(=O)C2=CC=CC=C2C1=O)C

> <PUBCHEM_CACTVS_TPSA>
46.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
271.157228913

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  13  8
11  17  8
13  18  8
17  19  8
18  20  8
19  20  8

$$$$