2833925
  -OEChem-04262417522D

 38 40  0     0  0  0  0  0  0999 V2000
    5.4641   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -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
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    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
    4.5981   -0.2500    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
    5.4641   -0.7500    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
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7708    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
    3.2646    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2833925

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
449

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHgAQAAAADAzBmAQyAIPAAACIAqRSQAACAAAkAAAIiIGIAMgIIDKAlTGEIQAggACIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(methylamino)-3-(1-piperidyl)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-(methylamino)-3-(1-piperidinyl)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(methylamino)-3-piperidin-1-ylnaphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2-(methylamino)-3-piperidin-1-ylnaphthalene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(methylamino)-3-piperidin-1-yl-naphthalene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(methylamino)-3-piperidino-1,4-naphthoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N2O2/c1-17-13-14(18-9-5-2-6-10-18)16(20)12-8-4-3-7-11(12)15(13)19/h3-4,7-8,17H,2,5-6,9-10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VKUOYQULCIFWGT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
270.136827821

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
270.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=C(C(=O)C2=CC=CC=C2C1=O)N3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1=C(C(=O)C2=CC=CC=C2C1=O)N3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.136827821

> <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>
13  14  8
13  16  8
14  17  8
16  18  8
17  19  8
18  19  8

$$$$