625075
  -OEChem-04262423232D

 41 43  0     0  0  0  0  0  0999 V2000
    5.4641   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 N   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
    3.7320   -2.0000    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
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   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
    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
    6.3301   -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
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   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
    3.9441   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.9631    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  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 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
625075

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
463

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHgAQAAAADAzBmAQyAIPAAACIAqRSQAACAAAkAAAIiIGIAMgIIDKAlTGEIQAgkACIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N2O2/c1-2-18-14-15(19-10-6-3-7-11-19)17(21)13-9-5-4-8-12(13)16(14)20/h4-5,8-9,18H,2-3,6-7,10-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FJTWQDRHESTLDH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
284.152477885

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
284.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC1=C(C(=O)C2=CC=CC=C2C1=O)N3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1=C(C(=O)C2=CC=CC=C2C1=O)N3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.152477885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  15  8
13  16  8
15  18  8
16  19  8
18  20  8
19  20  8

$$$$