59074069
  -OEChem-04252408282D

 37 38  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
    4.5981    0.7500    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
    3.7320   -0.7500    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
    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
    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
    2.0000   -0.7500    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
    4.1306   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.2751    0.0000 H   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
    2.4675   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.7250    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
    5.2087    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.3326    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
    2.3100   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2869    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
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 18  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59074069

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
401

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQAAAADAzBmAQyAILAAACIAqRSQAACAAAkAAAIiIGIAMgIIDKAlTGEIQAgkACIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(ethylamino)-3-(propylamino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2-(ethylamino)-3-(propylamino)naphthalene-1,4-dione

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N2O2/c1-3-9-17-13-12(16-4-2)14(18)10-7-5-6-8-11(10)15(13)19/h5-8,16-17H,3-4,9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RPGXAZNRUFGSNM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
258.136827821

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
258.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC1=C(C(=O)C2=CC=CC=C2C1=O)NCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNC1=C(C(=O)C2=CC=CC=C2C1=O)NCC

> <PUBCHEM_CACTVS_TPSA>
58.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.136827821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  16  8
14  17  8
16  17  8
7  13  8
7  8  8
8  14  8

$$$$