24196458
  -OEChem-04262403472D

 36 36  0     0  0  0  0  0  0999 V2000
    3.9674    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    2.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.5274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.0274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    4.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    5.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3991    4.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3991    5.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    4.5023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    4.5023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    3.0524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.0524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.9074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    5.3374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4859    2.8728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.9904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    5.0274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    5.0274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4859    6.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    3.6945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    5.3603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  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
M  END
> <PUBCHEM_COMPOUND_CID>
24196458

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
374

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAEAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQAAAADAzBmAQyAIPAAACIAqRSQAACAAAkAgAIiIGIAMgIYDKAlTGUIQAgkACIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(dimethylamino)ethylamino]naphthalene-1,4-dione;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(dimethylamino)ethylamino]naphthalene-1,4-dione;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(dimethylamino)ethylamino]naphthalene-1,4-dione;hydrochloride

> <PUBCHEM_IUPAC_NAME>
2-[2-(dimethylamino)ethylamino]naphthalene-1,4-dione;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(dimethylamino)ethylamino]naphthalene-1,4-dione;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(dimethylamino)ethylamino]-1,4-naphthoquinone;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16N2O2.ClH/c1-16(2)8-7-15-12-9-13(17)10-5-3-4-6-11(10)14(12)18;/h3-6,9,15H,7-8H2,1-2H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
OBQVGXAVYKNREW-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
280.0978555

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
280.75

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCNC1=CC(=O)C2=CC=CC=C2C1=O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCNC1=CC(=O)C2=CC=CC=C2C1=O.Cl

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.0978555

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  17  8
14  18  8
17  19  8
18  19  8
9  10  8
9  14  8

$$$$