25053855
  -OEChem-04192408392D

 42 43  0     0  0  0  0  0  0999 V2000
   11.1972   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9572   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9572    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9500   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9500    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3990   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3990    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 33  1  0  0  0  0
  5 14  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25053855

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
406

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQAAAADAzBmAQwAILAAACIAqRSQAACAAAkAgAIiIGIAMgIIDKA1TGEIQAgkACIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-(3-aminopropylamino)propylamino]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-(3-aminopropylamino)propylamino]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-(3-aminopropylamino)propylamino]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2-[3-(3-aminopropylamino)propylamino]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-(3-azanylpropylamino)propylamino]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-(3-aminopropylamino)propylamino]-1,4-naphthoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21N3O2/c17-7-3-8-18-9-4-10-19-14-11-15(20)12-5-1-2-6-13(12)16(14)21/h1-2,5-6,11,18-19H,3-4,7-10,17H2

> <PUBCHEM_IUPAC_INCHIKEY>
UJHLCQXDAGOVAO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
287.16337692

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
287.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)C=C(C2=O)NCCCNCCCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)C=C(C2=O)NCCCNCCCN

> <PUBCHEM_CACTVS_TPSA>
84.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.16337692

> <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>
12  15  8
12  18  8
15  19  8
18  20  8
19  21  8
20  21  8

$$$$