25052857
  -OEChem-04262404162D

 48 49  0     0  0  0  0  0  0999 V2000
   12.9292   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -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
    6.0010   -1.0000    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
    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
    9.4651   -1.0000    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
    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
   13.7953   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    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
   12.9292    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6892   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6892    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -1.4750    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
    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
    9.0666   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -1.4750    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
    7.7331   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -0.0251    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
   11.1972   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.8100    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
   14.6820   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6820    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1310   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1310    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 36  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 41  1  0  0  0  0
  5 13  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  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 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25052857

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
434

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQAAAADAzBmAQwAILAAACIAqRSQAACAAAkAgAIiIGIAMgIIDKA1TGEIQAgkACIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-(5-aminopentylamino)propylamino]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-(5-aminopentylamino)propylamino]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-(5-aminopentylamino)propylamino]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2-[3-(5-aminopentylamino)propylamino]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-(5-azanylpentylamino)propylamino]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-(5-aminopentylamino)propylamino]-1,4-naphthoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H25N3O2/c19-9-4-1-5-10-20-11-6-12-21-16-13-17(22)14-7-2-3-8-15(14)18(16)23/h2-3,7-8,13,20-21H,1,4-6,9-12,19H2

> <PUBCHEM_IUPAC_INCHIKEY>
JFKRMHCXCLKLOJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
315.19467705

> <PUBCHEM_MOLECULAR_FORMULA>
C18H25N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
315.4

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

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

> <PUBCHEM_CACTVS_TPSA>
84.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.19467705

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
15  17  8
15  20  8
17  21  8
20  22  8
21  23  8
22  23  8

$$$$