25052929
  -OEChem-04262422442D

 45 46  0     0  0  0  0  0  0999 V2000
   12.0632   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8232   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8232    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7292   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7292    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8160   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8160    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2650   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2650    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 18  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 33  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 36  1  0  0  0  0
  5 13  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  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 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25052929

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
420

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQAAAADAzBmAQwAILAAACIAqRSQAACAAAkAgAIiIGIAMgIIDKA1TGEIQAgkACIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H23N3O2/c18-8-3-4-9-19-10-5-11-20-15-12-16(21)13-6-1-2-7-14(13)17(15)22/h1-2,6-7,12,19-20H,3-5,8-11,18H2

> <PUBCHEM_IUPAC_INCHIKEY>
SYUFUXRVVPSSOJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
301.17902698

> <PUBCHEM_MOLECULAR_FORMULA>
C17H23N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
301.4

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

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

> <PUBCHEM_CACTVS_TPSA>
84.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.17902698

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
14  16  8
14  19  8
16  20  8
19  21  8
20  22  8
21  22  8

$$$$