598383
  -OEChem-05102422532D

 61 62  0     0  0  0  0  0  0999 V2000
   11.5263   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2862    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2862    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2791   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2791    3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7281    0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7281    2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 23  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  4 50  1  0  0  0  0
  5  8  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  9  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 12  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 13  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 14  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 15  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 57  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 58  1  0  0  0  0
 25 27  1  0  0  0  0
 25 59  1  0  0  0  0
 26 27  2  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
598383

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
491

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQAAAADAzBmAQyAIPAAACIAqRSQAACAAAkAgAIiIGIAMgIIDKA1TGEIQAgkACIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H34N2O2/c1-3-5-9-15-25(16-10-6-4-2)17-11-14-24-21-18-22(26)19-12-7-8-13-20(19)23(21)27/h7-8,12-13,18,24H,3-6,9-11,14-17H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
SRFMMNMVKYHTPY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.8

> <PUBCHEM_EXACT_MASS>
370.262028332

> <PUBCHEM_MOLECULAR_FORMULA>
C23H34N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
370.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCN(CCCCC)CCCNC1=CC(=O)C2=CC=CC=C2C1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCN(CCCCC)CCCNC1=CC(=O)C2=CC=CC=C2C1=O

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.262028332

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
21  22  8
21  24  8
22  25  8
24  26  8
25  27  8
26  27  8

$$$$