245084
  -OEChem-05251323372D

 55 56  0     1  0  0  0  0  0999 V2000
    4.5981    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    2.7153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    4.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    5.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    4.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    2.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 34  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 44  1  0  0  0  0
  4 16  1  0  0  0  0
  4 23  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 48  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  2  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
245084

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
326

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHgAQAAAADCzBngY+xvLIFACgAzRnRACCiCAxMiAI2KA+fJgMZuLEsZuUMChm0BnI6Aew0LMOAEABQgACACAAgAKEAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(6-methoxy-8-quinolyl)-N'-(1-methylbutyl)pentane-1,5-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(6-methoxy-8-quinolinyl)-N'-pentan-2-ylpentane-1,5-diamine

> <PUBCHEM_IUPAC_NAME>
N-(6-methoxyquinolin-8-yl)-N'-pentan-2-ylpentane-1,5-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(6-methoxyquinolin-8-yl)-N'-pentan-2-yl-pentane-1,5-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6-methoxy-8-quinolyl)-[5-(1-methylbutylamino)pentyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H31N3O/c1-4-9-16(2)21-11-6-5-7-12-22-19-15-18(24-3)14-17-10-8-13-23-20(17)19/h8,10,13-16,21-22H,4-7,9,11-12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
HEVXURVVVADILY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
329.246713

> <PUBCHEM_MOLECULAR_FORMULA>
C20H31N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
329.47964

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C)NCCCCCNC1=C2C(=CC(=C1)OC)C=CC=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(C)NCCCCCNC1=C2C(=CC(=C1)OC)C=CC=N2

> <PUBCHEM_CACTVS_TPSA>
46.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.246713

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  16  8
15  17  8
16  18  8
17  19  8
18  20  8
18  21  8
19  20  8
21  22  8
22  23  8
4  16  8
4  23  8
5  13  3

$$$$