4908
  -OEChem-06282408382D

 40 41  0     1  0  0  0  0  0999 V2000
    3.4030    3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    1.0253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    3.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -3.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    3.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    2.8929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    1.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4908

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
262

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHgAQAAAADCzBngY+xvLIFACgAzRnRACCiCAxMiAI2KA+fJgMZuLEsZuUMChm0BnI6Aew0LMOAEABQgACACAAgAKEAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N4-(6-methoxy-8-quinolyl)pentane-1,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N4-(6-methoxy-8-quinolinyl)pentane-1,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-<I>N</I>-(6-methoxyquinolin-8-yl)pentane-1,4-diamine

> <PUBCHEM_IUPAC_NAME>
4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N4-(6-methoxyquinolin-8-yl)pentane-1,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
INDBQLZJXZLFIT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
259.168462302

> <PUBCHEM_MOLECULAR_FORMULA>
C15H21N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
259.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2

> <PUBCHEM_CACTVS_TPSA>
60.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
259.168462302

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
11  13  8
12  14  8
13  15  8
13  16  8
14  15  8
16  17  8
17  18  8
4  11  8
4  18  8
5  8  3
9  11  8
9  12  8

$$$$
