2719
  -OEChem-05052412342D

 48 49  0     1  0  0  0  0  0999 V2000
    2.0000   -4.0068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.4827    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2622    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    1.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856    0.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4742    0.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728    1.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592   -0.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501    2.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6516    1.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -0.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9522   -1.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722   -0.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9162    4.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176    3.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5957    1.5424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3928    1.5424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3042    3.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    4.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    4.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1703    1.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5502    3.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -2.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -3.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -4.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -2.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  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 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  2  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  2  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2719

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
309

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHAIQAAAADCrBHiQ+wPPIEACgAzRnRACCgCAxByAI2KA4ZpgIIOLB09GEJAhgkADIyAcQgIAOBAAAAAICAAAIAAAABAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N4-(7-chloro-4-quinolyl)-N1,N1-diethyl-pentane-1,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N4-(7-chloro-4-quinolinyl)-N1,N1-diethylpentane-1,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-<I>N</I>-(7-chloroquinolin-4-yl)-1-<I>N</I>,1-<I>N</I>-diethylpentane-1,4-diamine

> <PUBCHEM_IUPAC_NAME>
4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N4-(7-chloranylquinolin-4-yl)-N1,N1-diethyl-pentane-1,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(7-chloro-4-quinolyl)amino]pentyl-diethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
WHTVZRBIWZFKQO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.6

> <PUBCHEM_EXACT_MASS>
319.1815255

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26ClN3

> <PUBCHEM_MOLECULAR_WEIGHT>
319.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl

> <PUBCHEM_CACTVS_TPSA>
28.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.1815255

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
12  13  8
12  16  8
13  17  8
13  18  8
16  19  8
17  20  8
18  21  8
20  22  8
21  22  8
4  17  8
4  19  8
7  9  3

$$$$