11770817
  -OEChem-06282408372D

 33 34  0     0  0  0  0  0  0999 V2000
    2.0000   -3.5668    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.9573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -3.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    1.5399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856    0.8497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082   -0.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067    0.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4742    0.8747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728    1.5650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -0.2327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501    3.0399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6516    2.3497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -1.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -4.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -3.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -1.7098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    3.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651    2.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  2  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11770817

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
225

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHAIQAAAADArBHiQ8wPLIEACgAzRnRACCgCAxByAI2KA4ZpgIIOLB09GEJAhgkADIyAcQgIAOBAAAAAICAAAIAAAABAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-(7-chloro-4-quinolyl)butane-1,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N'-(7-chloro-4-quinolinyl)butane-1,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>&apos;-(7-chloroquinolin-4-yl)butane-1,4-diamine

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-(7-chloranylquinolin-4-yl)butane-1,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-aminobutyl-(7-chloro-4-quinolyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16ClN3/c14-10-3-4-11-12(16-7-2-1-6-15)5-8-17-13(11)9-10/h3-5,8-9H,1-2,6-7,15H2,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
FIVQKRXTOFYZCQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
249.1032752

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16ClN3

> <PUBCHEM_MOLECULAR_WEIGHT>
249.74

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=CN=C2C=C1Cl)NCCCCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=CN=C2C=C1Cl)NCCCCN

> <PUBCHEM_CACTVS_TPSA>
50.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
249.1032752

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

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

$$$$
