44280710
  -OEChem-05102410542D

 39 41  0     0  0  0  0  0  0999 V2000
    4.5981    3.9050    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    2.4397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -0.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    0.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    2.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.7150    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  7  1  0  0  0  0
  2 27  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  2  0  0  0  0
  4 10  1  0  0  0  0
  4 19  2  0  0  0  0
  5 13  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44280710

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
341

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAEAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx/AAAHABQAAABrAjBHgQ98PLIEACgAzZnZACCgCkxAiQJ2KA4ZLiIIOLA2dGEJAhokALIyjcQgMAOAAAAAAAAgAAAAAAAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-[7-(2-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N'-[7-(2-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>&apos;-[7-(2-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine

> <PUBCHEM_IUPAC_NAME>
N'-[7-(2-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-[7-(2-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-aminopropyl-[7-(2-bromophenyl)-1,6-naphthyridin-5-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17BrN4/c18-14-7-2-1-5-12(14)16-11-15-13(6-3-9-20-15)17(22-16)21-10-4-8-19/h1-3,5-7,9,11H,4,8,10,19H2,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
OHSAWSYVVYVMER-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
356.06366

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17BrN4

> <PUBCHEM_MOLECULAR_WEIGHT>
357.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C2=NC(=C3C=CC=NC3=C2)NCCCN)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C2=NC(=C3C=CC=NC3=C2)NCCCN)Br

> <PUBCHEM_CACTVS_TPSA>
63.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.06366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
10  12  8
11  12  8
14  17  8
14  18  8
15  16  8
16  19  8
17  20  8
18  21  8
20  22  8
21  22  8
3  11  8
3  7  8
4  10  8
4  19  8
7  9  8
9  10  8
9  15  8

$$$$