22432
  -OEChem-06181301002D

 37 38  0     1  0  0  0  0  0999 V2000
    2.5369    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 15  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 18  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  2  0  0  0  0
 10 27  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 12 17  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22432

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
228

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHAAQAAAADCjBGAQwwIBAAACAAiRCQACCAAAgAgAIiIAAZIgIICKAkZGAIABgkAAIyAcQgMAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-amino-3-(4-aminophenyl)propyl]aniline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-amino-3-(4-aminophenyl)propyl]aniline

> <PUBCHEM_IUPAC_NAME>
4-[3-amino-3-(4-aminophenyl)propyl]aniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3-(4-aminophenyl)-3-azanyl-propyl]aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[1-amino-3-(4-aminophenyl)propyl]phenyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19N3/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-2,4-9,15H,3,10,16-18H2

> <PUBCHEM_IUPAC_INCHIKEY>
QAONFKCWKTUBRJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
241.157898

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19N3

> <PUBCHEM_MOLECULAR_WEIGHT>
241.33146

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CCC(C2=CC=C(C=C2)N)N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CCC(C2=CC=C(C=C2)N)N)N

> <PUBCHEM_CACTVS_TPSA>
78.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
241.157898

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
10  14  8
11  16  8
12  17  8
13  15  8
14  15  8
16  18  8
17  18  8
4  19  3
7  10  8
7  9  8
8  11  8
8  12  8
9  13  8

$$$$