1433
  -OEChem-10101305022D

 28 28  0     0  0  0  0  0  0999 V2000
    3.7320   -1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1433

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
177

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAQAAAADADBGAQzAIJAAACgAiJiJACCAAEgAAAIiIAQBIgIICKAkRGAIABgkAAIiAcQgEAOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-[[3-(aminomethyl)phenyl]methyl]acetamidine

> <PUBCHEM_IUPAC_CAS_NAME>
N'-[[3-(aminomethyl)phenyl]methyl]ethanimidamide

> <PUBCHEM_IUPAC_NAME>
N'-[[3-(aminomethyl)phenyl]methyl]ethanimidamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-[[3-(aminomethyl)phenyl]methyl]ethanimidamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N'-[3-(aminomethyl)benzyl]acetamidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
RODUKNYOEVZQPR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
177.126597

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15N3

> <PUBCHEM_MOLECULAR_WEIGHT>
177.2462

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NCC1=CC(=CC=C1)CN)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=NCC1=CC(=CC=C1)CN)N

> <PUBCHEM_CACTVS_TPSA>
64.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
177.126597

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
4  6  8
4  9  8
5  10  8
5  6  8
9  11  8

$$$$