1433
 Wcorina  10100417213D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 28 28  0     0  0  0  0  0  0999 V2000
   -0.0249    1.4601    0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602   -2.8947    2.5793 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795    3.4773   -0.1774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -0.5346    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715   -1.2572    2.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395   -0.7711    1.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -0.0046   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382   -1.5146    2.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   -0.7788    2.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -1.4957    3.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -1.2596    3.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893    2.1102   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    1.3639   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530   -0.5758    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -0.3530   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876   -0.3627   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3279   -0.8220    2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9702   -1.3693    4.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695   -0.5943    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970   -1.8755    4.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987   -1.4511    4.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0389   -3.0921    2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943   -3.0736    1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6210    1.0329   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941    2.0215    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274    0.4974    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369    3.9577   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153    3.9649   -0.2457 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

$$$$