8249
  -OEChem-04262410052D

 30 30  0     0  0  0  0  0  0999 V2000
    3.7320    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 N   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
    5.4641    3.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    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
    3.7320   -0.4050    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
    3.7320   -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
    3.7320   -3.4050    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
    4.5981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.2973    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
    4.2690   -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
    4.2690   -3.7150    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
    5.4641   -0.0250    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
    6.0010    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8249

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
236

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAQAAAADADBGAQxAIJAAACgAiBCJAACAAEgAAAIiAAAAIgIICKAkRGAIAAggAAIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(diaminomethylene)-2-(2-phenylethyl)guanidine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(diaminomethylidene)-2-(2-phenylethyl)guanidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(diaminomethylidene)-2-(2-phenylethyl)guanidine

> <PUBCHEM_IUPAC_NAME>
1-(diaminomethylidene)-2-(2-phenylethyl)guanidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[bis(azanyl)methylidene]-2-(2-phenylethyl)guanidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(diaminomethylene)-2-phenethyl-guanidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
ICFJFFQQTFMIBG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.8

> <PUBCHEM_EXACT_MASS>
205.13274550

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15N5

> <PUBCHEM_MOLECULAR_WEIGHT>
205.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCN=C(N)N=C(N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCN=C(N)N=C(N)N

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
205.13274550

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  13  8
12  13  8
7  10  8
7  9  8
9  11  8

$$$$