9586767
  -OEChem-05112403002D

 40 41  0     0  0  0  0  0  0999 V2000
    2.8660   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  2  0  0  0  0
  3 17  1  0  0  0  0
  4 15  2  0  0  0  0
  4 17  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  2  0  0  0  0
  6 14  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9586767

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
352

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAyBngIz1pbIFACgAyRiZACCiCkhIqAJmCA3bJiOLiLE+duFNChs0BNY6CeQwAAOIAAAQAAAEABAAACAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4,6-dimethylpyrimidin-2-yl)-1-(2-methoxy-5-methyl-phenyl)guanidine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4,6-dimethyl-2-pyrimidinyl)-1-(2-methoxy-5-methylphenyl)guanidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4,6-dimethylpyrimidin-2-yl)-1-(2-methoxy-5-methylphenyl)guanidine

> <PUBCHEM_IUPAC_NAME>
2-(4,6-dimethylpyrimidin-2-yl)-1-(2-methoxy-5-methylphenyl)guanidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4,6-dimethylpyrimidin-2-yl)-1-(2-methoxy-5-methyl-phenyl)guanidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4,6-dimethylpyrimidin-2-yl)-1-(2-methoxy-5-methyl-phenyl)guanidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19N5O/c1-9-5-6-13(21-4)12(7-9)19-14(16)20-15-17-10(2)8-11(3)18-15/h5-8H,1-4H3,(H3,16,17,18,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
KIZUXAWHEGBAJW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
285.15896025

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
285.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)OC)NC(=NC2=NC(=CC(=N2)C)C)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)OC)N/C(=N/C2=NC(=CC(=N2)C)C)/N

> <PUBCHEM_CACTVS_TPSA>
85.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.15896025

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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
15  18  8
16  18  8
4  15  8
4  17  8
5  16  8
5  17  8
7  10  8
7  9  8
8  11  8
8  9  8

$$$$