69608702
  -OEChem-04252403152D

 48 49  0     0  0  0  0  0  0999 V2000
    7.1962   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4344    0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8144    1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  1 39  1  0  0  0  0
  2 17  2  3  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  2  0  0  0  0
  5 18  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  2  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69608702

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
352

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHAAQAAAADAiBHgAz0JbIEACgAyRiZACCgCkhAqAJmCAwZJiIKCLA2dGEJAhokAJIyCcQgMAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)guanidine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4,6-dimethyl-2-pyrimidinyl)-1-(4-pentylphenyl)guanidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)guanidine

> <PUBCHEM_IUPAC_NAME>
2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)guanidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)guanidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-amylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H25N5/c1-4-5-6-7-15-8-10-16(11-9-15)22-17(19)23-18-20-13(2)12-14(3)21-18/h8-12H,4-7H2,1-3H3,(H3,19,20,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
BTQYFLBNXUSJBJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
311.21099582

> <PUBCHEM_MOLECULAR_FORMULA>
C18H25N5

> <PUBCHEM_MOLECULAR_WEIGHT>
311.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1=CC=C(C=C1)NC(=NC2=NC(=CC(=N2)C)C)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1=CC=C(C=C1)NC(=NC2=NC(=CC(=N2)C)C)N

> <PUBCHEM_CACTVS_TPSA>
76.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.21099582

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  12  8
11  15  8
12  16  8
14  15  8
14  16  8
19  21  8
2  17  1
20  21  8
4  18  8
4  19  8
5  18  8
5  20  8

$$$$