4201
 OpenBabel05082101102D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.2690   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  3 15  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 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
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4201

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
329

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoAAAAAAAAAAAAAAAAAAAAAAAAAAsQAAAAAAAAAAAAAAAHAAUCAAACADBAAQBAANQAACgACJiZACAAAGAAgABAAAYABCAAAIAiAAEAAAAAACAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-2-imino-6-(1-piperidyl)pyrimidin-4-amine

>  <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-2-imino-6-(1-piperidinyl)-4-pyrimidinamine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-hydroxy-2-imino-6-piperidin-1-ylpyrimidin-4-amine

>  <PUBCHEM_IUPAC_NAME>
3-hydroxy-2-imino-6-piperidin-1-ylpyrimidin-4-amine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylidene-3-oxidanyl-6-piperidin-1-yl-pyrimidin-4-amine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-hydroxy-2-imino-6-piperidino-pyrimidin-4-yl)amine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6,11,15H,1-5,10H2

>  <PUBCHEM_IUPAC_INCHIKEY>
ZIMGGGWCDYVHOY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.2

>  <PUBCHEM_EXACT_MASS>
209.12766

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H15N5O

>  <PUBCHEM_MOLECULAR_WEIGHT>
209.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)C2=NC(=N)N(C(=C2)N)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)C2=NC(=N)N(C(=C2)N)O

>  <PUBCHEM_CACTVS_TPSA>
88.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
209.12766

>  <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>
12  13  8
13  14  8
3  12  8
3  15  8
4  14  8
4  15  8

$$$$
