5546
 OpenBabel05082101102D

 30 32  0  0  0  0  0  0  0  0999 V2000
    5.4641   -0.5721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.4626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125   -1.6067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.1179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7458   -1.9229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720   -1.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    1.1442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9918    2.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 11  2  0  0  0  0
  3 16  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  2  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 16  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5546

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
307

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx/AAAHAAQAAAADAiBHwAx8L5IEACgAyZiZACCgC0hEKAJmCAgVJiIaOLA2VGUJAhogALIyCcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-phenylpteridine-2,4,7-triamine

>  <PUBCHEM_IUPAC_CAS_NAME>
6-phenylpteridine-2,4,7-triamine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
6-phenylpteridine-2,4,7-triamine

>  <PUBCHEM_IUPAC_NAME>
6-phenylpteridine-2,4,7-triamine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-phenylpteridine-2,4,7-triamine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2,4-diamino-6-phenyl-pteridin-7-yl)amine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)

>  <PUBCHEM_IUPAC_INCHIKEY>
FNYLWPVRPXGIIP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1

>  <PUBCHEM_EXACT_MASS>
253.107593

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H11N7

>  <PUBCHEM_MOLECULAR_WEIGHT>
253.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N

>  <PUBCHEM_CACTVS_TPSA>
130

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
253.107593

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
1  8  8
1  9  8
10  14  8
10  15  8
14  17  8
15  18  8
17  19  8
18  19  8
2  11  8
2  12  8
3  11  8
3  16  8
4  13  8
4  16  8
8  12  8
9  11  8
9  13  8

$$$$
