171
  -OEChem-05132407592D

 22 23  0     0  0  0  0  0  0999 V2000
    4.2690    1.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -1.2701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704    1.4961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    0.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919    1.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848   -0.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738   -1.8594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3713    1.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781    1.3772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5630    2.0854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7845    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
171

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
264

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjoAAAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAEABgAAAHgAQAAAADADBmgQtsJLJkACoAhN3dACCgCm1ACAB2aEoRNiIIFhAzYEEAYhIAALAQWAEAAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-5-(aminomethyl)-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-5-(aminomethyl)-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-5-(aminomethyl)-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME>
2-amino-5-(aminomethyl)-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(aminomethyl)-2-azanyl-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-5-(aminomethyl)-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
MEYMBLGOKYDGLZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.9

> <PUBCHEM_EXACT_MASS>
179.08070993

> <PUBCHEM_MOLECULAR_FORMULA>
C7H9N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
179.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C2=C(N1)NC(=NC2=O)N)CN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C2=C(N1)NC(=NC2=O)N)CN

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
179.08070993

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2  10  8
2  9  8
3  13  8
3  9  8
4  12  8
4  13  8
7  12  8
7  8  8
7  9  8
8  10  8

$$$$