252
 Wcorina  10100417233D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 30 31  0     1  0  0  0  0  0999 V2000
   -0.0173    1.4248    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614   -1.9398    1.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405   -3.2305   -1.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -0.1085   -3.5655 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -1.2167   -1.1196 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006   -1.5621   -4.5427 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -3.1095   -3.2180 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038   -3.0089   -5.4861 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7074   -0.4901   -1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -0.1164   -2.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.5109    1.2415 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2055   -1.1083   -3.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.6685   -2.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -0.0175    2.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053   -2.7076   -2.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8146   -2.5626   -4.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205   -0.3814    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876    0.8749   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873   -0.8456   -2.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647   -0.1336    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    0.5719   -4.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531   -0.3786    3.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    1.0724    2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967   -0.3948    2.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453   -1.1748   -5.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    1.8301    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165   -2.3450    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390   -2.6140   -6.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569   -3.7199   -5.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 26  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
252

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
454

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAACAAAAAHgAQCAAACBzhgAYDAALAAgCoAQVwdASAAAEAAAABAIC4AECBUAIAgAAEQAAOAAIBAEAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-6-(1,2-dihydroxypropyl)-7,8-dihydro-1H-pteridin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-6-(1,2-dihydroxypropyl)-7,8-dihydro-1H-pteridin-4-one

> <PUBCHEM_IUPAC_NAME>
2-amino-6-(1,2-dihydroxypropyl)-7,8-dihydro-1H-pteridin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-6-[1,2-bis(oxidanyl)propyl]-7,8-dihydro-1H-pteridin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-6-(1,2-dihydroxypropyl)-7,8-dihydro-1H-pteridin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)

> <PUBCHEM_IUPAC_INCHIKEY>
FEMXZDUTFRTWPE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.2

> <PUBCHEM_EXACT_MASS>
239.101839

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
239.23122

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C1=NC2=C(NC1)NC(=NC2=O)N)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(C1=NC2=C(NC1)NC(=NC2=O)N)O)O

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
239.101839

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
128

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  3
13  14  8
14  16  8
12  2  3
6  13  8
6  17  8
7  16  8
7  17  8

$$$$