447268
  -OEChem-10101305032D

 35 37  0     1  0  0  0  0  0999 V2000
    8.0405    2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2992    0.9176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.9115    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783   -1.8548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5763    0.7395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3701    1.7180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7094    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3758    1.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    0.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0588    1.1289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489    2.2972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480   -0.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0730   -0.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5057    2.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864    2.0169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.3249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.7926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1416   -0.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9344   -0.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8499    3.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8652    0.6644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 30  1  0  0  0  0
  2 13  1  0  0  0  0
  2 32  1  0  0  0  0
  3 18  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 34  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
  8 20  1  0  0  0  0
  9 11  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 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
447268

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
389

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAWLAAAAgAAAAAAAAAEABgAAAHgAQCAAADRzhngYtwJPJkgCoAxV3dACCgCE3ECAB2aGoVNgKcHrA3fGURYhngADYyUY4AQAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-1-pyrrolidinyl]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME>
7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[[(3R,4R)-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-yl]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[[(3R,4R)-3-hydroxy-4-methylol-pyrrolidino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AFNHHLILYQEHKK-BDAKNGLRSA-N

> <PUBCHEM_XLOGP3_AA>
-1.1

> <PUBCHEM_EXACT_MASS>
264.12224

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
264.28044

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(CN1CC2=CNC3=C2NC=NC3=O)O)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](CN1CC2=CNC3=C2NC=NC3=O)O)CO

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.12224

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
14  15  8
14  16  8
15  17  8
17  18  8
5  16  8
5  17  8
6  15  8
6  19  8
7  18  8
7  19  8
8  13  5

$$$$