71188819
  -OEChem-05132404012D

 40 41  0     1  0  0  0  0  0999 V2000
    5.1060   -1.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0028   -3.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340   -4.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327    2.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150    0.0631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4150    1.6019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    0.3419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    4.1335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150   -0.9369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7240   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4150   -2.4758    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4150   -2.4758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8272   -3.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150    1.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    2.4110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2340    3.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4675   -0.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2904   -1.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0340   -0.9878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274   -2.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8027   -2.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966   -2.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132   -3.6315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3137    0.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194   -3.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751    1.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -0.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480    2.9778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6647    3.7705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696   -4.6999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683    2.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984    4.6999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296    4.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
 18  4  1  6  0  0  0
  4 37  1  0  0  0  0
  5 20  1  0  0  0  0
  5 40  1  0  0  0  0
 10  6  1  1  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 31  1  0  0  0  0
  9 19  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  1  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71188819

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
311

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAWJAAAAAAAAAAAAAAAABgAAAHgAQCAAACBzhlgYFsBfMFgCgAQZhZAQAgC0xEKABUIA4WAmDfAJAyAEeQAAPEALTUCCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,5R)-5-[4-[(1R)-2-amino-1-hydroxy-ethyl]-5-(hydroxymethylamino)imidazol-1-yl]-2-(hydroxymethyl)tetrahydrofuran-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,5R)-5-[4-[(1R)-2-amino-1-hydroxyethyl]-5-(hydroxymethylamino)-1-imidazolyl]-2-(hydroxymethyl)-3-oxolanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,5<I>R</I>)-5-[4-[(1<I>R</I>)-2-amino-1-hydroxyethyl]-5-(hydroxymethylamino)imidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol

> <PUBCHEM_IUPAC_NAME>
(2R,5R)-5-[4-[(1R)-2-amino-1-hydroxyethyl]-5-(hydroxymethylamino)imidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,5R)-5-[4-[(1R)-2-azanyl-1-oxidanyl-ethyl]-5-(hydroxymethylamino)imidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,5R)-5-[4-[(1R)-2-amino-1-hydroxy-ethyl]-5-(methylolamino)imidazol-1-yl]-2-methylol-tetrahydrofuran-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20N4O5/c12-2-7(19)10-11(14-5-17)15(4-13-10)9-1-6(18)8(3-16)20-9/h4,6-9,14,16-19H,1-3,5,12H2/t6?,7-,8-,9-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PMHNMLXEACHZKR-FUZJYRNYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.1

> <PUBCHEM_EXACT_MASS>
288.14336975

> <PUBCHEM_MOLECULAR_FORMULA>
C11H20N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
288.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1N2C=NC(=C2NCO)C(CN)O)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H](O[C@@H](C1O)CO)N2C=NC(=C2NCO)[C@@H](CN)O

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.14336975

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
13  14  5
15  16  8
12  2  3
18  4  6
10  6  5
6  15  8
6  17  8
7  16  8
7  17  8

$$$$