68219514
  -OEChem-04252404162D

 39 40  0     1  0  0  0  0  0999 V2000
    2.9968    5.2780    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377   -2.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345   -3.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657   -4.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.7283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -0.5150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    1.0238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867   -0.2362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779    3.5554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -1.5150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2558   -2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -3.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9467   -3.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3590   -3.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    1.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590    1.8329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7657    2.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    4.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -1.2335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222   -2.3550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658   -1.5658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591   -2.9569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344   -2.9569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283   -3.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450   -4.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8454   -0.1188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1511   -3.7980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    1.2665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797    2.3997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1964    3.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2259    0.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578   -0.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -5.2780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    3.4906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0986    4.1223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153    4.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
 12  3  1  6  0  0  0
  3 29  1  0  0  0  0
  4 14  1  0  0  0  0
  4 35  1  0  0  0  0
 18  5  1  6  0  0  0
  5 37  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 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 36  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 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68219514

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
314

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAgAAAAAAAAAAAAAAAWJAAAAAAAAAAAAAAAABgAAAHgAwCAAACBzhlgYFsBfMFgCgAQZhZAQAgC0xEKABUIA4WAiDfAJAyAEeQAAPEALTUCCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,5R)-5-[5-amino-4-[(1R)-1-hydroxy-2-(iodomethylamino)ethyl]-1-imidazolyl]-2-(hydroxymethyl)-3-oxolanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>S</I>,5<I>R</I>)-5-[5-amino-4-[(1<I>R</I>)-1-hydroxy-2-(iodomethylamino)ethyl]imidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol

> <PUBCHEM_IUPAC_NAME>
(2R,3S,5R)-5-[5-amino-4-[(1R)-1-hydroxy-2-(iodomethylamino)ethyl]imidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H19IN4O4/c12-4-14-2-7(19)10-11(13)16(5-15-10)9-1-6(18)8(3-17)20-9/h5-9,14,17-19H,1-4,13H2/t6-,7+,8+,9+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FIOSFKMHJQLTBS-JQCXWYLXSA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
398.04510

> <PUBCHEM_MOLECULAR_FORMULA>
C11H19IN4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
398.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1N2C=NC(=C2N)C(CNCI)O)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](O[C@H]1N2C=NC(=C2N)[C@@H](CNCI)O)CO)O

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.04510

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

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

$$$$