71188820
  -OEChem-04252422162D

 38 40  0     1  0  0  0  0  0999 V2000
    5.6589   -0.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032   -2.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5987   -3.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4524    3.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126   -0.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9434    0.7599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138    0.4498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514    2.3694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    1.5803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2493   -0.1921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1994   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -1.5042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2441   -1.8101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9987    1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9319   -2.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250    2.6968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5310    1.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    2.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    0.6772    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6892    0.2449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8158   -0.5710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3303    0.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7495   -1.2246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314   -1.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855   -2.4673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5486   -3.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888    3.1374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1510    1.5587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487   -0.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    3.0991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452    2.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    0.7497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5704   -1.8443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906    1.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4052   -4.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0061    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 34  1  0  0  0  0
  3 16  1  0  0  0  0
  3 36  1  0  0  0  0
 17  4  1  1  0  0  0
  4 37  1  0  0  0  0
  5 20  1  0  0  0  0
  5 38  1  0  0  0  0
 10  6  1  1  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 30  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 35  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 16  1  1  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71188820

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
349

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAWJAAAAAAAAABYAAAACxgAAAHgAQCAAACBzhlgYFsBfMFgCgAQZhZAQAgC0xEKABUIA4WAmDfAJAyAEeQAAPEALTUCCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R)-3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5,6,7,8-tetrahydro-4H-imidazo[4,5-d][1,3]diazepine-5,8-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R)-3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-5,6,7,8-tetrahydro-4H-imidazo[4,5-d][1,3]diazepine-5,8-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>R</I>)-3-[(2<I>R</I>,5<I>R</I>)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6,7,8-tetrahydro-4<I>H</I>-imidazo[4,5-d][1,3]diazepine-5,8-diol

> <PUBCHEM_IUPAC_NAME>
(8R)-3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6,7,8-tetrahydro-4H-imidazo[4,5-d][1,3]diazepine-5,8-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R)-3-[(2R,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5,6,7,8-tetrahydro-4H-imidazo[4,5-d][1,3]diazepine-5,8-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R)-3-[(2R,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-5,6,7,8-tetrahydro-4H-imidazo[4,5-d][1,3]diazepine-5,8-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18N4O5/c16-3-7-5(17)1-8(20-7)15-4-13-9-6(18)2-12-11(19)14-10(9)15/h4-8,11-12,14,16-19H,1-3H2/t5?,6-,7-,8-,11?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DYICAYKBPUTDSF-RHMRFRTESA-N

> <PUBCHEM_XLOGP3_AA>
-2.2

> <PUBCHEM_EXACT_MASS>
286.12771969

> <PUBCHEM_MOLECULAR_FORMULA>
C11H18N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
286.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1N2C=NC3=C2NC(NCC3O)O)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H](O[C@@H](C1O)CO)N2C=NC3=C2NC(NC[C@H]3O)O

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.12771969

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  16  5
14  15  8
12  2  3
17  4  5
20  5  3
10  6  5
6  14  8
6  18  8
8  15  8
8  18  8

$$$$