70445447
  -OEChem-05052418352D

 35 37  0     1  0  0  0  0  0999 V2000
    3.8483   -1.4321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3888   -0.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213   -3.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1075   -2.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    3.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328    0.3238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    1.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    0.0137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387   -0.6282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8483   -1.4353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4335   -2.2463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3855   -1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1926   -2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881    0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931    1.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144    2.2606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4384    2.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    0.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786   -0.1913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650   -1.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8704   -2.6861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389   -1.6607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -2.9600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5376   -3.0459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404    1.1225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782    2.7012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5347   -3.6584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381   -0.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    2.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346    2.1840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6079   -2.4931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404   -0.2417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    3.6584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
 12  3  1  1  0  0  0
  3 29  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
 18  5  1  1  0  0  0
  5 35  1  0  0  0  0
 10  6  1  6  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 30  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  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
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  6  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70445447

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
387

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAEAAAAAAAAAAAAAAAAAWJAAAAAAAAABAAAAACBgAAAHgIQCAAACB/hlkYFsBfMFgCgAQZhZAQAgC0xEKABUIA4WwiDfAJByAFeQAAPAALTUCCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R)-3-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R)-3-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>R</I>)-3-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4<I>H</I>-imidazo[4,5-d][1,3]diazepin-8-ol

> <PUBCHEM_IUPAC_NAME>
(8R)-3-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R)-3-[(2R,3S,4R,5R)-3-chloranyl-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R)-3-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H15ClN4O4/c12-7-9(19)6(2-17)20-11(7)16-4-15-8-5(18)1-13-3-14-10(8)16/h3-7,9,11,17-19H,1-2H2,(H,13,14)/t5-,6-,7+,9-,11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JYWSHPMZFVPRRF-LGPRWUOZSA-N

> <PUBCHEM_XLOGP3>
-1.8

> <PUBCHEM_EXACT_MASS>
302.0781827

> <PUBCHEM_MOLECULAR_FORMULA>
C11H15ClN4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
302.71

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C2=C(NC=N1)N(C=N2)C3C(C(C(O3)CO)O)Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](C2=C(NC=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)Cl)O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.0781827

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
11  1  6
13  14  6
15  16  8
12  3  5
18  5  5
10  6  6
6  15  8
6  17  8
7  16  8
7  17  8

$$$$