68938071
  -OEChem-04242419562D

 39 41  0     1  0  0  0  0  0999 V2000
    8.9146   -2.7174    0.0000 S   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  0  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
    9.8294   -2.3137    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
    4.3889   -1.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862   -1.8487    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
    5.5347   -3.6584    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
    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
    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
   10.0798   -2.8809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3967   -2.0633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5791   -1.7464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 21  1  0  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 30  1  0  0  0  0
  4 14  1  0  0  0  0
 18  5  1  1  0  0  0
  5 36  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 32  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 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  6  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68938071

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
388

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABAAAAAAAAAAAAAAAAAAWJAAAAAAAAABAAAAACBgAAAHgQQCAAACBzhlgaHsBfMFgKgAQZhZAQAgC0xEKABUIA4WAiDfAJAyAEeQAAPAALTUCCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
methanesulfenic acid [(2R,3S,5R)-3-hydroxy-5-[(8R)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]-2-oxolanyl]methyl ester

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R)-3-[(2R,4S,5R)-5-(methylsulfanyloxymethyl)-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,4S,5R)-4-hydroxy-5-[(methylthio)oxymethyl]tetrahydrofuran-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18N4O4S/c1-21-19-4-9-7(17)2-10(20-9)16-6-15-11-8(18)3-13-5-14-12(11)16/h5-10,17-18H,2-4H2,1H3,(H,13,14)/t7-,8+,9+,10+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DTRUATAYWYHATE-SGIHWFKDSA-N

> <PUBCHEM_XLOGP3>
-1.7

> <PUBCHEM_EXACT_MASS>
314.10487624

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
314.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSOCC1C(CC(O1)N2C=NC3=C2NC=NCC3O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSOC[C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C2NC=NC[C@H]3O)O

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.10487624

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  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

$$$$