71171259
  -OEChem-05072409402D

 39 41  0     1  0  0  0  0  0999 V2000
    8.1075   -2.1270    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
    3.8483   -1.4321    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
    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  3  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  3  0  0  0  0  0  0  0  0  0
    6.3855   -1.9404    0.0000 C   0  0  3  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  3  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
    8.9146   -2.7174    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
    3.5366   -1.9680    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
    8.5485   -3.2178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4150   -3.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2806   -2.2170    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
  1 14  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
 11  3  1  6  0  0  0
  3 29  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  1  0  0  0  0
  5 39  1  0  0  0  0
  6 10  1  0  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
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  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 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 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71171259

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
402

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABAAAAAAAAAAAAAAAAAAWJAAAAAAAAABAAAAACBgAAAHgQQCAAACBzl1gaHsBfMFgigAQZhZAQAgC0xELABUIA4WAiDfAJgyAEeQAAPAALTUCCwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-2-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-[(methylthio)methyl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>)-2-(8-hydroxy-7,8-dihydro-4<I>H</I>-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(3S)-2-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S)-2-(methylsulfanylmethyl)-5-(8-oxidanyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-2-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-[(methylthio)methyl]tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18N4O4S/c1-21-3-7-9(18)10(19)12(20-7)16-5-15-8-6(17)2-13-4-14-11(8)16/h4-7,9-10,12,17-19H,2-3H2,1H3,(H,13,14)/t6?,7?,9?,10-,12?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QLPPCUVJNCMYFD-PGNLQVOXSA-N

> <PUBCHEM_XLOGP3>
-2.3

> <PUBCHEM_EXACT_MASS>
314.10487624

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
314.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSCC1C(C(C(O1)N2C=NC3=C2NC=NCC3O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSCC1C([C@@H](C(O1)N2C=NC3=C2NC=NCC3O)O)O

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.10487624

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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  3
15  16  8
11  3  6
12  4  3
18  5  3
10  6  3
6  15  8
6  17  8
7  16  8
7  17  8

$$$$