68941123
  -OEChem-04262405082D

 38 40  0     1  0  0  0  0  0999 V2000
    7.0848   -3.2965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3888   -0.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -1.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    3.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328    0.5523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    2.1617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    0.2422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387   -0.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8483   -1.2069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4335   -2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855   -1.7119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1926   -2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881    0.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931    1.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    1.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144    2.4891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4384    2.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8920   -3.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786    0.0372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650   -1.7584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -2.3260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6838   -2.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389   -1.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7880   -2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4662   -1.7459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404    1.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366   -1.7395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006    2.6910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381   -0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    2.8914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346    2.4124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404   -0.0133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    3.8869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5259   -4.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3924   -4.2529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2580   -3.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
 10  3  1  1  0  0  0
  3 29  1  0  0  0  0
 17  4  1  1  0  0  0
  4 35  1  0  0  0  0
  9  5  1  6  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 31  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  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  6  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68941123

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
373

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsABAAAAAAAAAAAAAAAAAAWJAAAAAAAAABAAAAACBgAAAHgQQCAAACBzl1gaHsBfMFgigAQZhZAQAgC0xELABUIA4WAiDfAJgyAEeQAAPAALTUCCwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18N4O3S/c1-20-4-7-2-8(17)12(19-7)16-6-15-10-9(18)3-13-5-14-11(10)16/h5-9,12,17-18H,2-4H2,1H3,(H,13,14)/t7-,8+,9+,12+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NNOFPNHOHSKLNA-FNOROQBZSA-N

> <PUBCHEM_XLOGP3>
-1.3

> <PUBCHEM_EXACT_MASS>
298.10996162

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
298.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSCC1CC(C(O1)N2C=NC3=C2NC=NCC3O)O

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

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.10996162

> <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>
12  13  6
14  15  8
10  3  5
17  4  5
5  14  8
5  16  8
9  5  6
6  15  8
6  16  8

$$$$