68944665
  -OEChem-04262411552D

 46 48  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
    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
    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  1  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  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  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
   10.6365   -2.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5514   -2.5003    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
    3.1894    3.6584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2768   -1.8844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4844   -1.7985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1892   -3.3333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9816   -3.4192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8017   -3.0675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1186   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3011   -1.9331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
 12  3  1  1  0  0  0
  3 32  1  0  0  0  0
 13  4  1  1  0  0  0
  4 33  1  0  0  0  0
  5 15  1  0  0  0  0
 19  6  1  1  0  0  0
  6 39  1  0  0  0  0
 11  7  1  6  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  2  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 35  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  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
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68944665

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
445

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABAAAAAAAAAAAAAAAAAAWJAAAAAAAAABAAAAACBgAAAHgQQCAAACBzl1gaHsBfMFgKgAQZhZAQAgC0xEKABUIA4WAiDfAJAyAEeQAAPAALTUCDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-propanesulfenic acid

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22N4O5S/c1-2-3-24-22-5-9-11(20)12(21)14(23-9)18-7-17-10-8(19)4-15-6-16-13(10)18/h6-9,11-12,14,19-21H,2-5H2,1H3,(H,15,16)/t8-,9?,11-,12-,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BPIAKDDDVNALMB-KOOAPRSZSA-N

> <PUBCHEM_XLOGP3>
-1.7

> <PUBCHEM_EXACT_MASS>
358.13109099

> <PUBCHEM_MOLECULAR_FORMULA>
C14H22N4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
358.42

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCSOCC1C(C(C(O1)N2C=NC3=C2NC=NCC3O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCSOCC1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2NC=NC[C@H]3O)O)O

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.13109099

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
14  15  3
16  17  8
12  3  5
13  4  5
19  6  5
11  7  6
7  16  8
7  18  8
8  17  8
8  18  8

$$$$