45281130
  -OEChem-05132421182D

 44 47  0     1  0  0  0  0  0999 V2000
    4.6783   -3.2786    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2297    0.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917    1.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735    3.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -3.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -4.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0797    1.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414    2.3319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.7186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9920    2.0213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.4738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9948    3.6393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    3.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.4382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6917    1.2482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2809    2.0562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2314    1.7455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9674   -0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0432    3.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5812    2.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5812    2.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7158   -0.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4093    0.6963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6687    2.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1355    2.3581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -1.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -0.5997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -0.2571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826    1.7874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673    3.1377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422    3.6972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7027    3.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7736    4.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
 15  3  1  1  0  0  0
  3 36  1  0  0  0  0
 16  4  1  1  0  0  0
  4 37  1  0  0  0  0
  7 28  2  0  0  0  0
  8 10  1  0  0  0  0
 17  8  1  6  0  0  0
  8 20  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 35  1  0  0  0  0
 10 23  2  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 12 23  1  0  0  0  0
 13 28  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  6  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  2  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45281130

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
757

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABAAAAAAAAAAAAAAAAAAWJEAAAwAAAAAAAAAEABwAAAHgQYSAAADBTh2wY1EYbIFgKqAiNzNHDSgBsygKAdyJioBJiLeKKAmTGfYAhvmAKbiAewkAIOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2R,3R,4S,5R)-5-[[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]methyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2R,3R,4S,5R)-5-[[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]methyl]-3,4-dihydroxy-2-oxolanyl]-1,2,4-triazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-5-[[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-[(2R,3R,4S,5R)-5-[[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2R,3R,4S,5R)-5-[[[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]amino]methyl]-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2R,3R,4S,5R)-5-[[(1,1-diketo-1,2-benzothiazol-3-yl)amino]methyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16N6O6S/c16-12(24)14-18-6-21(19-14)15-11(23)10(22)8(27-15)5-17-13-7-3-1-2-4-9(7)28(25,26)20-13/h1-4,6,8,10-11,15,22-23H,5H2,(H2,16,24)(H,17,20)/t8-,10-,11-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HBBKFRJKDMHLNT-ORXWAGORSA-N

> <PUBCHEM_XLOGP3>
-1.5

> <PUBCHEM_EXACT_MASS>
408.08520342

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16N6O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
408.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=NS2(=O)=O)NCC3C(C(C(O3)N4C=NC(=N4)C(=O)N)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=NS2(=O)=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC(=N4)C(=O)N)O)O

> <PUBCHEM_CACTVS_TPSA>
190

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.08520342

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10  23  8
12  20  8
12  23  8
14  18  6
21  22  8
21  24  8
22  25  8
24  26  8
25  27  8
26  27  8
15  3  5
16  4  5
8  10  8
17  8  6
8  20  8

$$$$