46903543
  -OEChem-04252423202D

 68 71  0     1  0  0  0  0  0999 V2000
    9.1257    0.2035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7251   -0.6791    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8952    1.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0496   -0.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5084   -0.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0084    1.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5084    1.1273    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6049    2.4995    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    2.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2018    2.4339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2779    2.0512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1257    2.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5084    1.1273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5708    2.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2018    3.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2018   -0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0084    1.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0084    0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3537   -1.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4419   -0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461    1.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5698   -1.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5322   -1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318    2.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742   -2.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    1.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    3.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518   -1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9009   -3.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    1.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588    3.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -2.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1052   -3.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828   -3.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7173    2.7784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698    1.9303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    2.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2066    2.6659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1984    0.5904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    3.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    3.3202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8218    3.4339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2018    4.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5818    3.4339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1160    2.6040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4257    2.2054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4714   -0.0487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3184   -0.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5453    0.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9292   -1.4404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4056    3.5622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358    3.7685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718   -0.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7472    1.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856    0.9347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9449    1.3731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6155   -2.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3184    2.5303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114    1.5435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852    4.2538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727   -3.2887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    1.1242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204    3.8345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842   -2.0372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1837   -4.2699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894   -3.6442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 30  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 60  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 32  2  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  1  0  0  0
 10 37  1  0  0  0  0
 11 14  1  1  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  1  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 25  2  0  0  0  0
 20 52  1  0  0  0  0
 21 26  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 24  2  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 59  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 28 61  1  0  0  0  0
 29 33  2  0  0  0  0
 29 62  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  0  0  0  0
 31 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 34 36  1  0  0  0  0
 34 66  1  0  0  0  0
 35 36  2  0  0  0  0
 35 67  1  0  0  0  0
 36 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46903543

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
790

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OQBAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAWAAAB0AAAHwQASAAADTzh2g4+h5MIFgKgAjBnRHDCiDAxIiAI2Do+bJgONmLEsZuHeCjmwBHY6AeQwPAOkAABAAAAIAAgAAIAAABAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-[(4S,5R)-8-(2-fluorophenyl)-4-methyl-5-[[methyl(4-pyridylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[(4S,5R)-8-(2-fluorophenyl)-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-2-yl]-1-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-[(4<I>S</I>,5<I>R</I>)-8-(2-fluorophenyl)-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3<I>H</I>-6,1&lambda;<SUP>6</SUP>,2-benzoxathiazocin-2-yl]propan-1-ol

> <PUBCHEM_IUPAC_NAME>
(2R)-2-[(4S,5R)-8-(2-fluorophenyl)-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-[(4S,5R)-8-(2-fluorophenyl)-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-bis(oxidanylidene)-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[(4S,5R)-8-(2-fluorophenyl)-1,1-diketo-4-methyl-5-[[methyl(4-pyridylmethyl)amino]methyl]-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H32FN3O4S/c1-19-15-31(20(2)18-32)36(33,34)27-9-8-22(23-6-4-5-7-24(23)28)14-25(27)35-26(19)17-30(3)16-21-10-12-29-13-11-21/h4-14,19-20,26,32H,15-18H2,1-3H3/t19-,20+,26-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BDZXWMZQBJFLSO-UNVFRBQDSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
513.20975585

> <PUBCHEM_MOLECULAR_FORMULA>
C27H32FN3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
513.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)OC1CN(C)CC4=CC=NC=C4)C(C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO

> <PUBCHEM_CACTVS_TPSA>
91.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
513.20975585

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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  15  5
11  14  5
13  19  5
16  17  8
16  20  8
17  22  8
20  25  8
22  24  8
24  25  8
26  28  8
26  29  8
27  30  8
27  31  8
28  32  8
29  33  8
30  34  8
31  35  8
34  36  8
35  36  8
9  32  8
9  33  8

$$$$