46903953
  -OEChem-05102402272D

 59 61  0     1  0  0  0  0  0999 V2000
    6.2224   -3.0802    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.5740   -0.8195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0802    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3435    0.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4978   -1.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9566   -1.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4566    0.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9566    0.1044    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0532    1.4765    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.6501    1.4109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7262    1.0283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5740    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0191    1.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9566    0.1044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6501    2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6501   -1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262   -0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4566    0.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4566   -0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461    2.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8020   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944    0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8902   -1.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9805   -2.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801    1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181   -2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    2.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    2.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1656    1.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1181    0.9073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1887    1.1092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6549    1.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270    2.0910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7571    2.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6466   -0.4326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2701    2.4109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6501    3.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0301    2.4109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5643    1.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740    1.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9197   -1.0716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7666   -1.2986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9936   -0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8539    2.5393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840    2.7456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3775   -2.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955    0.6711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339   -0.0883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3932    0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3201   -1.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0638   -3.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7666    1.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335    3.2308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597    0.5205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949    0.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494    1.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 29  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 55  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  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 32  1  0  0  0  0
 11 13  1  6  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 25  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  2  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 26  2  0  0  0  0
 23 53  1  0  0  0  0
 24 26  1  0  0  0  0
 24 54  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  2  0  0  0  0
 28 57  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46903953

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
679

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQBAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAWAAABQAAAHwRASAABrTzh2A4yB4MABgKAAiBCAHDCCBAgIAQIiBoODKgONiKEsRuHeCjmwBGYqheQwAAOAAEAAIAAIAAAAgABAABAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[(4<I>S</I>,5<I>S</I>)-8-bromo-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-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>
(2S)-2-[(4S,5S)-8-bromo-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28BrFN2O4S/c1-15-11-26(16(2)14-27)31(28,29)22-8-7-18(23)10-20(22)30-21(15)13-25(3)12-17-5-4-6-19(24)9-17/h4-10,15-16,21,27H,11-14H2,1-3H3/t15-,16-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XKQPQQIDJYHFHG-CKJXQJPGSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
514.09372

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28BrFN2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
515.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)OC1CN(C)CC3=CC(=CC=C3)F)C(C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)CC3=CC(=CC=C3)F)[C@@H](C)CO

> <PUBCHEM_CACTVS_TPSA>
78.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
514.09372

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  13  6
14  19  6
16  17  8
16  21  8
17  23  8
21  24  8
23  26  8
24  26  8
25  27  8
25  28  8
27  29  8
28  30  8
29  31  8
30  31  8

$$$$