60183616
  -OEChem-05082407272D

 54 57  0     1  0  0  0  0  0999 V2000
    6.3301   -0.5581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8958   -0.2762    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.5581    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    0.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -1.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6685    0.9461    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -0.0581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.9419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6603   -0.0581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6685   -0.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3742    1.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3406    1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6014    0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0463    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0127    1.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5679    0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2736    0.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8786    1.7634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8786   -0.8796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6668   -0.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2885   -0.0631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    1.9169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.9169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    1.5245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    0.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6351    2.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8656    2.0092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8846    2.7049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7296   -0.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8728    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.5950    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  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  1  0  0  0
 11 12  1  0  0  0  0
 11 32  1  1  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  1  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60183616

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
668

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYBAAAAAAAAAAAAAAABYAAAAAAA0YIAAAAAWAAABQAAAHwQQQAAADDzh2A4yB4NABAKAAiBCAHDCCBAgIAAIiJgODIgOJiKEsRuHMChk0BGYqAewwAAOAIAAAAAAAAABAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[(1S,3R,6S)-7-[(2,5-difluorophenyl)methyl]-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]-4-methoxy-benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[(1S,3R,6S)-7-[(2,5-difluorophenyl)methyl]-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]-4-methoxybenzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[(1<I>S</I>,3<I>R</I>,6<I>S</I>)-7-[(2,5-difluorophenyl)methyl]-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]-4-methoxybenzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[[(1S,3R,6S)-7-[(2,5-difluorophenyl)methyl]-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]-4-methoxybenzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[(1S,3R,6S)-7-[[2,5-bis(fluoranyl)phenyl]methyl]-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]-4-methoxy-benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[(1S,3R,6S)-7-(2,5-difluorobenzyl)-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]-4-methoxy-benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24F2N2O4S/c1-28-16-3-6-18(7-4-16)30(26,27)24-11-17-5-9-20-21(29-17)13-25(20)12-14-10-15(22)2-8-19(14)23/h2-4,6-8,10,17,20-21,24H,5,9,11-13H2,1H3/t17-,20+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SGCPTVLTSUUGJN-QMMLZNLJSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
438.14248475

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24F2N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
438.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)S(=O)(=O)NCC2CCC3C(O2)CN3CC4=C(C=CC(=C4)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)S(=O)(=O)NC[C@H]2CC[C@H]3[C@@H](O2)CN3CC4=C(C=CC(=C4)F)F

> <PUBCHEM_CACTVS_TPSA>
76.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.14248475

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  31  5
11  32  5
15  17  5
18  19  8
18  20  8
19  22  8
20  21  8
21  24  8
22  24  8
23  25  8
23  26  8
25  27  8
26  28  8
27  29  8
28  29  8

$$$$