644711
  -OEChem-05062417072D

 51 53  0     0  0  0  0  0  0999 V2000
    4.1254    0.2378    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.1100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    3.9966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    4.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -5.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    2.8739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223   -1.5222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132   -0.5712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    2.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    4.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    3.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    4.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    5.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    5.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132   -3.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132   -2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132   -0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472   -3.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793   -3.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472   -4.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1537    4.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793   -4.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132   -5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1482    5.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024    2.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473    2.8285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    0.8047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629    1.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    3.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    4.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    4.3226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    5.9719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1969    5.5286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5521    5.0601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162   -4.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132   -5.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2130    4.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7648    5.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0834    5.6312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -6.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -6.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1012   -6.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 23  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 27  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 13  2  0  0  0  0
  6 17  2  0  0  0  0
  7 26  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  2  0  0  0  0
 10 23  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 28  2  0  0  0  0
 25 41  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644711

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
593

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQIAAAADAzl2g6yzoMABEiqAiXyWACSCABtIhAaiCGubNgOJrLEtbuPMShkzhHY6Yf6yDCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-(4-fluoro-N-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-fluoro-N-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]-1-oxoethyl]anilino)acetic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-(4-fluoro-<I>N</I>-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-(4-fluoro-N-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[(4-fluorophenyl)-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanoyl]amino]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-fluoro-N-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]acetyl]anilino)acetic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20FN3O5S/c1-3-29-19(27)12-25(16-9-7-15(22)8-10-16)18(26)13-31-21-24-23-20(30-21)14-5-4-6-17(11-14)28-2/h4-11H,3,12-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZWUDKHJUAKYIJY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
445.11077008

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20FN3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
445.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CN(C1=CC=C(C=C1)F)C(=O)CSC2=NN=C(O2)C3=CC(=CC=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CN(C1=CC=C(C=C1)F)C(=O)CSC2=NN=C(O2)C3=CC(=CC=C3)OC

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.11077008

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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
11  15  8
11  16  8
15  18  8
16  19  8
18  20  8
19  20  8
21  24  8
21  25  8
24  26  8
25  28  8
26  29  8
28  29  8
4  22  8
4  23  8
9  10  8
9  22  8

$$$$