52085347
  -OEChem-04262419212D

 46 48  0     1  0  0  0  0  0999 V2000
    3.2601    1.7011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8811    3.8378    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086    1.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223   -0.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.1622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    1.1101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    1.4702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2601    1.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144    0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -2.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7496    2.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517    1.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4438    2.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6028    1.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1869    3.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1380    3.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -0.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087    0.0593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182    1.8851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344    1.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -1.0278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -1.0278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.6478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -2.6478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3560    2.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6207    3.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1431    2.3195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -3.8378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -4.4578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   -3.8378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8541    3.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7317    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0580    4.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9356    1.9989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 27  1  0  0  0  0
 11  4  1  6  0  0  0
  4 21  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 30  1  0  0  0  0
 12 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52085347

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
570

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBgAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHwQQAAAADBzl2A6yxoPABAiMAiVSUAKCCABhIggIiIFObIgOZiLEsZ+XOCjk1hHY6AeQwAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-(4-fluorophenoxy)-N-[[3-(p-tolyl)-2-thioxo-thiazol-4-yl]methyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-(4-fluorophenoxy)-N-[[3-(4-methylphenyl)-2-sulfanylidene-4-thiazolyl]methyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-(4-fluorophenoxy)-<I>N</I>-[[3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-4-yl]methyl]propanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-2-(4-fluorophenoxy)-N-[[3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-4-yl]methyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-(4-fluoranylphenoxy)-N-[[3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-4-yl]methyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-(4-fluorophenoxy)-N-[[3-(p-tolyl)-2-thioxo-4-thiazolin-4-yl]methyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19FN2O2S2/c1-13-3-7-16(8-4-13)23-17(12-27-20(23)26)11-22-19(24)14(2)25-18-9-5-15(21)6-10-18/h3-10,12,14H,11H2,1-2H3,(H,22,24)/t14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MVTXDNPZOWBQIT-AWEZNQCLSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
402.08719836

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19FN2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)N2C(=CSC2=S)CNC(=O)C(C)OC3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)N2C(=CSC2=S)CNC(=O)[C@H](C)OC3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
99

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.08719836

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1  12  8
1  14  8
10  15  8
10  16  8
15  18  8
16  19  8
17  18  8
17  19  8
21  23  8
21  24  8
23  25  8
24  26  8
25  27  8
26  27  8
11  4  6
6  14  8
6  8  8
8  12  8

$$$$