55936054
  -OEChem-04242408572D

 51 53  0     1  0  0  0  0  0999 V2000
    4.3511    3.0717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010   -1.1825    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690   -5.7213    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    3.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    2.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    0.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.3078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010   -6.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    2.2627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132   -0.3734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9920   -2.1335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    1.3491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7634    3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    4.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    3.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010   -1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    5.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    4.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010   -2.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010   -3.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100   -2.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350   -4.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670   -4.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350   -5.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670   -5.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010   -5.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    7.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670   -7.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    1.4139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555    2.3275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    1.8612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211    1.1798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    0.6280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    4.8591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    3.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966   -0.4382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    6.1697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    4.5204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997   -2.3251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981   -3.9113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2040   -3.9113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2040   -5.5313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    6.9691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    7.7877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403    7.4735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3570   -7.7582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2040   -7.5313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9770   -6.6844    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  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 27  1  0  0  0  0
  6 15  2  0  0  0  0
  7 21  1  0  0  0  0
  7 30  1  0  0  0  0
  8 29  1  0  0  0  0
  8 31  1  0  0  0  0
 12  9  1  6  0  0  0
  9 33  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 39  1  0  0  0  0
 11 18  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  2  0  0  0  0
 17 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 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>
55936054

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
699

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQBgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQQQAAADCzF3g6zl5LIFAqsAyVydHDC+LlhKjkJiL22LJiMZqKkuRuUMChs0RMIqCeQ0IMOIIAAAAAAAABBAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-N-[4-(3-fluoro-4-methoxy-phenyl)thiazol-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-N-[4-(3-fluoro-4-methoxyphenyl)-2-thiazolyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-<I>N</I>-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-N-[4-(3-fluoranyl-4-methoxy-phenyl)-1,3-thiazol-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-N-[4-(3-fluoro-4-methoxy-phenyl)thiazol-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20FN3O5S2/c1-12(24-31(26,27)15-7-5-14(28-2)6-8-15)19(25)23-20-22-17(11-30-20)13-4-9-18(29-3)16(21)10-13/h4-12,24H,1-3H3,(H,22,23,25)/t12-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FHGCKRYSOUIFSF-LBPRGKRZSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
465.08284126

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20FN3O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
465.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC1=NC(=CS1)C2=CC(=C(C=C2)OC)F)NS(=O)(=O)C3=CC=C(C=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)NC1=NC(=CS1)C2=CC(=C(C=C2)OC)F)NS(=O)(=O)C3=CC=C(C=C3)OC

> <PUBCHEM_CACTVS_TPSA>
143

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.08284126

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
11  18  8
11  22  8
13  16  8
13  17  8
16  19  8
17  20  8
19  21  8
2  18  8
2  24  8
20  21  8
22  24  8
23  25  8
23  26  8
25  27  8
26  28  8
27  29  8
28  29  8
12  9  6

$$$$