58470684
  -OEChem-04192413182D

 55 58  0     0  0  0  0  0  0999 V2000
    7.2764    2.8543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600   -1.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8600    0.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    0.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3600   -4.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8600   -3.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600    1.1835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    1.2448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8600    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600    1.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3600   -0.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3600    1.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3600   -0.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3600    1.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3600   -2.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3600    1.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600   -3.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4426    2.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7523    2.6601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2773    0.1055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9676   -0.2931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.2396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6700    1.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0500   -1.0855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0500    1.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6700    1.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.3596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.7396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.1696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.3596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8850   -1.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8850   -2.6791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8969    0.8735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6700    1.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8230    1.4935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6700   -4.5496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 23  1  0  0  0  0
  2 31  1  0  0  0  0
  3 24  1  0  0  0  0
  3 32  1  0  0  0  0
  4 20  2  0  0  0  0
  5 33  1  0  0  0  0
  5 55  1  0  0  0  0
  6 33  2  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 41  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 26  2  0  0  0  0
 19 27  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 30  2  0  0  0  0
 28 47  1  0  0  0  0
 29 30  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 33  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58470684

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
659

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQQCAAADAzh3gYyz7LIFgisAyXyXAKD+KBhKjhImL1+7JgNJqrk8Z+GOCrk1hHr6Aew0NIOqAABgAAAQQBQAAMAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-methoxy-5-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-methoxy-5-[[[1-oxo-2-(6-phenyl-1,3-benzothiazol-2-yl)ethyl]amino]methyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-methoxy-5-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[2-methoxy-5-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-methoxy-5-[[2-(6-phenyl-1,3-benzothiazol-2-yl)ethanoylamino]methyl]phenoxy]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-methoxy-5-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H22N2O5S/c1-31-20-10-7-16(11-21(20)32-15-25(29)30)14-26-23(28)13-24-27-19-9-8-18(12-22(19)33-24)17-5-3-2-4-6-17/h2-12H,13-15H2,1H3,(H,26,28)(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
OPHKWEOISZOIQM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
462.12494298

> <PUBCHEM_MOLECULAR_FORMULA>
C25H22N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
462.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CNC(=O)CC2=NC3=C(S2)C=C(C=C3)C4=CC=CC=C4)OCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CNC(=O)CC2=NC3=C(S2)C=C(C=C3)C4=CC=CC=C4)OCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.12494298

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
1  13  8
1  9  8
10  17  8
11  16  8
11  18  8
15  21  8
15  22  8
17  18  8
19  26  8
19  27  8
21  23  8
22  25  8
23  24  8
24  25  8
26  28  8
27  29  8
28  30  8
29  30  8
8  10  8
8  13  8
9  10  8
9  16  8

$$$$