10274777
  -OEChem-05072406532D

 54 57  0     1  0  0  0  0  0999 V2000
    8.4350   -2.4663    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    0.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -3.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    2.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -5.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -5.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    3.3330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -3.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -4.1615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7567   -2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    1.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4350   -0.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    2.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0186   -1.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771    1.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -5.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    0.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246   -4.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    4.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    5.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    6.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    6.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348   -4.2441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333   -3.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -3.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198   -2.4715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198   -0.8515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3673    1.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688    2.4211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1461    0.9461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5446    0.2559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6276   -0.2675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6386   -1.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628    1.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403    0.3471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    0.8247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146   -3.6246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877   -4.4715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346   -4.6985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    4.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    5.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -6.2815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    5.5373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    6.6786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    6.8479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
 13  3  1  1  0  0  0
  3 26  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 22  1  0  0  0  0
  5 51  1  0  0  0  0
  6 22  2  0  0  0  0
  7 19  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10274777

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB/AAAHgQACAAADByl3gKyj9IIFkisA6XyXAaDiKAvaDBImDn3TNgPJrLktT+PeSjmxBH7qYfayPCOIAACBAAMAABAAAQIABgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]benzothiophen-7-yl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy]-1-benzothiophen-7-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]benzothiophen-7-yl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DAYKLWSKQJBGCS-NRFANRHFSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
437.12969401

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
437.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=C4C=CSC4=C(C=C3)CC(C(=O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=C4C=CSC4=C(C=C3)C[C@@H](C(=O)O)OC

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.12969401

> <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>
1  10  8
1  20  8
10  11  8
11  12  8
11  18  8
12  15  8
14  15  8
18  20  8
19  21  8
24  27  8
24  28  8
27  29  8
28  30  8
29  31  8
13  3  5
30  31  8
4  21  8
4  23  8
7  19  8
7  23  8
8  10  8
8  14  8

$$$$