16195793
  -OEChem-05132404342D

 45 47  0     1  0  0  0  0  0999 V2000
    4.5981    5.1550    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -2.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -3.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -3.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  9  3  1  6  0  0  0
  3 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 44  1  0  0  0  0
  5 17  2  0  0  0  0
  6 26  1  0  0  0  0
  6 45  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16195793

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
492

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAEAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAGgBACAABrQSwmAMwCIAABgCIAiDSCAICCAAgIAQIiABACOgZNiKAMRyicAAkwAEPu5eAwPAOwgAAAAAAAACEAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,4R)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,4R)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,4<I>R</I>)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2<I>H</I>-pyran-6-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2R,4R)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,4R)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,4R)-4-(4-bromophenyl)-2-(4-methylolbenzyl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19BrO5/c21-17-7-5-15(6-8-17)16-9-18(20(23)24)26-19(10-16)25-12-14-3-1-13(11-22)2-4-14/h1-9,16,19,22H,10-12H2,(H,23,24)/t16-,19+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UGKVTLTXZYWVMW-QFBILLFUSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
418.04159

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19BrO5

> <PUBCHEM_MOLECULAR_WEIGHT>
419.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C=C(OC1OCC2=CC=C(C=C2)CO)C(=O)O)C3=CC=C(C=C3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](C=C(O[C@H]1OCC2=CC=C(C=C2)CO)C(=O)O)C3=CC=C(C=C3)Br

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.04159

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  13  8
10  14  8
13  18  8
14  19  8
16  21  8
16  22  8
18  20  8
19  20  8
21  24  8
22  25  8
23  24  8
23  25  8
9  3  6
7  10  6

$$$$