3539193
  -OEChem-06191323452D

 38 39  0     0  0  0  0  0  0999 V2000
    4.5981    1.1900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 23  1  0  0  0  0
  6 21  1  0  0  0  0
  6 38  1  0  0  0  0
  7 21  2  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 21  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3539193

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
481

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQSAAACATB0AYyD4BABgKIACDSCHBCCBAgIAAIiJiGiIgPJiKEMRqCOCKkwBEKqAeAQAAAAIAAAAAAQAABAAAAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15NO6S/c1-21-13-4-2-3-5-14(13)22-11-6-8-12(9-7-11)23(19,20)16-10-15(17)18/h2-9,16H,10H2,1H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
DZNJJWSFCHVVBA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
337.062008

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15NO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
337.3477

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1OC2=CC=C(C=C2)S(=O)(=O)NCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1OC2=CC=C(C=C2)S(=O)(=O)NCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.062008

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10  13  8
11  14  8
12  13  8
12  14  8
16  17  8
16  18  8
17  19  8
18  20  8
19  22  8
20  22  8
9  10  8
9  11  8

$$$$