44237407
  -OEChem-04262412262D

 41 42  0     0  0  0  0  0  0999 V2000
    6.3301   -2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622    3.8928    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    3.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1962    2.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    3.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8389    1.4840    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -3.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -1.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
 11 25  1  0  0  0  0
 11 28  1  0  0  0  0
 12 19  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  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 35  1  0  0  0  0
 24 26  1  0  0  0  0
 24 36  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44237407

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
609

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OcBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwQQSAAADEyB2BIyx4BABgKAAiRCQHDCCBAgIgAIiBgGbIgMJiKEsZuAcCBk0BEI+AeQ0OEOiAAABAAAAAAQAAAIAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methoxy-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methoxybenzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methoxybenzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methoxybenzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-3-methoxy-benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methoxy-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13F6NO4S/c1-27-12-3-2-4-13(9-12)28(25,26)23-11-7-5-10(6-8-11)14(24,15(17,18)19)16(20,21)22/h2-9,23-24H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BAQORPODJXBEJX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
429.04694804

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13F6NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
429.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC=C1)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC=C1)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
84

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.04694804

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
14  17  8
14  18  8
17  20  8
18  21  8
19  20  8
19  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$