24747532
  -OEChem-04262408542D

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    5.5443   -0.8616    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9431    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543   -1.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369   -1.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978    3.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    2.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.0569    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.5443    0.7478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1279   -0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1279   -3.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568    0.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202   -0.6675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105   -0.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356    1.4197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453    1.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4019    1.4063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375    2.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105    1.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202    1.4197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453   -0.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356   -0.6675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7105    0.1551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202    0.5537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0453   -1.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7356   -1.5335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2105   -0.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5202   -0.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5453   -2.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2356   -2.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7105   -1.5769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0202   -1.1784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453   -2.8670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356   -3.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2105   -2.4429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5202   -2.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1044    3.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5910   -3.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4379   -4.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6648   -3.2110    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  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 57  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  6  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
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 12 33  1  0  0  0  0
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 13 34  1  0  0  0  0
 13 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 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
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 21 25  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24747532

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
577

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OQBAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHwQASAAADCjB2AwyCYIAAgKIAiDSCHDCABAgAAAIiBkIBIgIIDqAkRGEYAhmgACIiAeYyKCOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(3<I>S</I>)-2-dodecyl-5-fluoro-1,1-dioxo-3<I>H</I>-1,2-benzothiazol-3-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3S)-2-dodecyl-5-fluoranyl-1,1-bis(oxidanylidene)-3H-1,2-benzothiazol-3-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(3S)-5-fluoro-1,1-diketo-2-lauryl-3H-1,2-benzothiazol-3-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32FNO4S/c1-2-3-4-5-6-7-8-9-10-11-14-23-19(16-21(24)25)18-15-17(22)12-13-20(18)28(23,26)27/h12-13,15,19H,2-11,14,16H2,1H3,(H,24,25)/t19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GRHBHZZFPXTTBH-IBGZPJMESA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
413.20360784

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32FNO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
413.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCN1C(C2=C(S1(=O)=O)C=CC(=C2)F)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCN1[C@H](C2=C(S1(=O)=O)C=CC(=C2)F)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.20360784

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10  11  8
10  17  8
11  18  8
17  22  8
18  24  8
22  24  8
8  13  6

$$$$