24747525
  -OEChem-04252404572D

 53 54  0     1  0  0  0  0  0999 V2000
    6.4103   -1.6516    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6531    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.7129    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.0192    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204   -2.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030   -2.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746    1.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.8469    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.4103   -0.0421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    0.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    0.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    0.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -0.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531    1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -0.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -1.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -1.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9939   -2.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228    0.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863   -1.4575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765   -1.0589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2679    0.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    1.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6016    0.6297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9113    0.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0765    0.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3863    0.6297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4113   -1.0589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1016   -1.4575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5765   -0.6348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8863   -0.2363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113   -1.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6016   -2.3235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9531    2.4106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5564    3.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7745    2.7958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0765   -1.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3863   -1.1023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4570   -2.8889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3039   -3.1159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5309   -2.2689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  6  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 37  1  0  0  0  0
 17 21  2  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24747525

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
600

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MYBAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHwQAQAAADCzB2BQyAYIAAAKIAqBSAHDCABAgAAAIiBkIBIgIIDqAkRGEIAhggACIiAcYiMCOEAACAAAEAAAgAAQAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]-2-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(3<I>S</I>)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3<I>H</I>-1,2-benzothiazol-3-yl]propan-2-one

> <PUBCHEM_IUPAC_NAME>
1-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(3S)-2-octyl-1,1-bis(oxidanylidene)-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(3S)-1,1-diketo-2-octyl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26F3NO3S/c1-3-4-5-6-7-8-11-23-17(12-14(2)24)16-13-15(19(20,21)22)9-10-18(16)27(23,25)26/h9-10,13,17H,3-8,11-12H2,1-2H3/t17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OHADQTKDZDQGCY-KRWDZBQOSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
405.15854935

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26F3NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
405.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCN1C(C2=C(S1(=O)=O)C=CC(=C2)C(F)(F)F)CC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCN1[C@H](C2=C(S1(=O)=O)C=CC(=C2)C(F)(F)F)CC(=O)C

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.15854935

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  12  8
10  16  8
12  17  8
16  19  8
17  21  8
19  21  8
9  13  6

$$$$