36002839
  -OEChem-04262423042D

 43 46  0     0  0  0  0  0  0999 V2000
    6.5331   -0.1203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    3.2148    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8487    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8487    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3601   -3.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1730    1.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172   -1.5199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3069   -0.2152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3378    1.2735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3009   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7710   -0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7710   -1.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9050    0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9050   -1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0390   -0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0279   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0390   -1.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1730    0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0064   -2.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409    0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    2.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    2.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2546    0.3987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4662    0.6564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7617   -1.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7617   -0.3005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9050    0.9048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9050   -2.3352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5020   -1.5252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8786   -3.2834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6131   -2.8045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1343   -2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3069   -0.8352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    0.0798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    2.8857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    2.8857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  2  0  0  0  0
  6 20  2  0  0  0  0
  7 27  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 40  1  0  0  0  0
 10 22  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 28  2  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 28 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36002839

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYBAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB9AAAHwQQAAAADAzB3hQz17PIFAisAyVydACD+KllKjlJmD0+bNiMJrLkvZuEMShsxxPI6ae4ycCeCEACBAACAQAQgAQIAAQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-acetyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]indoline-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-acetyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-2,3-dihydroindole-5-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-acetyl-<I>N</I>-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-2,3-dihydroindole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-acetyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-2,3-dihydroindole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethanoyl-N-[6-(trifluoromethyloxy)-1,3-benzothiazol-2-yl]-2,3-dihydroindole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-acetyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]indoline-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H14F3N3O3S/c1-10(26)25-7-6-11-8-12(2-5-15(11)25)17(27)24-18-23-14-4-3-13(9-16(14)29-18)28-19(20,21)22/h2-5,8-9H,6-7H2,1H3,(H,23,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
QNDJWCRBTNXTKI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
421.07079698

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14F3N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
421.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1CCC2=C1C=CC(=C2)C(=O)NC3=NC4=C(S3)C=C(C=C4)OC(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1CCC2=C1C=CC(=C2)C(=O)NC3=NC4=C(S3)C=C(C=C4)OC(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
99.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.07079698

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1  22  8
1  23  8
10  22  8
10  24  8
13  14  8
13  15  8
14  16  8
15  17  8
16  19  8
17  19  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$