49778540
  -OEChem-05062401592D

 48 51  0     0  0  0  0  0  0999 V2000
    7.7368   -0.4521    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8246   -3.9732    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399    5.3762    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    4.7363    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612    3.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6906   -3.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9586   -4.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857    0.8569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3246    0.3569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7368    1.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395   -0.4478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3246   -4.8392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8246   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8246   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3246   -1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395    1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3246    0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857   -0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5289    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3246   -1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8246   -2.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3246   -3.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559    0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8246   -2.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3246   -3.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5504    2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1967    2.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2397    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860    3.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9075    4.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505    4.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4072   -0.2971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7169    0.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2420   -0.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9322   -1.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6346    0.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6346   -0.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2046   -2.2412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    0.3569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4446   -2.2412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0146   -3.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1363    1.8569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8034    2.7286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    4.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149    4.6025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9446   -4.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0146   -5.3762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  5 32  1  0  0  0  0
  6 29  1  0  0  0  0
  6 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 37  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  2  0  0  0  0
 12 24  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 24  2  0  0  0  0
 20 27  2  0  0  0  0
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 21 25  1  0  0  0  0
 21 38  1  0  0  0  0
 22 26  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 29  1  0  0  0  0
 27 43  1  0  0  0  0
 28 30  2  0  0  0  0
 28 44  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 45  1  0  0  0  0
 31 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49778540

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
731

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYBgAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAWAAAB9AAAHwQYQAAADAzB3hQ9l5bIFAqmAzRnZHDS3D9xMqkd2Lg+fJiMbqLEuRuUsCh82BNI6Cew0LIOEAABAAAAAAAgAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-[[5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]ethyl]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-[[5-[3-(trifluoromethoxy)phenyl]-2-imidazo[2,1-b][1,3,4]thiadiazolyl]amino]ethyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-[[5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]ethyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-[2-[[5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]ethyl]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-[[5-[3-(trifluoromethyloxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]ethyl]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-[[5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]ethyl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16F3N5O3S2/c20-19(21,22)30-14-3-1-2-13(10-14)16-11-25-18-27(16)26-17(31-18)24-9-8-12-4-6-15(7-5-12)32(23,28)29/h1-7,10-11H,8-9H2,(H,24,26)(H2,23,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
FELMWJJDHOMIKH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
483.06466622

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16F3N5O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
483.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)OC(F)(F)F)C2=CN=C3N2N=C(S3)NCCC4=CC=C(C=C4)S(=O)(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)OC(F)(F)F)C2=CN=C3N2N=C(S3)NCCC4=CC=C(C=C4)S(=O)(=O)N

> <PUBCHEM_CACTVS_TPSA>
148

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
483.06466622

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  18  8
1  19  8
11  18  8
12  19  8
12  24  8
16  21  8
16  22  8
17  24  8
20  27  8
20  28  8
21  25  8
22  26  8
23  25  8
23  26  8
27  29  8
28  30  8
29  31  8
30  31  8
9  11  8
9  17  8
9  19  8

$$$$