54578298
  -OEChem-05092400332D

 43 44  0     0  0  0  0  0  0999 V2000
    5.5706    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    4.1871    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    5.0915    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    3.3594    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4217    5.7749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4217    8.7749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6127    4.1871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4217    7.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5557    7.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2877    7.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5557    6.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2877    6.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4217    4.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9217    3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9217    3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3339    2.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394    2.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7516    1.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1529    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9586    8.0849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3436    7.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    7.1672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8983    7.1672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998    7.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    6.3826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3436    5.6923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998    5.6923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8983    6.3826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9586    9.0849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848    9.0849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2861    2.7345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    3.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3573    1.4487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050    0.1381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.5355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 43  1  0  0  0  0
  7 26  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54578298

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
372

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAEAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHwRQCAABrCjF3hSxmZNIEgisAyTybACC8KlhCjwJiLQ4JLiIIKKg2RGEIAhokAKIijcQgIAOAgAAAAAAAAAEAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(4-bromophenyl)thiazol-2-yl]piperidin-4-amine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(4-bromophenyl)-2-thiazolyl]-4-piperidinamine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperidin-4-amine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperidin-4-amine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperidin-4-amine;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-[4-(4-bromophenyl)thiazol-2-yl]-4-piperidyl]amine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16BrN3S.C2HF3O2/c15-11-3-1-10(2-4-11)13-9-19-14(17-13)18-7-5-12(16)6-8-18;3-2(4,5)1(6)7/h1-4,9,12H,5-8,16H2;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
ZVJTYHJRYWWGBO-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
451.01770

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17BrF3N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
452.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1N)C2=NC(=CS2)C3=CC=C(C=C3)Br.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1N)C2=NC(=CS2)C3=CC=C(C=C3)Br.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.01770

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
10  17  8
17  18  8
19  20  8
19  21  8
2  16  8
2  18  8
20  22  8
21  23  8
22  24  8
23  24  8

$$$$