57392630
  -OEChem-04252421212D

 53 56  0     1  0  0  0  0  0999 V2000
    6.6472    2.6664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9915    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928    3.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -4.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608   -2.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588   -0.4268    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.4268    1.5732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4781    4.2756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928    1.0732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1588    1.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928    0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0249    1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0249    0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588   -1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268    2.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -1.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0249   -1.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608    3.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0249   -2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588   -3.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562    4.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -3.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    3.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1994    4.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    3.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    2.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    4.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    3.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7559    0.7632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5574    2.0481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7603    2.0481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    0.1808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0808   -0.5094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6354    0.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2369    1.6558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2369   -0.5094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6354    0.1808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8898    1.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7559   -1.6168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5618   -1.6168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5618   -3.2368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588   -4.0468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6142    4.2761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6601    5.1517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7845    5.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    1.8899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    4.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8898   -4.7368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    1.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    4.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  2  0  0  0  0
  4 23  1  0  0  0  0
  4 51  1  0  0  0  0
  5 23  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  9  7  1  1  0  0  0
  7 15  1  0  0  0  0
  7 41  1  0  0  0  0
  8 22  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  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  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57392630

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
646

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwQQCAAADCjB3gwyyZPIEgisAyXyXACC8KBlCjgImLU4bNgIZrrg1ZGUcYhk1gHo2ce8yCCOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(3S)-3-[[2-(4-fluorophenyl)-4-methyl-thiazole-5-carbonyl]amino]-1-piperidyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(3S)-3-[[[2-(4-fluorophenyl)-4-methyl-5-thiazolyl]-oxomethyl]amino]-1-piperidinyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(3<I>S</I>)-3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
3-[(3S)-3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(3S)-3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]carbonylamino]piperidin-1-yl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(3S)-3-[[2-(4-fluorophenyl)-4-methyl-thiazole-5-carbonyl]amino]piperidino]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22FN3O3S/c1-14-20(31-22(25-14)15-7-9-17(24)10-8-15)21(28)26-18-5-3-11-27(13-18)19-6-2-4-16(12-19)23(29)30/h2,4,6-10,12,18H,3,5,11,13H2,1H3,(H,26,28)(H,29,30)/t18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VRJLEUASZGZMMZ-SFHVURJKSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
439.13659091

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22FN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
439.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=N1)C2=CC=C(C=C2)F)C(=O)NC3CCCN(C3)C4=CC=CC(=C4)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=N1)C2=CC=C(C=C2)F)C(=O)N[C@H]3CCCN(C3)C4=CC=CC(=C4)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.13659091

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1  18  8
1  24  8
14  16  8
14  17  8
16  19  8
17  20  8
18  22  8
19  21  8
20  21  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
9  7  5
8  22  8
8  24  8

$$$$