57392629
  -OEChem-05112420132D

 53 56  0     1  0  0  0  0  0999 V2000
    3.8080    4.8822    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6527    2.5210    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    2.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323   -4.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662   -3.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   -0.5722    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.4323    1.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836    4.1302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    0.9278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1643    1.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983   -0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   -1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323    2.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983   -2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662    2.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983   -3.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -3.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   -3.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617    3.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323   -3.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2049    4.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    3.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    3.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614    0.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5628    1.9027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7658    1.9027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6877    0.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0862   -0.6548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6409    0.8201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2424    1.5104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2424   -0.6548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6409    0.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953    1.1178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614   -1.7622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5673   -1.7622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5673   -3.3822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   -4.1922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6197    4.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6656    5.0063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7900    5.0522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    1.7445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953   -4.8822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    4.3657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    1.5752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.8858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 15  2  0  0  0  0
  4 24  1  0  0  0  0
  4 50  1  0  0  0  0
  5 24  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 23  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 24  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
 23 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  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  1  0  0  0  0
 29 51  1  0  0  0  0
 30 31  2  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57392629

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
654

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgYQCAAADCrB3iQyyZPIEgisAyXyXACC8KBlDzgImLU4btgIZrrh15GUcYhk1gHo2ce8yCCOAAAAQAABAAAAAACAAAIAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22ClN3O3S/c1-14-20(31-22(25-14)18-9-2-3-10-19(18)24)21(28)26-16-7-5-11-27(13-16)17-8-4-6-15(12-17)23(29)30/h2-4,6,8-10,12,16H,5,7,11,13H2,1H3,(H,26,28)(H,29,30)/t16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OXKKXYLAWRXVOF-INIZCTEOSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
455.1070404

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22ClN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
456.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=N1)C2=CC=CC=C2Cl)C(=O)NC3CCCN(C3)C4=CC=CC(=C4)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=N1)C2=CC=CC=C2Cl)C(=O)N[C@H]3CCCN(C3)C4=CC=CC(=C4)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
455.1070404

> <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>
14  16  8
14  17  8
16  19  8
17  20  8
18  22  8
19  21  8
2  18  8
2  23  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  23  8

$$$$