57403073
  -OEChem-04192419072D

 53 56  0     1  0  0  0  0  0999 V2000
    2.0000    4.7777    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    2.6256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793    3.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133   -4.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7473   -2.9677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454   -0.4677    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.6133    1.5323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    4.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793    1.0323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3454    1.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793    0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114    0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454   -1.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133    2.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793   -1.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114   -1.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7473    3.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793   -2.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114   -2.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454   -3.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428    4.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133   -3.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    3.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3859    4.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    2.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    2.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    3.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793    1.6523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7439    2.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9468    2.0072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8688    0.1400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2673   -0.5503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8220    0.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4234    1.6149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4234   -0.5503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8220    0.1400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0764    1.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9424   -1.6577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7483   -1.6577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7483   -3.2777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454   -4.0877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008    4.2352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8467    5.1108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710    5.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    4.6396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1278    1.8490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0764   -4.7777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    1.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    2.9903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  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
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57403073

> <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>
AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgYQCAAADCrB3iQyyZPIEgisAyXyXACC8KBlDzgImLU4btgIZrrh15GUcYhk1gHo2ce8yCCOAAAAYAAAAAAAAADAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22ClN3O3S/c1-14-20(31-22(25-14)15-5-2-7-17(24)11-15)21(28)26-18-8-4-10-27(13-18)19-9-3-6-16(12-19)23(29)30/h2-3,5-7,9,11-12,18H,4,8,10,13H2,1H3,(H,26,28)(H,29,30)/t18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VFGXTLOCUDGTSB-SFHVURJKSA-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=C2)Cl)C(=O)NC3CCCN(C3)C4=CC=CC(=C4)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=N1)C2=CC(=CC=C2)Cl)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  24  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

$$$$