57390812
  -OEChem-05092412472D

 53 56  0     1  0  0  0  0  0999 V2000
    5.6527    2.6664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    3.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323   -4.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662   -2.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   -0.4268    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.4323    1.5732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836    4.2756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    1.0732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1643    1.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   -1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323    2.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983   -1.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -1.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662    3.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983   -2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   -3.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617    4.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323   -3.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    3.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2049    4.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    3.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    4.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614    0.7632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5628    2.0481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7658    2.0481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6877    0.1808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0862   -0.5094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6409    0.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2424    1.6558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2424   -0.5094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6409    0.1808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953    1.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614   -1.6168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5673   -1.6168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5673   -3.2368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   -4.0468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6197    4.2761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6656    5.1517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7900    5.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    1.8899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    4.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953   -4.7368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    1.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    4.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    3.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  2  0  0  0  0
  3 22  1  0  0  0  0
  3 50  1  0  0  0  0
  4 22  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  8  6  1  1  0  0  0
  6 14  1  0  0  0  0
  6 40  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57390812

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
613

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgQQCAAADCjB3gQyyZPIEgisAyXyXACC8KBlCjgImLU4bNgIZrrg1ZGUcYhk1gHo2ce8yCCOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23N3O3S/c1-15-20(30-22(24-15)16-7-3-2-4-8-16)21(27)25-18-10-6-12-26(14-18)19-11-5-9-17(13-19)23(28)29/h2-5,7-9,11,13,18H,6,10,12,14H2,1H3,(H,25,27)(H,28,29)/t18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XIPHUDHACZTKJC-SFHVURJKSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
421.14601278

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
421.5

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

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

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.14601278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  17  8
1  23  8
13  15  8
13  16  8
15  18  8
16  19  8
17  21  8
18  20  8
19  20  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
8  6  5
7  21  8
7  23  8

$$$$