57401312
  -OEChem-05142414072D

 57 60  0     1  0  0  0  0  0999 V2000
    7.2350    2.6664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806    3.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146   -4.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1486   -2.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466   -0.4268    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.0146    1.5732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    4.2756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806    1.0732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7466    1.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806    0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127    1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127    0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466   -1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146    2.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806   -1.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127   -1.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1486    3.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806   -2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127   -2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466   -3.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440    4.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146   -3.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    3.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7872    4.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714    3.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    4.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    2.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    4.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    2.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806    1.6932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1452    2.0481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3481    2.0481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    0.1808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6686   -0.5094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2232    0.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8247    1.6558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8247   -0.5094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2232    0.1808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    1.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3437   -1.6168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1496   -1.6168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1496   -3.2368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466   -4.0468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2020    4.2761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2479    5.1517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3723    5.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    4.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    1.8899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776   -4.7368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    4.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    1.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    4.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    4.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    3.4361    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 15  2  0  0  0  0
  3 23  1  0  0  0  0
  3 52  1  0  0  0  0
  4 23  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  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 42  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 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  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 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  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 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  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 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57401312

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
657

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgQQCAAADCzB3gYyz5PIFgisAyXyXACC+KBlKjgImLU+bNgMZrrk9ZuUcahk1hHo+ce82CKOIAAAQAAAAABAAACAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25N3O4S/c1-15-21(32-23(25-15)16-8-10-20(31-2)11-9-16)22(28)26-18-6-4-12-27(14-18)19-7-3-5-17(13-19)24(29)30/h3,5,7-11,13,18H,4,6,12,14H2,1-2H3,(H,26,28)(H,29,30)/t18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DQMRQCMKXUDKJF-SFHVURJKSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
451.15657746

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
451.5

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

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

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.15657746

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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

$$$$