57397870
  -OEChem-04192408172D

 56 59  0     1  0  0  0  0  0999 V2000
    2.0000    2.9915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6472    2.6664    0.0000 S   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  3  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
    7.5608    1.0732    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
    5.9781    3.4096    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
    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
    4.3958    4.1141    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
    3.4013    4.0095    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
    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
    7.2508    1.6101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0238    0.7632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8708    0.5362    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
    4.6480    4.6805    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
    7.8898   -4.7368    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
    3.3301    1.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  2  0  0  0  0
  4 25  1  0  0  0  0
  4 54  1  0  0  0  0
  5 25  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
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 23  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 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 45  1  0  0  0  0
 18 21  1  0  0  0  0
 18 46  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  2  0  0  0  0
 29 53  1  0  0  0  0
 30 32  2  0  0  0  0
 30 55  1  0  0  0  0
 31 32  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57397870

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
675

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgYACAAADCrB3iQyyZMIEgisAyXyXACC8KBlDzgImDU4btgIZrrh15GUcYhkxgHo2ce8yCCOBAAAQAAAAAAIAACAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H24ClN3O3S/c1-15-21(32-22(26-15)16-8-10-18(25)11-9-16)23(29)27(2)20-7-4-12-28(14-20)19-6-3-5-17(13-19)24(30)31/h3,5-6,8-11,13,20H,4,7,12,14H2,1-2H3,(H,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
KHDXEJNMPPSORP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
469.1226905

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24ClN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
470.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=N1)C2=CC=C(C=C2)Cl)C(=O)N(C)C3CCCN(C3)C4=CC=CC(=C4)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=N1)C2=CC=C(C=C2)Cl)C(=O)N(C)C3CCCN(C3)C4=CC=CC(=C4)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
469.1226905

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  17  8
14  18  8
17  20  8
18  21  8
19  23  8
2  19  8
2  24  8
20  22  8
21  22  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
9  7  3
8  23  8
8  24  8

$$$$