57394350
  -OEChem-04192423442D

 55 58  0     1  0  0  0  0  0999 V2000
    2.1810    6.3333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    2.4712    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -6.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -4.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -2.0233    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.3080    1.8131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -0.5233    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4888   -0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -1.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -0.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -1.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    0.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -3.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    1.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -3.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -3.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771    1.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -4.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -4.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -5.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    0.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    3.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -5.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    3.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    5.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    5.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    0.0967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8873    0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0902    0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121   -1.4156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4107   -2.1059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9654   -0.6310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5668    0.0593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1461    0.0844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5446   -0.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5668   -2.1059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9654   -1.4156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3673    0.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688    1.5593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858   -3.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917   -3.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917   -4.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -5.6433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628    0.2207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403   -0.5146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -0.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    3.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    4.3369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    4.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    5.8168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198   -6.3333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 25  1  0  0  0  0
  3 55  1  0  0  0  0
  4 25  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57394350

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
571

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgYACAAADQrB3iQyyZMIEgisAyTyTACC8KBlDzgImDU4btgIJrLhl5GEcQhkwAHo2Ye8yOCOBAAAQAAAAAAIAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3-[2-[2-(4-chlorophenyl)-4-methyl-thiazol-5-yl]ethyl]-1-piperidyl]benzoic acid

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3-[2-[2-(4-chlorophenyl)-4-methyl-thiazol-5-yl]ethyl]piperidino]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25ClN2O2S/c1-16-22(30-23(26-16)18-8-10-20(25)11-9-18)12-7-17-4-3-13-27(15-17)21-6-2-5-19(14-21)24(28)29/h2,5-6,8-11,14,17H,3-4,7,12-13,15H2,1H3,(H,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
OFOQPLMAAIZWAR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
440.1325269

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25ClN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
441.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=N1)C2=CC=C(C=C2)Cl)CCC3CCCN(C3)C4=CC=CC(=C4)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=N1)C2=CC=C(C=C2)Cl)CCC3CCCN(C3)C4=CC=CC(=C4)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.1325269

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  16  8
14  17  8
15  18  8
16  19  8
17  20  8
19  22  8
2  15  8
2  21  8
20  22  8
24  26  8
24  27  8
26  28  8
27  29  8
28  30  8
29  30  8
6  18  8
6  21  8
7  11  3

$$$$