9803433
  -OEChem-05012417372D

 50 52  0     0  0  0  0  0  0999 V2000
    2.0000    4.9751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.5110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320   -0.3551    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    3.6449    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    1.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680   -4.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -4.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    0.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    0.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -0.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -0.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    1.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -2.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    2.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    1.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -3.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369   -1.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219    0.7275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    0.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    0.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5781    0.7275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234   -0.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -1.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5781   -1.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766   -0.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120   -2.9377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106   -2.2474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -2.2724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234   -2.9627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291    2.4549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6350    0.8349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6350    2.4549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    4.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680   -4.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 23  1  0  0  0  0
  7 25  1  0  0  0  0
  7 50  1  0  0  0  0
  8 25  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 25  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  2  0  0  0  0
 20 43  1  0  0  0  0
 21 27  1  0  0  0  0
 21 44  1  0  0  0  0
 22 28  2  0  0  0  0
 22 45  1  0  0  0  0
 23 26  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9803433

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
665

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OYBEAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABQAAAGwYACAAADQKA2CgwCYAAAgqIAiDSCHBCAAAgDRAIiBkAAogIIDKhExCAYAAkgAAoiAeIyOCOgAIAAAAAAACgBAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-[2,5-bis(fluoranyl)phenyl]-4-(4-chlorophenyl)sulfonyl-cyclohexyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21ClF2O4S/c22-15-2-5-17(6-3-15)29(27,28)21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,13-14H,1,8-12H2,(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
XCGJIFAKUZNNOR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
442.0817143

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21ClF2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
442.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CCC1CCC(=O)O)(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CCC1CCC(=O)O)(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
79.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.0817143

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
15  19  8
15  20  8
17  21  8
17  22  8
19  24  8
20  23  8
21  27  8
22  28  8
23  26  8
24  26  8
27  29  8
28  29  8

$$$$