71296116
  -OEChem-04232422402D

 68 68  0     1  0  0  0  0  0999 V2000
   11.0248    7.2975    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6728   11.4749    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    5.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728   12.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1728   10.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388    9.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6728    8.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    1.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067   10.9749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    1.9750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3426    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    4.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    9.9750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9407    9.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388   11.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    8.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388   12.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4048   13.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    6.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    6.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6728    9.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4048   14.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    2.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    2.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966    4.0576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.3673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626    5.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    4.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   10.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287   10.0576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    9.3673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7508   11.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1494   12.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2698   11.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3267   13.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   12.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6169   12.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0154   13.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437    6.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    6.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437    8.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    8.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0248   14.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4048   15.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848   14.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0757    9.6649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0248    7.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 68  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
  6 30  1  0  0  0  0
  6 67  1  0  0  0  0
  7 30  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 45  1  0  0  0  0
 19  9  1  6  0  0  0
  9 55  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 24  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 31  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 28  1  0  0  0  0
 26 60  1  0  0  0  0
 27 29  2  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71296116

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
585

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgQQSAAADSzl2AayDoLABgKIAiDSCHBCCAAgIAAIiIGOCIgOJjKEsRuGeCCk0BGIqAeYyLCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-(butylsulfonylamino)-3-[4-[4-(3-piperidyl)butoxy]phenyl]propanoic acid;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-(butylsulfonylamino)-3-[4-[4-(3-piperidinyl)butoxy]phenyl]propanoic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-(butylsulfonylamino)-3-[4-(4-piperidin-3-ylbutoxy)phenyl]propanoic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-3-ylbutoxy)phenyl]propanoic acid;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-3-ylbutoxy)phenyl]propanoic acid;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-(butylsulfonylamino)-3-[4-[4-(3-piperidyl)butoxy]phenyl]propionic acid;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H36N2O5S.ClH/c1-2-3-15-30(27,28)24-21(22(25)26)16-18-9-11-20(12-10-18)29-14-5-4-7-19-8-6-13-23-17-19;/h9-12,19,21,23-24H,2-8,13-17H2,1H3,(H,25,26);1H/t19?,21-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
FKUXAOWYFDAISI-ANQAEFHNSA-N

> <PUBCHEM_EXACT_MASS>
476.2111712

> <PUBCHEM_MOLECULAR_FORMULA>
C22H37ClN2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
477.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCS(=O)(=O)NC(CC1=CC=C(C=C1)OCCCCC2CCCNC2)C(=O)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)OCCCCC2CCCNC2)C(=O)O.Cl

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.2111712

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  3
22  26  8
22  27  8
23  28  8
23  29  8
26  28  8
27  29  8
19  9  6

$$$$