70679058
  -OEChem-04252402552D

 53 54  0     1  0  0  0  0  0999 V2000
    5.9641    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   11.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   10.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    7.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    8.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    4.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2320   10.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    6.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    5.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1762    5.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747    6.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    7.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    6.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747    6.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1762    7.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087    8.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101    9.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    9.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    8.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    9.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441   10.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   11.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6550    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  7  1  0  0  0  0
 14  2  1  6  0  0  0
  3 20  1  0  0  0  0
  3 52  1  0  0  0  0
  4 20  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 15 20  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 44  1  0  0  0  0
 19 23  2  0  0  0  0
 19 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  2  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 24 27  2  0  0  0  0
 24 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  CHG  1  53   1
M  END
> <PUBCHEM_COMPOUND_CID>
70679058

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
449

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHgIACAAADB7hniY8iJMIFgCoAzT3TASCgCAxByAI2CE4bpgKJvLBs5mHcAhmwAHY6Ae0wOAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-[(S)-(4-chlorophenyl)-(2-pyridyl)methoxy]-1-piperidyl]butanoic acid;hydron

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-[(S)-(4-chlorophenyl)-(2-pyridinyl)methoxy]-1-piperidinyl]butanoic acid;hydron

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-[(<I>S</I>)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid;hydron

> <PUBCHEM_IUPAC_NAME>
4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid;hydron

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-[(S)-(4-chlorophenyl)-pyridin-2-yl-methoxy]piperidin-1-yl]butanoic acid;hydron

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-[(S)-(4-chlorophenyl)-(2-pyridyl)methoxy]piperidino]butyric acid;hydron

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/p+1/t21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YWGDOWXRIALTES-NRFANRHFSA-O

> <PUBCHEM_EXACT_MASS>
389.1631954

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26ClN2O3+

> <PUBCHEM_MOLECULAR_WEIGHT>
389.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
[H+].C1CN(CCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[H+].C1CN(CCC1O[C@@H](C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
62.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.1631954

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  18  8
16  19  8
17  21  8
18  22  8
19  23  8
14  2  6
21  24  8
22  25  8
23  25  8
24  27  8
26  27  8
6  17  8
6  26  8

$$$$