44129622
  -OEChem-05082411562D

 41 43  0     0  0  0  0  0  0999 V2000
    8.5991    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434   -0.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7270    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3360    1.8940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3360   -0.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3470    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 35  1  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  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
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44129622

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
355

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgAQCAAADQzhngY8zvPJlgCoAzT3TACCiCAxIiAI2aE+bJgOJvLEsZuHeCjk0BHY6Ae00LIOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-(1H-indol-5-yloxy)ethyl]piperidine-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-(1H-indol-5-yloxy)ethyl]-4-piperidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-(1<I>H</I>-indol-5-yloxy)ethyl]piperidine-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-[2-(1H-indol-5-yloxy)ethyl]piperidine-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(1H-indol-5-yloxy)ethyl]piperidine-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-(1H-indol-5-yloxy)ethyl]isonipecotic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20N2O3/c19-16(20)12-4-7-18(8-5-12)9-10-21-14-1-2-15-13(11-14)3-6-17-15/h1-3,6,11-12,17H,4-5,7-10H2,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
WEUOMMCSMCVWHD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.2

> <PUBCHEM_EXACT_MASS>
288.14739250

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
288.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C(=O)O)CCOC2=CC3=C(C=C2)NC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C(=O)O)CCOC2=CC3=C(C=C2)NC=C3

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.14739250

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
14  16  8
14  18  8
15  16  8
15  17  8
15  20  8
17  19  8
18  19  8
20  21  8
5  17  8
5  21  8

$$$$