9820434
  -OEChem-05112411432D

 49 50  0     1  0  0  0  0  0999 V2000
    6.3301    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8450    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -3.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -2.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    4.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    4.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    5.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -6.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 19  1  0  0  0  0
  2 49  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 19  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9820434

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
347

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAACAAADAThmAYyDoMABgCIAiDSCAACCAAgIAAIiAEOCIgMJiqEMRqGeCCmwBGIqAeAwOAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3-(4-benzylphenoxy)propyl-methyl-amino]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[methyl-[3-[4-(phenylmethyl)phenoxy]propyl]amino]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[3-(4-benzylphenoxy)propyl-methylamino]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[3-(4-benzylphenoxy)propyl-methylamino]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[methyl-[3-[4-(phenylmethyl)phenoxy]propyl]amino]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3-(4-benzylphenoxy)propyl-methyl-amino]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25NO3/c1-21(14-12-20(22)23)13-5-15-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
HSXNVULMYZGNGF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
327.18344366

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
327.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CCCOC1=CC=C(C=C1)CC2=CC=CC=C2)CCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CCCOC1=CC=C(C=C1)CC2=CC=CC=C2)CCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.18344366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11  15  8
11  16  8
13  17  8
13  18  8
14  20  8
14  21  8
15  17  8
16  18  8
20  22  8
21  23  8
22  24  8
23  24  8

$$$$