506066
  -OEChem-06191321272D

 23 23  0     0  0  0  0  0  0999 V2000
    4.2690    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -2.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
506066

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
151

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADADBmAQwCIBAAgCIAiDSCAACAAAkAAAIiIEACMgIJjKAlRGAcQAk0AEImYeYyPCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-aminoethyl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-aminoethyl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-(2-aminoethyl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-azanylethyl)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-aminoethyl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H11NO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6,10H2,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
MRBFWTDIRYEDBQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.9

> <PUBCHEM_EXACT_MASS>
165.078979

> <PUBCHEM_MOLECULAR_FORMULA>
C9H11NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
165.18914

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CCN)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CCN)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
63.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
165.078979

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  7  8
5  8  8
7  10  8
8  11  8
9  10  8
9  11  8

$$$$