68465233
  -OEChem-04202401232D

 44 46  0     1  0  0  0  0  0999 V2000
    7.6138   -0.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246   -2.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    1.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.6241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.3264    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9889   -0.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.8304    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783   -1.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    1.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -1.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    1.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    2.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    2.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    3.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886    3.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    0.1351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.4453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    0.2410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    1.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4630   -0.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3385   -0.3754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3859    0.5001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -3.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2928    2.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4631    3.0655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7960    3.9372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3812    4.2712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -1.3259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203    1.3706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 43  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  1  0  0  0  0
  3 44  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 29  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 19  2  0  0  0  0
 12 18  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68465233

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
431

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQCAAADCzBngQ+zvLJkgCoAzT3TACCgCAxIiAI2aG+bJgKJvLCkbOEcAhm0BHY2AeY2fKOgAAAAAAKAAAAAAAAABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[1-(2-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[1-(2-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[1-(2-hydroxyphenyl)ethylamino]-3-(1<I>H</I>-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-[1-(2-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1-(2-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[1-(2-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N2O3/c1-12(14-6-3-5-9-18(14)22)21-17(19(23)24)10-13-11-20-16-8-4-2-7-15(13)16/h2-9,11-12,17,20-22H,10H2,1H3,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
GVFGBLJOBJSFJO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
324.14739250

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
324.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1O)NC(CC2=CNC3=CC=CC=C32)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=CC=C1O)NC(CC2=CNC3=CC=CC=C32)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
85.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.14739250

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10  12  8
10  16  8
11  17  8
11  19  8
12  18  8
16  20  8
17  22  8
18  21  8
19  23  8
20  21  8
22  24  8
23  24  8
5  12  8
5  13  8
6  7  3
8  14  3
9  10  8
9  13  8

$$$$