68467182
  -OEChem-05102418062D

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    7.6138   -1.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246   -2.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    0.6791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.0604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.6563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.8901    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9889   -1.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.2666    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783   -2.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    2.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    2.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886    3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -0.4286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -0.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -1.0090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640   -0.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    0.5219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.8516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4630   -0.8917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3385   -0.9391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3859   -0.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -4.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2928    1.8336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4631    2.5018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3812    3.7075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -1.8896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203    0.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349    4.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 43  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  3 44  1  0  0  0  0
  4 23  1  0  0  0  0
  4 45  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 30  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
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 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 24  1  0  0  0  0
 19 23  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68467182

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
461

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQCAAADCzBngQ+zvLJkgCoAzT3TACCgCAxIiAI2aG+bJgKJvLCkbOEcAhm0BHY2Af42fKOgQABAAAKAAACAAIAABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[1-(2,5-dihydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[1-(2,5-dihydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[1-(2,5-dihydroxyphenyl)ethylamino]-3-(1<I>H</I>-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-[1-(2,5-dihydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1-[2,5-bis(oxidanyl)phenyl]ethylamino]-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[1-(2,5-dihydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N2O4/c1-11(15-9-13(22)6-7-18(15)23)21-17(19(24)25)8-12-10-20-16-5-3-2-4-14(12)16/h2-7,9-11,17,20-23H,8H2,1H3,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
QIBHADBNSBFMNR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
340.14230712

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
340.4

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

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

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.14230712

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  11  8
10  14  8
11  13  8
11  17  8
12  18  8
12  19  8
13  20  8
17  21  8
18  24  8
19  23  8
20  22  8
21  22  8
23  25  8
24  25  8
6  13  8
6  14  8
7  8  3
9  15  3

$$$$