70350165
  -OEChem-05102413062D

 51 52  0     1  0  0  0  0  0999 V2000
    5.7935    4.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    5.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921   13.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601    7.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601   13.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.8153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722    2.8372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921   11.6359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    3.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    3.5815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7988    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601   11.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   12.1359    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8150    4.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601   10.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   10.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   10.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   13.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940    9.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261    9.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601    8.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    3.9949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    3.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118    2.9922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    0.2259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480   12.2185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495   11.5282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630   12.4459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7789    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    2.2478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571   10.4459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630   10.4459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290   11.9459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921   11.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571    8.8259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630    8.8259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9862    5.3275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921   14.2559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    7.3259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 49  1  0  0  0  0
  2 21  2  0  0  0  0
  3 25  1  0  0  0  0
  3 50  1  0  0  0  0
  4 28  1  0  0  0  0
  4 51  1  0  0  0  0
  5 25  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  0  0  0  0
 13  7  1  6  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 20  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 21  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 25  1  0  0  0  0
 20 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 43  1  0  0  0  0
 24 27  2  0  0  0  0
 24 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70350165

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
420

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQCAAADCzBngQ8zvLJkgCoAzT3TACCgCAxIiAI2aG+bJgKJvLCkZOEcAhk0BHI2AeY2fKOoAAAAAACAABAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-(4-hydroxyphenyl)propanoic acid;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-(4-hydroxyphenyl)propanoic acid;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-3-(4-hydroxyphenyl)propanoic acid;(2<I>R</I>)-2-amino-3-(1<I>H</I>-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-3-(4-hydroxyphenyl)propanoic acid;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-(4-hydroxyphenyl)propanoic acid;(2R)-2-azanyl-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-(4-hydroxyphenyl)propionic acid;(2R)-2-amino-3-(1H-indol-3-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12N2O2.C9H11NO3/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,6,9,13H,5,12H2,(H,14,15);1-4,8,11H,5,10H2,(H,12,13)/t9-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
XZCDLPDABRHPCN-SBSPUUFOSA-N

> <PUBCHEM_EXACT_MASS>
385.16377084

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
385.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N.C1=CC(=CC=C1CC(C(=O)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)N.C1=CC(=CC=C1CC(C(=O)O)N)O

> <PUBCHEM_CACTVS_TPSA>
163

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.16377084

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  15  8
12  16  8
15  18  8
16  19  8
18  19  8
22  23  8
22  24  8
23  26  8
24  27  8
26  28  8
27  28  8
6  12  8
6  14  8
13  7  6
20  8  3
9  11  8
9  14  8

$$$$