67130676
  -OEChem-04232417482D

 44 46  0     1  0  0  0  0  0999 V2000
    7.6138   -1.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246   -3.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -1.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7884    4.6716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.2101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.4934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.4439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -2.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    0.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    0.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    1.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886    2.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    2.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    3.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456    2.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778    3.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -1.0305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -1.5628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -0.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -3.4054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -4.7995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    1.1248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -2.4435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9598    0.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5819    2.4365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2490    1.5648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0852    3.9763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7523    3.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3951    4.7995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 38  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  2  0  0  0  0
  4 26  1  0  0  0  0
  4 44  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  0  0  0  0
  9  6  1  6  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  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 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  3  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67130676

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
528

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQCAAADCzBngQ8zvLJkgCoAzX3XACCgCAxIiAI2aG+bNgKJvLCkbOEcAhk1hHY2YeY2fKOoAAAAAACAABAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[3-(4-hydroxyphenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[3-(4-hydroxyphenyl)-1-oxoprop-2-enyl]amino]-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[3-(4-hydroxyphenyl)prop-2-enoylamino]-3-(1<I>H</I>-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[3-(4-hydroxyphenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[3-(4-hydroxyphenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[3-(4-hydroxyphenyl)acryloyl]amino]-3-(1H-indol-3-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N2O4/c23-15-8-5-13(6-9-15)7-10-19(24)22-18(20(25)26)11-14-12-21-17-4-2-1-3-16(14)17/h1-10,12,18,21,23H,11H2,(H,22,24)(H,25,26)/t18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IDUPBPKKEQWWCP-SFHVURJKSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
350.12665706

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
350.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C=CC3=CC=C(C=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)C=CC3=CC=C(C=C3)O

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.12665706

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <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  13  8
11  14  8
13  16  8
14  17  8
16  17  8
19  20  1
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
5  11  8
5  12  8
9  6  6
8  10  8
8  12  8

$$$$