67130943
  -OEChem-04192418512D

 44 46  0     1  0  0  0  0  0999 V2000
    7.6138   -1.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246   -2.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    3.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.6966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.0201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.9304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    1.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    2.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886    3.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456    3.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778    4.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -0.5169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -1.0492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -0.4689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.8918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -4.2859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    0.4816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    1.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -1.9299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9598    0.9216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2490    2.0784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5819    2.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0852    4.4899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6704    4.8240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3167    4.2859    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 24  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
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67130943

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
536

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQCAAADCzBngQ8zvLJkgCoAzX3XACCgCAxIiAI2aG+bNgKJvLCkbOEcAhk1hHY2YeY2fKOgAABAAACAAAAAAIAAAQAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
UFQVCGWVDWRBMK-SFHVURJKSA-N

> <PUBCHEM_XLOGP3>
2.3

> <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(=CC=C3)O

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

$$$$