15228042
  -OEChem-09042503462D

 45 47  0     1  0  0  0  0  0999 V2000
    7.6138   -2.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246   -3.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9245   -1.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8314    4.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7884    4.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.5179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.4685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7321   -2.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -2.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -0.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886    2.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    3.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456    2.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778    3.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -1.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -1.5873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -3.4299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -4.8240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    1.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -2.4680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9598    0.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5819    2.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2490    1.5403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7523    3.0801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240    4.8240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3951    4.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 39  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4 25  1  0  0  0  0
  4 44  1  0  0  0  0
  5 27  1  0  0  0  0
  5 45  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
 10  7  1  6  0  0  0
  7 19  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  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 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15228042

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
567

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQCAAADCzBngQ8zvLJkgCoAzX3XACCgCAxIiAI2aG+7NgLJvLCkbOEcAlk1hHZ2YeY2fKOoAABAAACQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(<I>E</I>)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N2O5/c23-17-7-5-12(9-18(17)24)6-8-19(25)22-16(20(26)27)10-13-11-21-15-4-2-1-3-14(13)15/h1-9,11,16,21,23-24H,10H2,(H,22,25)(H,26,27)/b8-6+/t16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XITPERBRJNUFSB-BVBGJJFLSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
366.12157168

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
366.4

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

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

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.12157168

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
11  12  8
11  14  8
12  15  8
14  17  8
15  18  8
17  18  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
6  12  8
6  13  8
10  7  6
9  11  8
9  13  8

$$$$
