6851185
  -OEChem-05082417332D

 48 50  0     1  0  0  0  0  0999 V2000
    6.0682   -3.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    1.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -3.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -3.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8003    2.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -1.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -3.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    2.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -3.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -3.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -2.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    3.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    2.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -3.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -4.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    2.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    3.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882    2.7899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1897    2.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8562   -0.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -0.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973    1.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.1381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712   -1.9827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -1.9598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1294    4.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    1.5873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999   -4.8345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270   -5.4473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -4.8201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    4.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353    2.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    0.8973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644    4.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 25  1  0  0  0  0
  2 15  2  0  0  0  0
  3 20  1  0  0  0  0
  3 46  1  0  0  0  0
  4 21  1  0  0  0  0
  4 47  1  0  0  0  0
  5 20  2  0  0  0  0
  6 25  2  0  0  0  0
  7 29  1  0  0  0  0
  7 48  1  0  0  0  0
  9  8  1  1  0  0  0
  8 15  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 30  1  0  0  0  0
 10 16  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  2  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 21  2  0  0  0  0
 17 26  1  0  0  0  0
 18 22  2  0  0  0  0
 18 36  1  0  0  0  0
 19 25  1  0  0  0  0
 19 37  1  0  0  0  0
 21 22  1  0  0  0  0
 22 38  1  0  0  0  0
 23 27  1  0  0  0  0
 23 39  1  0  0  0  0
 24 28  2  0  0  0  0
 24 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 29  2  0  0  0  0
 27 44  1  0  0  0  0
 28 29  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6851185

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
668

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQCAAADCzBmAQyDoLABgCIAiHSGAACCAAgIAAIiIGOCMgOJzKGsTuGeiCl1hWYuQeY/O7OIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[2-(7-hydroxy-8-methyl-2-oxo-chromen-4-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[2-(7-hydroxy-8-methyl-2-oxo-1-benzopyran-4-yl)-1-oxoethyl]amino]-3-(4-hydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-3-(4-hydroxyphenyl)-2-[2-(8-methyl-7-oxidanyl-2-oxidanylidene-chromen-4-yl)ethanoylamino]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[2-(7-hydroxy-2-keto-8-methyl-chromen-4-yl)acetyl]amino]-3-(4-hydroxyphenyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19NO7/c1-11-17(24)7-6-15-13(10-19(26)29-20(11)15)9-18(25)22-16(21(27)28)8-12-2-4-14(23)5-3-12/h2-7,10,16,23-24H,8-9H2,1H3,(H,22,25)(H,27,28)/t16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JETXXEFCLPNACM-INIZCTEOSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
397.11615195

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
397.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC2=C1OC(=O)C=C2CC(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC2=C1OC(=O)C=C2CC(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.11615195

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1  14  8
1  25  8
11  13  8
11  19  8
13  14  8
13  18  8
14  17  8
16  23  8
16  24  8
17  21  8
18  22  8
19  25  8
21  22  8
23  27  8
24  28  8
27  29  8
28  29  8
9  8  5

$$$$