70628198
  -OEChem-05082423112D

 27 28  0     1  0  0  0  0  0999 V2000
    7.7610   -1.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1546    1.0310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3564    1.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028    0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028   -1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70628198

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
272

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADQSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAEGCIgMJjKENRqAcCAkwBEIqAeIyPCOoAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4H-chromen-6-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4H-1-benzopyran-6-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4<I>H</I>-chromen-6-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-(4H-chromen-6-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4H-chromen-6-yl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4H-chromen-6-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12O3/c1-8(12(13)14)9-4-5-11-10(7-9)3-2-6-15-11/h2,4-8H,3H2,1H3,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
SXWWNRGCQUJNTL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
204.078644241

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12O3

> <PUBCHEM_MOLECULAR_WEIGHT>
204.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC2=C(C=C1)OC=CC2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC2=C(C=C1)OC=CC2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.078644241

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
4  10  8
4  7  8
5  12  3
6  7  8
6  9  8
9  11  8

$$$$