6140507
  -OEChem-05052421522D

 38 39  0     0  0  0  0  0  0999 V2000
    8.9282    1.0950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.9050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  4 38  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  2  0  0  0  0
 13 31  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  0  0  0  0
 16 21  2  0  0  0  0
 16 33  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6140507

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MQAEAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHwIQCAAADA7BmCQwCILAAgCIAqTSSACCAAAgBQAIiIEIBsgIIDKBkxGEYAhkkACIicc0gAAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(Z)-(4-chlorophenyl)-(3-fluoro-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]amino]butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(Z)-(4-chlorophenyl)-(3-fluoro-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]amino]butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[(<I>Z</I>)-(4-chlorophenyl)-(3-fluoro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]butanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[[(Z)-(4-chlorophenyl)-(3-fluoro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[(Z)-(4-chlorophenyl)-(3-fluoranyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methyl]amino]butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(Z)-(4-chlorophenyl)-(3-fluoro-6-keto-cyclohexa-2,4-dien-1-ylidene)methyl]amino]butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15ClFNO3/c18-12-5-3-11(4-6-12)17(20-9-1-2-16(22)23)14-10-13(19)7-8-15(14)21/h3-8,10,20H,1-2,9H2,(H,22,23)/b17-14-

> <PUBCHEM_IUPAC_INCHIKEY>
AJPSGLKFKRSEBJ-VKAVYKQESA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
335.0724492

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15ClFNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
335.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(=C2C=C(C=CC2=O)F)NCCCC(=O)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1/C(=C/2\C=C(C=CC2=O)F)/NCCCC(=O)O)Cl

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.0724492

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  15  8
11  16  8
15  20  8
16  21  8
20  23  8
21  23  8

$$$$