137642579
  -OEChem-04232402472D

 41 43  0     0  0  0  0  0  0999 V2000
    9.5323    4.5173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -4.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -4.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -4.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -4.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -4.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -2.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543    0.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0558   -0.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7444   -0.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1429    0.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8784   -1.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2769   -0.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -1.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -1.8627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1294    1.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353    1.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.8280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -5.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1294    3.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353    3.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -2.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  2  0  0  0  0
  4 18  2  0  0  0  0
  5 24  1  0  0  0  0
  5 41  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  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 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 34  1  0  0  0  0
 15 21  2  0  0  0  0
 15 35  1  0  0  0  0
 16 33  1  0  0  0  0
 17 22  1  0  0  0  0
 19 25  2  0  0  0  0
 19 36  1  0  0  0  0
 20 23  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 24 25  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
137642579

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
528

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OQAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHwAQCAAADATBmAwwDoLABgCIAiHSGACCCAAgIAAIiIEOCMgMJy6OsRqGeiCn9hWIuYeQ4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(4-fluorophenyl)propyl]-7-hydroxy-2-oxo-chromene-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(4-fluorophenyl)propyl]-7-hydroxy-2-oxo-1-benzopyran-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(4-fluorophenyl)propyl]-7-hydroxy-2-oxochromene-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(4-fluorophenyl)propyl]-7-hydroxy-2-oxochromene-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(4-fluorophenyl)propyl]-7-oxidanyl-2-oxidanylidene-chromene-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(4-fluorophenyl)propyl]-7-hydroxy-2-keto-chromene-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16FNO4/c20-14-6-3-12(4-7-14)2-1-9-21-18(23)16-10-13-5-8-15(22)11-17(13)25-19(16)24/h3-8,10-11,22H,1-2,9H2,(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
YNGXWVIJSUJZSG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
341.10633615

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16FNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
341.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CCCNC(=O)C2=CC3=C(C=C(C=C3)O)OC2=O)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CCCNC(=O)C2=CC3=C(C=C(C=C3)O)OC2=O)F

> <PUBCHEM_CACTVS_TPSA>
75.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.10633615

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
10  14  8
10  15  8
11  16  8
11  18  8
13  16  8
13  17  8
13  19  8
14  20  8
15  21  8
17  22  8
19  25  8
2  17  8
2  18  8
20  23  8
21  23  8
22  24  8
24  25  8

$$$$
