38866751
  -OEChem-06192423192D

 39 42  0     0  0  0  0  0  0999 V2000
    8.4793    0.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9714    0.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428   -0.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7415    0.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    0.7711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -0.8380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0774    1.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0774    0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454    0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114    0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133    0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114    2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454    1.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7473    0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -1.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9714    2.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8774    1.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8774    0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    0.7285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    0.4043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114   -0.2556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0118    1.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2148    1.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114    2.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084    2.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -1.6548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -0.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9642    3.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -2.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4132    2.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -2.7961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4 25  2  0  0  0  0
  5 12  1  0  0  0  0
  5 17  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  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 24  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38866751

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
492

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAACB0AAAHgAEAAAADAShmwIxHoYYFACpAiPyPgYCiAkgIKApiAB2CMiPLyKEuR+HOiClxReaqYeQ4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[(3-benzyl-1,2,4-oxadiazol-5-yl)methoxy]chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-[[3-(phenylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[(3-benzyl-1,2,4-oxadiazol-5-yl)methoxy]chromen-2-one

> <PUBCHEM_IUPAC_NAME>
7-[(3-benzyl-1,2,4-oxadiazol-5-yl)methoxy]chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[[3-(phenylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[(3-benzyl-1,2,4-oxadiazol-5-yl)methoxy]coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H14N2O4/c22-19-9-7-14-6-8-15(11-16(14)24-19)23-12-18-20-17(21-25-18)10-13-4-2-1-3-5-13/h1-9,11H,10,12H2

> <PUBCHEM_IUPAC_INCHIKEY>
CAPPJFIZDWHULS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
334.09535693

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
334.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC2=NOC(=N2)COC3=CC4=C(C=C3)C=CC(=O)O4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC2=NOC(=N2)COC3=CC4=C(C=C3)C=CC(=O)O4

> <PUBCHEM_CACTVS_TPSA>
74.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.09535693

> <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  13  8
11  13  8
11  16  8
15  16  8
18  21  8
19  22  8
2  10  8
2  25  8
20  23  8
21  24  8
22  24  8
23  25  8
3  17  8
3  6  8
5  12  8
5  17  8
6  12  8
8  18  8
8  19  8
9  10  8
9  15  8
9  20  8

$$$$
