658669
  -OEChem-04252408292D

 45 48  0     0  0  0  0  0  0999 V2000
    7.2622   -2.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0987    0.7867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -2.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9078   -0.6145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5769    0.1286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2971    3.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -2.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -0.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0769    0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4836    1.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8958    2.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4781    2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3026    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8849    2.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -1.2588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -1.2619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502   -3.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -3.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094   -2.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -0.3749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094    0.4468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.4122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.7029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.5507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597   -3.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -4.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839   -4.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792    2.6524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8426    1.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9382    4.1323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5015    2.9911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7 26  2  0  0  0  0
  7 27  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
658669

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8QIAAAAAAAACB8AAAHgAIAAAADAzBmgQ+zpMIFECqAjX3XACSiCA9IiAa2CE+bNgMJv7MtZuOOyjn6BnI6Ye00CMOCAAAAgAIAAAQAAAEABAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
7-(diethylamino)-3-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-(diethylamino)-3-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)chromen-2-one

> <PUBCHEM_IUPAC_NAME>
7-(diethylamino)-3-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-(diethylamino)-3-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)chromen-2-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N4O3/c1-3-24(4-2)15-6-5-14-11-16(20(25)26-17(14)12-15)19-23-22-18(27-19)13-7-9-21-10-8-13/h5-12H,3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
URQJDYDSJDZQGK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
362.13789045

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
362.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NN=C(O3)C4=CC=NC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NN=C(O3)C4=CC=NC=C4

> <PUBCHEM_CACTVS_TPSA>
81.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.13789045

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1  12  8
1  20  8
11  12  8
11  15  8
11  16  8
12  13  8
14  15  8
16  19  8
19  20  8
2  21  8
2  22  8
23  24  8
23  25  8
24  26  8
25  27  8
5  21  8
5  6  8
6  22  8
7  26  8
7  27  8
8  13  8
8  14  8

$$$$