5487538
  -OEChem-05072408242D

 43 46  0     1  0  0  0  0  0999 V2000
    4.3794   -0.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839    2.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -2.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8820    0.5721    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.2160    2.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    0.4997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013   -0.2435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8820    1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9760    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9760    2.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    1.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7461    0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6141    0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500    0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500    1.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4781    0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6179    1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839    0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3461    0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4859    2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3499    1.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -1.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4929    1.5076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911    2.1974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5714   -0.4115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3696   -0.4208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3696    2.6066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5714    2.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3458   -0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1428   -0.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -0.5271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4758   -0.5579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0822    1.8775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8818    0.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4882    2.6821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415    1.1061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8881    1.8667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -1.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -2.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -2.7442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 24  1  0  0  0  0
  2 17  2  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 39  1  0  0  0  0
  7 24  2  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 19 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5487538

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
686

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAQAAAAA8QIAAAAAAAACBAAAAHgAYAAAADAjBmAYyCINiBACoAyFyVACSCAAgIAAIiAE4BNkYICKAkRGkIAhggACIiEcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3E)-6-benzyl-3-(5-methoxy-3H-1,3,4-oxadiazol-2-ylidene)-7,8-dihydro-5H-1,6-naphthyridin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3E)-3-(5-methoxy-3H-1,3,4-oxadiazol-2-ylidene)-6-(phenylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>E</I>)-6-benzyl-3-(5-methoxy-3<I>H</I>-1,3,4-oxadiazol-2-ylidene)-7,8-dihydro-5<I>H</I>-1,6-naphthyridin-2-one

> <PUBCHEM_IUPAC_NAME>
(3E)-6-benzyl-3-(5-methoxy-3H-1,3,4-oxadiazol-2-ylidene)-7,8-dihydro-5H-1,6-naphthyridin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E)-3-(5-methoxy-3H-1,3,4-oxadiazol-2-ylidene)-6-(phenylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3E)-6-benzyl-3-(5-methoxy-3H-1,3,4-oxadiazol-2-ylidene)-7,8-dihydro-5H-1,6-naphthyridin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N4O3/c1-24-18-21-20-17(25-18)14-9-13-11-22(8-7-15(13)19-16(14)23)10-12-5-3-2-4-6-12/h2-6,9,20H,7-8,10-11H2,1H3/b17-14+

> <PUBCHEM_IUPAC_INCHIKEY>
RZNKDLGNPYBEIA-SAPNQHFASA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
338.13789045

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=NNC(=C2C=C3CN(CCC3=NC2=O)CC4=CC=CC=C4)O1

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=NN/C(=C\2/C=C3CN(CCC3=NC2=O)CC4=CC=CC=C4)/O1

> <PUBCHEM_CACTVS_TPSA>
75.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.13789045

> <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>
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>
15  18  8
15  19  8
18  21  8
19  22  8
21  23  8
22  23  8

$$$$