70112691
  -OEChem-04252406502D

 47 50  0     0  0  0  0  0  0999 V2000
   10.7730    3.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9243   -0.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9243   -2.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7807    1.7758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942   -0.7517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342   -0.7170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9128    2.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6448    2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7846    0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9089    3.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6410    3.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9205    0.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602   -1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602   -2.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602   -2.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542   -0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542   -2.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942   -2.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282   -2.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342   -2.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -2.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9205   -3.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3018    2.3778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7030    1.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8591    1.6974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2550    2.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9989    0.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3947    0.8858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6946    3.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988    3.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2520    3.1738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8508    3.8626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7062    0.8543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3103    0.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1470   -0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1470   -3.4063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942   -3.3717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414   -3.4063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924   -0.9188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3005   -3.7734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181   -4.3958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5405   -3.7782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 17  1  0  0  0  0
  3 26  1  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 16  1  0  0  0  0
  5 22  2  0  0  0  0
  6 22  1  0  0  0  0
  6 25  2  0  0  0  0
  7 27  3  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70112691

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAACx/gAAHgAAAAAADAzhnwY/9v8IFACwBzZnZACiiCkxIqAB2CA+7JiPruLEuZuHOCruwBva6C+w0PMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-methoxy-8-(2-morpholinoethoxy)benzo[b][1,8]naphthyridine-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
7-methoxy-8-[2-(4-morpholinyl)ethoxy]-3-benzo[b][1,8]naphthyridinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[b][1,8]naphthyridine-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[b][1,8]naphthyridine-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[b][1,8]naphthyridine-3-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-methoxy-8-(2-morpholinoethoxy)benzo[b][1,8]naphthyridine-3-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N4O3/c1-25-18-10-15-9-16-8-14(12-21)13-22-20(16)23-17(15)11-19(18)27-7-4-24-2-5-26-6-3-24/h8-11,13H,2-7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZRRLHKODOIJGHL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
364.15354051

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
364.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C=C3C=C(C=NC3=N2)C#N)OCCN4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C=C3C=C(C=NC3=N2)C#N)OCCN4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
80.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.15354051

> <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>
14  17  8
14  18  8
15  16  8
15  19  8
15  20  8
16  18  8
17  19  8
20  21  8
21  22  8
21  23  8
23  24  8
24  25  8
5  16  8
5  22  8
6  22  8
6  25  8

$$$$