56588696
  -OEChem-04252403562D

 40 42  0     1  0  0  0  0  0999 V2000
    2.0000    3.2772    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.9271   -2.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.2574    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    1.7772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9387   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7873   -3.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2052   -0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6070    0.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6070    1.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2052    1.8818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4837    2.2909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855    2.2817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4692   -1.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8598   -1.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5480   -1.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1575   -1.1872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4712   -3.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3207   -3.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1035   -2.7439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  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  9  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56588696

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
320

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAEAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACxwAAAHgBAAAABrAjhngYywJMIFACgAyRiRACCgCAhEiQImCA4dLgKYOLAkZGVIAhggADYyhcQgMAOAgAAAAAAAAAEAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(4-bromophenyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-naphthyridine

> <PUBCHEM_IUPAC_CAS_NAME>
6-(4-bromophenyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-naphthyridine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(4-bromophenyl)-1-(2-methoxyethyl)-3,4-dihydro-2<I>H</I>-1,5-naphthyridine

> <PUBCHEM_IUPAC_NAME>
6-(4-bromophenyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-naphthyridine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(4-bromophenyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-naphthyridine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(4-bromophenyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-naphthyridine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19BrN2O/c1-21-12-11-20-10-2-3-16-17(20)9-8-15(19-16)13-4-6-14(18)7-5-13/h4-9H,2-3,10-12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KFNWNHLZYIFQOI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
346.06808

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19BrN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
347.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCN1CCCC2=C1C=CC(=N2)C3=CC=C(C=C3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCN1CCCC2=C1C=CC(=N2)C3=CC=C(C=C3)Br

> <PUBCHEM_CACTVS_TPSA>
25.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.06808

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
11  14  8
13  14  8
15  16  8
15  17  8
16  19  8
17  20  8
19  21  8
20  21  8
4  13  8
4  9  8
8  11  8
8  9  8

$$$$