2137
  -OEChem-05102421262D

 39 41  0     0  0  0  0  0  0999 V2000
    5.1350    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950   -0.7847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -0.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972   -0.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5369    0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4049    1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690    0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2648   -1.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0618   -1.2506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3948   -1.4008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0012    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8009   -0.5962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4073    1.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8071    1.0238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 20  1  0  0  0  0
  2 39  1  0  0  0  0
  3 20  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  2  0  0  0  0
 19 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2137

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
497

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHgAACAAADAzBngQzuJMIEgCoA6b2bACCgCklAiAJmCE4ZNiIJP7InZGEYYhsoALI2eeY2eKeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-benzyl-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-ethyl-4-oxo-7-(phenylmethyl)-1,8-naphthyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-benzyl-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
7-benzyl-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethyl-4-oxidanylidene-7-(phenylmethyl)-1,8-naphthyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-benzyl-1-ethyl-4-keto-1,8-naphthyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N2O3/c1-2-20-11-15(18(22)23)16(21)14-9-8-13(19-17(14)20)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
WHHHJDGNBVQNAU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3

> <PUBCHEM_EXACT_MASS>
308.11609238

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
308.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C=C(C(=O)C2=C1N=C(C=C2)CC3=CC=CC=C3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C=C(C(=O)C2=C1N=C(C=C2)CC3=CC=CC=C3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
70.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.11609238

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  13  8
14  15  8
16  18  8
16  19  8
18  21  8
19  22  8
21  23  8
22  23  8
4  11  8
4  6  8
5  6  8
5  9  8
6  7  8
7  12  8
7  14  8
9  15  8

$$$$