70282674
  -OEChem-04262412522D

 45 46  0     1  0  0  0  0  0999 V2000
    5.2655    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1312    5.1209    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.4651    6.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1312    6.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2251    4.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2251    6.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    5.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    6.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9953    4.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7420    6.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3402    6.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8205    4.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6187    4.1280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6187    7.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8205    7.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.0217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6832    4.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5310    4.3055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3073    5.1533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.0217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    2.6667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    2.6667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    3.3317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.9517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.5217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.1048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2655    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 45  1  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  2  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 35  1  0  0  0  0
  6  8  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 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 13  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
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70282674

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
379

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACxwAAAHgAQAAAADAjBngQ+wJPIEACoAzV3VACCgCA1EiAI2CE4dNgIYPLA1ZGUIQhglADIyYcYiMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-ethyl-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)benzamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-ethyl-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)benzamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-ethyl-<I>N</I>-(6-methyl-7,8-dihydro-5<I>H</I>-1,6-naphthyridin-3-yl)benzamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
4-ethyl-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)benzamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-ethyl-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)benzamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-ethyl-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)benzamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21N3O.ClH/c1-3-13-4-6-14(7-5-13)18(22)20-16-10-15-12-21(2)9-8-17(15)19-11-16;/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,20,22);1H

> <PUBCHEM_IUPAC_INCHIKEY>
BTLIRHPPBVCCOX-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
331.1451400

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
331.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)C(=O)NC2=CC3=C(CCN(C3)C)N=C2.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)C(=O)NC2=CC3=C(CCN(C3)C)N=C2.Cl

> <PUBCHEM_CACTVS_TPSA>
45.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.1451400

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
13  14  8
16  19  8
16  20  8
17  21  8
17  22  8
19  21  8
20  22  8
4  10  8
4  14  8
9  10  8
9  11  8

$$$$