658123
  -OEChem-05042412262D

 53 55  0     1  0  0  0  0  0999 V2000
    8.0622   -1.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.2514    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -0.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2532   -2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712   -2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -0.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432   -1.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6868   -2.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4376   -2.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1812   -1.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9557   -3.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6270   -3.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4974   -3.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1686   -3.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4176   -1.2350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2158   -1.2443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2158    1.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4176    1.7739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3391    0.6841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9373    1.3739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2802   -1.2905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1280   -1.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9044   -0.2190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.7444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.7444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.7444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.7444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  4 42  1  0  0  0  0
  5 21  3  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
658123

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
438

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAWAAAAAsWAAAAAAAAACxgAAAHAAQAAAADADBGgQDsJPIEACwBgJgZACigCkhACABmKAoRJiIoGLA2JGEIAhokALIyC4QAAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-methyl-3-(pentylamino)-1-pyrrolidin-1-yl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
7-methyl-3-(pentylamino)-1-(1-pyrrolidinyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-methyl-3-(pentylamino)-1-pyrrolidin-1-yl-6,8-dihydro-5<I>H</I>-2,7-naphthyridine-4-carbonitrile

> <PUBCHEM_IUPAC_NAME>
7-methyl-3-(pentylamino)-1-pyrrolidin-1-yl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-methyl-3-(pentylamino)-1-pyrrolidin-1-yl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(amylamino)-7-methyl-1-pyrrolidino-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H29N5/c1-3-4-5-9-21-18-16(13-20)15-8-12-23(2)14-17(15)19(22-18)24-10-6-7-11-24/h3-12,14H2,1-2H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
CUDAUFWNWXEKQT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
327.24229595

> <PUBCHEM_MOLECULAR_FORMULA>
C19H29N5

> <PUBCHEM_MOLECULAR_WEIGHT>
327.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCNC1=C(C2=C(CN(CC2)C)C(=N1)N3CCCC3)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCNC1=C(C2=C(CN(CC2)C)C(=N1)N3CCCC3)C#N

> <PUBCHEM_CACTVS_TPSA>
55.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.24229595

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
12  16  8
16  17  8
3  11  8
3  17  8
8  11  8
8  12  8

$$$$