50951902
  -OEChem-04242415492D

 45 47  0     1  0  0  0  0  0999 V2000
    7.9808    1.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5497    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.5026    1.9448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3116    0.5436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.0497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8820    3.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8875    3.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808    2.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2888    4.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4698    2.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -4.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4986    3.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -0.4671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -1.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9308    3.6848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    3.2163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    1.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    0.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8552    3.8322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5409    4.6508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224    4.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9682    1.9974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8342    1.8602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9714    2.7262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -1.5866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.3597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -0.5128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.8597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.7043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.8826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5 17  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  2  0  0  0  0
 12 17  1  0  0  0  0
 12 19  2  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50951902

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
365

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAACx/AAAHgAEAAAADQjBnwQ/0PcYEACpAzd3dgCCgCkxAqAp2CE4ZJiIaPLAmZGUIAhkhQLIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(4-quinolyl)methanamine

> <PUBCHEM_IUPAC_CAS_NAME>
N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(4-quinolinyl)methanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-methyl-<I>N</I>-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1-quinolin-4-ylmethanamine

> <PUBCHEM_IUPAC_NAME>
N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1-quinolin-4-ylmethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1-quinolin-4-yl-methanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl-methyl-(4-quinolylmethyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22N4O/c1-13(2)10-18-20-17(21-23-18)12-22(3)11-14-8-9-19-16-7-5-4-6-15(14)16/h4-9,13H,10-12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
VVGRYQZVTWHTED-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
310.17936134

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
310.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1=NC(=NO1)CN(C)CC2=CC=NC3=CC=CC=C23

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1=NC(=NO1)CN(C)CC2=CC=NC3=CC=CC=C23

> <PUBCHEM_CACTVS_TPSA>
55

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.17936134

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  4  8
10  12  8
10  18  8
12  17  8
12  19  8
17  21  8
18  20  8
19  22  8
21  23  8
22  23  8
3  11  8
3  13  8
4  13  8
5  17  8
5  20  8

$$$$