70326004
  -OEChem-05122417272D

 41 42  0     1  0  0  0  0  0999 V2000
    6.3981    2.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6660    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    1.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    0.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -0.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    3.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    3.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    2.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    2.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    3.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    3.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  6  2  1  6  0  0  0
  2  8  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  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
 10 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70326004

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
319

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHgAQAAAADSjBngQ+wPLIEACoAzV3VACCgCAxAiAI2KG4ZJgIYPLAkbGUIAhgkADIyAcYgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-4-methyl-2-(4-quinolylmethylamino)pentanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-4-methyl-2-(4-quinolinylmethylamino)pentanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-4-methyl-2-(quinolin-4-ylmethylamino)pentanamide

> <PUBCHEM_IUPAC_NAME>
(2R)-4-methyl-2-(quinolin-4-ylmethylamino)pentanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-4-methyl-2-(quinolin-4-ylmethylamino)pentanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-4-methyl-2-(4-quinolylmethylamino)valeramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21N3O/c1-11(2)9-15(16(17)20)19-10-12-7-8-18-14-6-4-3-5-13(12)14/h3-8,11,15,19H,9-10H2,1-2H3,(H2,17,20)/t15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RMMRMDSRHKILIN-OAHLLOKOSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
271.168462302

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
271.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C(=O)N)NCC1=CC=NC2=CC=CC=C12

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C[C@H](C(=O)N)NCC1=CC=NC2=CC=CC=C12

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
271.168462302

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  13  8
12  14  8
13  15  8
13  16  8
14  17  8
15  18  8
16  19  8
18  20  8
19  20  8
6  2  6
4  15  8
4  17  8

$$$$