68028180
  -OEChem-05231307072D

 48 50  0     1  0  0  0  0  0999 V2000
    4.5981    2.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -3.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    1.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
 13  2  1  6  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 42  1  0  0  0  0
  4 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  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 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68028180

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
381

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx8AAAHgAQAAAADSjBngQ8wPLIEACoAzV3VACCgCAxEiAI2KG4dJgIYPLAkZGUIAhglADIyAcYiICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-4-cyclohexyl-N-(3-quinolyl)butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-4-cyclohexyl-N-(3-quinolinyl)butanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-4-cyclohexyl-N-quinolin-3-ylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-4-cyclohexyl-N-quinolin-3-yl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-4-cyclohexyl-N-(3-quinolyl)butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25N3O/c20-17(11-10-14-6-2-1-3-7-14)19(23)22-16-12-15-8-4-5-9-18(15)21-13-16/h4-5,8-9,12-14,17H,1-3,6-7,10-11,20H2,(H,22,23)/t17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WNFVPLKUPFDRKI-KRWDZBQOSA-N

> <PUBCHEM_XLOGP3>
4.5

> <PUBCHEM_EXACT_MASS>
311.199762

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
311.4213

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)CCC(C(=O)NC2=CC3=CC=CC=C3N=C2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)CC[C@@H](C(=O)NC2=CC3=CC=CC=C3N=C2)N

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.199762

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  17  8
16  18  8
18  19  8
18  20  8
19  21  8
13  2  6
20  22  8
21  23  8
22  23  8
4  17  8
4  19  8

$$$$