69254618
  -OEChem-04242413502D

 46 48  0     1  0  0  0  0  0999 V2000
    7.2641   -2.7327    0.0000 O   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
    6.3981   -1.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.7327    0.0000 N   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
    2.9061   -1.1980    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
    3.8000   -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
    4.6660   -1.2327    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
    8.1301   -1.2327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1301   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2673    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
    7.2641   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -1.1282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.8180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -2.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -3.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -0.7282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -0.7190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -3.7464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -3.7371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    0.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196   -0.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082   -0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    0.3750    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
    6.3981   -0.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 10  1  0  0  0  0
  2 16  2  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  3 39  1  0  0  0  0
 13  4  1  1  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69254618

> <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>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxwAAAHgAQAAAADCjBngQ8wJLIEACoAzV3VACCgCAxEiAI2KG4dJgIYPLAkZGUIAhglADIyAcYiICOAAAAAAAAAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-amino-4-phenyl-N-(5,6,7,8-tetrahydroquinolin-3-yl)butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-amino-4-phenyl-N-(5,6,7,8-tetrahydroquinolin-3-yl)butanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-amino-4-phenyl-<I>N</I>-(5,6,7,8-tetrahydroquinolin-3-yl)butanamide

> <PUBCHEM_IUPAC_NAME>
(2R)-2-amino-4-phenyl-N-(5,6,7,8-tetrahydroquinolin-3-yl)butanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-azanyl-4-phenyl-N-(5,6,7,8-tetrahydroquinolin-3-yl)butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-amino-4-phenyl-N-(5,6,7,8-tetrahydroquinolin-3-yl)butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23N3O/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/h1-3,6-7,12-13,17H,4-5,8-11,20H2,(H,22,23)/t17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IHPWTDKKDZZNMF-QGZVFWFLSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
309.184112366

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
309.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2=C(C1)C=C(C=N2)NC(=O)C(CCC3=CC=CC=C3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2=C(C1)C=C(C=N2)NC(=O)[C@@H](CCC3=CC=CC=C3)N

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.184112366

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
12  16  8
18  19  8
18  20  8
19  21  8
2  10  8
2  16  8
20  22  8
21  23  8
22  23  8
13  4  5
9  10  8
9  11  8

$$$$