69254618
  -OEChem-05191321272D

 46 48  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
    7.1962    3.2327    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
    2.8660    1.7327    0.0000 N   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
    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
    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
    7.1962    1.2327    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
    3.7320    1.2327    0.0000 C   0  0  2  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
    2.8660   -0.2673    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
    4.5981    1.7327    0.0000 C   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
    3.7320   -1.7673    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   -2.7673    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
    2.8660   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0712    1.1282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4730    1.8180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4730    2.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0712    3.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515    0.7282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3497    0.7190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3497    3.7464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515    3.7371    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
    3.7320    1.8527    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
    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
    5.7932    3.0427    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
    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
    4.2690   -1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -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>
(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>
309.184112

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
309.40542

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2=NC=C(C=C2C1)NC(=O)C(CCC3=CC=CC=C3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2=NC=C(C=C2C1)NC(=O)[C@@H](CCC3=CC=CC=C3)N

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.184112

> <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>
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

$$$$