69253023
  -OEChem-05082402432D

 39 41  0     1  0  0  0  0  0999 V2000
    7.2641   -1.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9962   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    0.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252    1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  5  3  1  6  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  2  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  2  0  0  0  0
 15 32  1  0  0  0  0
 16 20  2  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69253023

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
367

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADCjBngQ8wPLIEACoAzV3VACCgCAxEiAI2KG4dJgIYPLAkZGUIAhglADIyAcYiICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-amino-3-phenyl-N-(3-quinolyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-amino-3-phenyl-N-(3-quinolinyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-amino-3-phenyl-<I>N</I>-quinolin-3-ylpropanamide

> <PUBCHEM_IUPAC_NAME>
(2R)-2-amino-3-phenyl-N-quinolin-3-ylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-azanyl-3-phenyl-N-quinolin-3-yl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-amino-3-phenyl-N-(3-quinolyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N3O/c19-16(10-13-6-2-1-3-7-13)18(22)21-15-11-14-8-4-5-9-17(14)20-12-15/h1-9,11-12,16H,10,19H2,(H,21,22)/t16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BUROFBSKYVBNLJ-MRXNPFEDSA-N

> <PUBCHEM_XLOGP3>
3

> <PUBCHEM_EXACT_MASS>
291.137162174

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
291.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(C(=O)NC2=CC3=CC=CC=C3N=C2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C[C@H](C(=O)NC2=CC3=CC=CC=C3N=C2)N

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.137162174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
10  13  8
10  14  8
10  18  8
11  16  8
12  17  8
14  19  8
16  20  8
17  20  8
18  21  8
19  22  8
21  22  8
5  3  6
4  14  8
4  15  8
7  11  8
7  12  8
9  13  8
9  15  8

$$$$