69253371
  -OEChem-04252407002D

 42 44  0     1  0  0  0  0  0999 V2000
    2.0000   -1.2085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -2.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.2327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8602    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7822    0.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3836   -0.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0723   -0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4708    0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972   -1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4573    1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632    1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4573    3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632    3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 10  2  0  0  0  0
  7  3  1  1  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 33  1  0  0  0  0
 13 19  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 35  1  0  0  0  0
 16 22  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69253371

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
413

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IQAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHwAQAAAADCjBngw8wPLIEACoAzV3VACCgCAxEiAI2KG4dJgIYPLAkZGUIAhglADIyAcYiICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-amino-N-(6-fluoro-3-quinolyl)-4-phenyl-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-amino-N-(6-fluoro-3-quinolinyl)-4-phenylbutanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-amino-<I>N</I>-(6-fluoroquinolin-3-yl)-4-phenylbutanamide

> <PUBCHEM_IUPAC_NAME>
(2R)-2-amino-N-(6-fluoroquinolin-3-yl)-4-phenylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-azanyl-N-(6-fluoranylquinolin-3-yl)-4-phenyl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-amino-N-(6-fluoro-3-quinolyl)-4-phenyl-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18FN3O/c20-15-7-9-18-14(10-15)11-16(12-22-18)23-19(24)17(21)8-6-13-4-2-1-3-5-13/h1-5,7,9-12,17H,6,8,21H2,(H,23,24)/t17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IWGQZONWZADDBN-QGZVFWFLSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
323.14339037

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18FN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
323.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCC(C(=O)NC2=CN=C3C=CC(=CC3=C2)F)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC[C@H](C(=O)NC2=CN=C3C=CC(=CC3=C2)F)N

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.14339037

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  15  8
11  17  8
12  18  8
13  19  8
14  15  8
14  16  8
14  20  8
16  22  8
18  21  8
19  21  8
20  23  8
22  24  8
23  24  8
7  3  5
5  16  8
5  17  8
9  12  8
9  13  8

$$$$