69253458
  -OEChem-05142415552D

 42 44  0     1  0  0  0  0  0999 V2000
    8.9962    3.7673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.7327    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
    8.9962    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2673    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
    3.8000   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181   -0.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196   -0.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082   -0.8153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067   -0.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -1.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    0.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    2.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  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  1  0  0  0  0
  5 19  2  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  2  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 35  1  0  0  0  0
 16 22  2  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69253458

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <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-4-(4-fluorophenyl)-N-(3-quinolyl)butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-amino-4-(4-fluorophenyl)-N-(3-quinolinyl)butanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-amino-4-(4-fluorophenyl)-<I>N</I>-quinolin-3-ylbutanamide

> <PUBCHEM_IUPAC_NAME>
(2R)-2-amino-4-(4-fluorophenyl)-N-quinolin-3-ylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-azanyl-4-(4-fluorophenyl)-N-quinolin-3-yl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-amino-4-(4-fluorophenyl)-N-(3-quinolyl)butyramide

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

> <PUBCHEM_IUPAC_INCHIKEY>
PWFABTPZZSVUEM-QGZVFWFLSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
323.14339037

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18FN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
323.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=C(C=N2)NC(=O)C(CCC3=CC=C(C=C3)F)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=C(C=N2)NC(=O)[C@@H](CCC3=CC=C(C=C3)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  19  8
12  17  8
13  18  8
14  15  8
14  16  8
14  21  8
16  22  8
17  20  8
18  20  8
21  23  8
22  24  8
23  24  8
7  3  5
5  16  8
5  19  8
9  12  8
9  13  8

$$$$