69345523
  -OEChem-05142410252D

 41 43  0     1  0  0  0  0  0999 V2000
    2.0000   -0.3635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    0.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.3877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.3877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    2.1123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.3877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9942    0.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4573   -0.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7822    1.1949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3836    0.5047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    0.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233   -2.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292   -0.5777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -3.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -2.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292   -2.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -3.0423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -2.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    2.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233    2.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  2  0  0  0  0
  5 20  1  0  0  0  0
  6 14  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 30  1  0  0  0  0
 12 19  2  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 32  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69345523

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
481

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHwAQAAAADQjBngw8wPLIEACoAzV3VACCgCAxEiAI2CE4dJgIYPLAlZGUIAhglADIyAcdiMCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-N-(6-fluoro-3-quinolyl)-2-phenyl-butanediamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-N-(6-fluoro-3-quinolinyl)-2-phenylbutanediamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-<I>N</I>-(6-fluoroquinolin-3-yl)-2-phenylbutanediamide

> <PUBCHEM_IUPAC_NAME>
(2R)-N-(6-fluoroquinolin-3-yl)-2-phenylbutanediamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-N-(6-fluoranylquinolin-3-yl)-2-phenyl-butanediamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-N-(6-fluoro-3-quinolyl)-2-phenyl-succinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16FN3O2/c20-14-6-7-17-13(8-14)9-15(11-22-17)23-19(25)16(10-18(21)24)12-4-2-1-3-5-12/h1-9,11,16H,10H2,(H2,21,24)(H,23,25)/t16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HCTOZCOCWIWAQL-MRXNPFEDSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
337.12265492

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
337.3

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

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

> <PUBCHEM_CACTVS_TPSA>
85.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.12265492

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  18  8
12  19  8
13  16  8
13  20  8
15  16  8
15  17  8
15  22  8
17  23  8
18  21  8
19  21  8
22  24  8
23  25  8
24  25  8
5  17  8
5  20  8
7  8  6
9  11  8
9  12  8

$$$$