69345594
  -OEChem-05062410172D

 41 43  0     1  0  0  0  0  0999 V2000
   11.5942   -2.3877    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.3877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.3877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.1123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.3877    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1301    0.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -0.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    1.1949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196    0.5047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592   -2.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -3.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.5777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.0423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    2.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    2.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.5548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  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 19  1  0  0  0  0
  5 20  2  0  0  0  0
  6 14  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  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 17  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  2  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 22  2  0  0  0  0
 16 32  1  0  0  0  0
 17 21  2  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  2  0  0  0  0
 20 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69345594

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
479

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHwAQAAAADQjBngw8wPLIEACoAzV3VACCgCAxEiAI2CE4dJgIYPLAlZGUIAhglADIyAcdiMCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-fluorophenyl)-N-(3-quinolyl)butanediamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-fluorophenyl)-N-(3-quinolinyl)butanediamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-fluorophenyl)-<I>N</I>-quinolin-3-ylbutanediamide

> <PUBCHEM_IUPAC_NAME>
2-(4-fluorophenyl)-N-quinolin-3-ylbutanediamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-fluorophenyl)-N-quinolin-3-yl-butanediamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-fluorophenyl)-N-(3-quinolyl)succinamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
VHHNMMYYJYZDMU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
337.12265492

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
337.3

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=C(C=N2)NC(=O)C(CC(=O)N)C3=CC=C(C=C3)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>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  17  8
12  18  8
13  16  8
13  20  8
15  16  8
15  19  8
15  22  8
17  21  8
18  21  8
19  23  8
22  24  8
23  25  8
24  25  8
5  19  8
5  20  8
7  8  3
9  11  8
9  12  8

$$$$