69345560
  -OEChem-05112408152D

 41 43  0     1  0  0  0  0  0999 V2000
    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
   11.2651   -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
    1.4643   -0.5548    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   -2.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  2  0  0  0  0
  5 13  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 29  1  0  0  0  0
 11 17  2  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  2  0  0  0  0
 15 31  1  0  0  0  0
 16 20  2  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 22  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69345560

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
448

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADQjBngQ8wPLIEACoAzV3VACCgCAxEiAI2CE4dJgIYPLAlZGUIAhglADIyAcdiMCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-phenyl-N-(3-quinolinyl)butanediamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenyl-<I>N</I>-quinolin-3-ylbutanediamide

> <PUBCHEM_IUPAC_NAME>
2-phenyl-N-quinolin-3-ylbutanediamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenyl-N-quinolin-3-yl-butanediamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17N3O2/c20-18(23)11-16(13-6-2-1-3-7-13)19(24)22-15-10-14-8-4-5-9-17(14)21-12-15/h1-10,12,16H,11H2,(H2,20,23)(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
KJSHHHZVUNSTAW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
319.132076794

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
319.4

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

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

> <PUBCHEM_CACTVS_TPSA>
85.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.132076794

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  16  8
11  17  8
12  15  8
12  19  8
14  15  8
14  18  8
14  21  8
16  20  8
17  20  8
18  22  8
21  23  8
22  24  8
23  24  8
4  18  8
4  19  8
6  7  3
8  10  8
8  11  8

$$$$