69345107
  -OEChem-04232421302D

 38 40  0     1  0  0  0  0  0999 V2000
    7.2641   -1.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.0427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.4573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.0427    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9962   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    0.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592   -1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.6627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.2327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.6973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  2  0  0  0  0
  5 11  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  2  0  0  0  0
 12 26  1  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  0  0  0  0
 14 19  2  0  0  0  0
 14 28  1  0  0  0  0
 15 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 22  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69345107

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
434

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADQjBngQ8wPLIEACoAzV3VACCgCAxEiAI2CE4dJgIYPrI1ZGUIAhglADIyAcYiMCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenyl-N'-(3-quinolyl)propanediamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-phenyl-N'-(3-quinolinyl)propanediamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenyl-<I>N</I>&apos;-quinolin-3-ylpropanediamide

> <PUBCHEM_IUPAC_NAME>
2-phenyl-N'-quinolin-3-ylpropanediamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenyl-N'-quinolin-3-yl-propanediamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenyl-N'-(3-quinolyl)malonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15N3O2/c19-17(22)16(12-6-2-1-3-7-12)18(23)21-14-10-13-8-4-5-9-15(13)20-11-14/h1-11,16H,(H2,19,22)(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
TWWOWOTWXHBZQA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
305.116426730

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
305.3

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

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

> <PUBCHEM_CACTVS_TPSA>
85.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.116426730

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  12  8
10  15  8
10  17  8
13  18  8
14  19  8
15  20  8
17  22  8
18  21  8
19  21  8
20  23  8
22  23  8
4  15  8
4  16  8
6  8  3
7  13  8
7  14  8
9  12  8
9  16  8

$$$$