70290702
  -OEChem-05042423412D

 56 59  0     1  0  0  0  0  0999 V2000
    9.8622   -0.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6418   -1.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.7327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8327   -2.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8109   -2.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3109   -2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.2327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1301   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607   -1.1135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2127   -2.7272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7679   -3.3438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6193   -3.5248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3773   -3.1873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8125   -2.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7257   -1.6083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7707   -0.7195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    0.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196   -0.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082   -0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 40  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 45  1  0  0  0  0
  6 24  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 24  1  0  0  0  0
 18 21  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  2  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 21 25  2  0  0  0  0
 21 49  1  0  0  0  0
 22 25  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  2  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70290702

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
578

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACx9AAAHgAQAAAADCjBngQ8wPLIEACoAzV3VACCgCAxEiAI2KG4dJgIYPLAkbGUIAhglgDIyAcYiYCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-phenyl-1-(3-quinolylcarbamoyl)propyl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-oxo-4-phenyl-1-(3-quinolinylamino)butan-2-yl]-2-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-oxidanylidene-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-phenyl-1-(3-quinolylcarbamoyl)propyl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26N4O2/c29-23(21-11-6-14-25-21)28-22(13-12-17-7-2-1-3-8-17)24(30)27-19-15-18-9-4-5-10-20(18)26-16-19/h1-5,7-10,15-16,21-22,25H,6,11-14H2,(H,27,30)(H,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
GKBPWWIVMHEDFS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
402.20557608

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(NC1)C(=O)NC(CCC2=CC=CC=C2)C(=O)NC3=CC4=CC=CC=C4N=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(NC1)C(=O)NC(CCC2=CC=CC=C2)C(=O)NC3=CC4=CC=CC=C4N=C3

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.20557608

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
12  13  3
16  18  8
16  19  8
17  20  8
17  24  8
18  21  8
19  22  8
20  23  8
21  25  8
22  25  8
23  26  8
23  27  8
26  28  8
27  29  8
28  30  8
29  30  8
6  24  8
6  26  8
7  11  3

$$$$