70177976
  -OEChem-05092402582D

 61 63  0     1  0  0  0  0  0999 V2000
    8.1301   -1.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6204   -3.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9667   -2.0886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4394   -1.3260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.4059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6095   -2.8395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4449   -1.4305    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8622   -1.0941    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7757   -0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9449   -2.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.9059    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1301    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0272   -2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0217   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7825   -1.9505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3422   -1.4318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2773   -0.3229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4657   -0.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7533   -2.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5113   -2.5487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5060   -2.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6916   -0.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.7159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    2.4885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196    1.7982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    2.7159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162    3.4059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.0259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762    3.4059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522    1.3690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.5959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    2.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5789   -1.7587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8508   -1.4345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2261   -2.7747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3573   -3.4059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.9041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.7487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.7388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.9270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  2  0  0  0  0
  3 19  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 39  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 41  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  1  0  0  0  0
  7 53  1  0  0  0  0
  8 22  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
  9 25  2  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 58  1  0  0  0  0
 29 31  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  2  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70177976

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
643

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAACx8AAAHgAQAAAADSjBngQ+wPLIEACoAzV3VACCgCAxEiAI2KG4dJgIYPLA0bGUIAhglgDIyAccgYAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(2-aminoacetyl)amino]-N-[3-methyl-1-(3-quinolylcarbamoyl)butyl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2-amino-1-oxoethyl)amino]-N-[4-methyl-1-oxo-1-(3-quinolinylamino)pentan-2-yl]-2-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(2-aminoacetyl)amino]-<I>N</I>-[4-methyl-1-oxo-1-(quinolin-3-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-[(2-aminoacetyl)amino]-N-[4-methyl-1-oxo-1-(quinolin-3-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-azanylethanoylamino)-N-[4-methyl-1-oxidanylidene-1-(quinolin-3-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(glycylamino)-N-[3-methyl-1-(3-quinolylcarbamoyl)butyl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30N6O3/c1-13(2)7-19(28-21(30)18-9-16(12-25-18)26-20(29)10-23)22(31)27-15-8-14-5-3-4-6-17(14)24-11-15/h3-6,8,11,13,16,18-19,25H,7,9-10,12,23H2,1-2H3,(H,26,29)(H,27,31)(H,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
LACZSAODGUYHHN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
426.23793884

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30N6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
426.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C(=O)NC1=CC2=CC=CC=C2N=C1)NC(=O)C3CC(CN3)NC(=O)CN

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(C(=O)NC1=CC2=CC=CC=C2N=C1)NC(=O)C3CC(CN3)NC(=O)CN

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.23793884

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  14  3
15  16  3
23  24  8
23  25  8
24  26  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
10  5  3
9  25  8
9  27  8

$$$$