
 SMR000131481

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.2886   -2.4660    1.2095 C   0  0  0  0  0
    2.7859   -2.3978    1.1681 C   0  0  0  0  0
    3.5035   -2.9390    0.0977 C   0  0  0  0  0
    4.9001   -2.8643    0.0651 C   0  0  0  0  0
    5.6073   -2.2334    1.0961 C   0  0  0  0  0
    4.8828   -1.7256    2.1850 C   0  0  0  0  0
    3.4884   -1.8039    2.2200 C   0  0  0  0  0
    7.1168   -2.1431    1.1214 C   0  0  0  0  0
    7.8040   -2.0307   -0.2470 C   0  0  0  0  0
    9.2455   -1.8174   -0.1338 N   0  0  0  0  0
    9.8157   -0.5584   -0.0158 C   0  0  0  0  0
    9.2233    0.5068   -0.0166 O   0  0  0  0  0
   11.3117   -0.7212    0.0216 C   0  0  0  0  0
   11.5053   -2.2009    0.3375 C   0  0  0  0  0
   10.2332   -2.8982   -0.1726 C   0  0  0  0  0
    9.8852   -4.0782    0.7422 C   0  0  0  0  0
   10.4716   -3.4317   -1.6180 C   0  0  0  0  0
   10.8676   -4.5760   -1.8308 O   0  0  0  0  0
   10.3863   -2.4960   -2.6276 N   0  0  0  0  0
   10.6011   -2.8491   -4.0168 C   0  0  0  0  0
   11.9911   -2.5701   -4.5203 C   0  0  0  0  0
   12.1941   -2.3465   -5.8812 C   0  0  0  0  0
   13.4022   -2.1426   -6.4560 N   0  0  0  0  0
   14.4746   -2.1798   -5.6390 C   0  0  0  0  0
   14.3924   -2.4113   -4.2774 C   0  0  0  0  0
   13.1338   -2.6164   -3.7161 C   0  0  0  0  0
    0.8782   -2.8428    0.2669 H   0  0  0  0  0
    0.8701   -1.4678    1.3759 H   0  0  0  0  0
    0.9627   -3.1319    2.0145 H   0  0  0  0  0
    2.9808   -3.4251   -0.7232 H   0  0  0  0  0
    5.4143   -3.3112   -0.7809 H   0  0  0  0  0
    5.4022   -1.2584    3.0196 H   0  0  0  0  0
    2.9540   -1.3949    3.0746 H   0  0  0  0  0
    7.4872   -3.0235    1.6574 H   0  0  0  0  0
    7.4089   -1.2708    1.7213 H   0  0  0  0  0
    7.3822   -1.1763   -0.7908 H   0  0  0  0  0
    7.6409   -2.9216   -0.8617 H   0  0  0  0  0
   11.7262   -0.4603   -0.9564 H   0  0  0  0  0
   11.7516   -0.0879    0.7958 H   0  0  0  0  0
   12.4263   -2.5914   -0.1091 H   0  0  0  0  0
   11.5999   -2.3130    1.4258 H   0  0  0  0  0
    9.6987   -3.7474    1.7696 H   0  0  0  0  0
   10.6996   -4.8113    0.7741 H   0  0  0  0  0
    8.9900   -4.6036    0.3908 H   0  0  0  0  0
   10.0048   -1.5821   -2.4190 H   0  0  0  0  0
    9.8774   -2.2573   -4.5890 H   0  0  0  0  0
   10.3689   -3.9087   -4.1715 H   0  0  0  0  0
   11.3618   -2.3335   -6.5810 H   0  0  0  0  0
   15.4338   -2.0227   -6.1239 H   0  0  0  0  0
   15.2882   -2.4457   -3.6676 H   0  0  0  0  0
   13.0609   -2.8316   -2.6544 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
M  END

>  <Chemical Name>
SMR000131481

>  <PubChem CID>
4550256

>  <Formula>
C21H25N3O2

>  <Molecular Weight>
351.450000

>  <IUPAC Name>
2-methyl-1-[2-(4-methylphenyl)ethyl]-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=C(C=C1)CCN2C(=O)CCC2(C)C(=O)NCC3=CN=CC=C3

>  <Isomeric SMILES>
CC1=CC=C(C=C1)CCN2C(=O)CCC2(C)C(=O)NCC3=CN=CC=C3

>  <InChI Std. ID>
InChI=1S/C21H25N3O2/c1-16-5-7-17(8-6-16)10-13-24-19(25)9-11-21(24,2)20(26)23-15-18-4-3-12-22-14-18/h3-8,12,14H,9-11,13,15H2,1-2H3,(H,23,26)

>  <InChI Key>
AAKYALYUIAIXEB-UHFFFAOYSA-N

