
 SMR000624270

 70 74  0  0  0  0  0  0  0  0999 V2000
    5.3087   -0.8612   -2.0696 C   0  0  0  0  0
    4.4606   -0.6176   -0.8093 C   0  0  0  0  0
    2.9731   -0.9189   -1.0688 C   0  0  0  0  0
    2.6794   -2.4130   -1.1637 C   0  0  0  0  0
    3.2968   -3.1817    0.0005 C   0  0  0  0  0
    4.7802   -2.8197    0.1999 C   0  0  0  0  0
    5.0057   -1.3555    0.3596 N   0  0  0  0  0
    4.4843   -0.8407    1.6551 C   0  0  0  0  0
    4.8177    0.6293    1.9853 C   0  0  0  0  0
    6.2479    0.8757    2.0123 N   0  0  0  0  0
    6.9016    1.3144    3.1398 C   0  0  0  0  0
    6.3407    1.5445    4.2066 O   0  0  0  0  0
    8.3876    1.5059    2.9350 C   0  0  0  0  0
    9.0759    1.8944    4.2460 C   0  0  0  0  0
   10.5519    2.0206    4.0775 C   0  0  0  0  0
   11.1500    2.2887    2.9306 N   0  0  0  0  0
   12.4930    2.0879    3.0856 N   0  0  0  0  0
   12.7042    1.7231    4.3293 C   0  0  0  0  0
   11.5209    1.7751    5.0354 N   0  0  0  0  0
   11.4766    1.5550    6.4244 C   0  0  0  0  0
   10.3391    1.7767    7.2067 C   0  0  0  0  0
   10.3814    1.5184    8.5805 C   0  0  0  0  0
   11.5510    1.0504    9.1764 C   0  0  0  0  0
   12.6945    0.8564    8.4034 C   0  0  0  0  0
   12.6668    1.1200    7.0270 C   0  0  0  0  0
   13.9185    0.9407    6.2336 C   0  0  0  0  0
   14.9110    0.4794    6.7940 O   0  0  0  0  0
   13.8988    1.3161    4.8948 N   0  0  0  0  0
   15.1246    1.2447    4.1102 C   0  0  0  0  0
   15.9450    2.5101    4.2108 C   0  0  0  0  0
   16.9169    2.6490    5.2125 C   0  0  0  0  0
   17.6711    3.8186    5.3121 C   0  0  0  0  0
   17.4581    4.8637    4.4155 C   0  0  0  0  0
   16.4864    4.7427    3.4235 C   0  0  0  0  0
   15.7297    3.5738    3.3232 C   0  0  0  0  0
    5.3926   -3.6669    1.3227 C   0  0  0  0  0
    6.3685   -0.6703   -1.8681 H   0  0  0  0  0
    4.9993   -0.1780   -2.8688 H   0  0  0  0  0
    5.2157   -1.8776   -2.4626 H   0  0  0  0  0
    4.5543    0.4587   -0.6334 H   0  0  0  0  0
    2.6435   -0.4252   -1.9911 H   0  0  0  0  0
    2.3668   -0.4882   -0.2623 H   0  0  0  0  0
    1.5959   -2.5773   -1.1840 H   0  0  0  0  0
    3.0719   -2.8073   -2.1082 H   0  0  0  0  0
    2.7257   -2.9805    0.9150 H   0  0  0  0  0
    3.1973   -4.2570   -0.1925 H   0  0  0  0  0
    5.3208   -3.1365   -0.7007 H   0  0  0  0  0
    4.9234   -1.4258    2.4705 H   0  0  0  0  0
    3.3988   -0.9676    1.7244 H   0  0  0  0  0
    4.3787    0.8790    2.9573 H   0  0  0  0  0
    4.3815    1.3198    1.2588 H   0  0  0  0  0
    6.7734    0.6067    1.1875 H   0  0  0  0  0
    8.5321    2.2852    2.1772 H   0  0  0  0  0
    8.8098    0.5699    2.5493 H   0  0  0  0  0
    8.8472    1.1175    4.9836 H   0  0  0  0  0
    8.6712    2.8438    4.6163 H   0  0  0  0  0
    9.4150    2.1786    6.8059 H   0  0  0  0  0
    9.4976    1.6921    9.1920 H   0  0  0  0  0
   11.5778    0.8505   10.2454 H   0  0  0  0  0
   13.6096    0.5076    8.8795 H   0  0  0  0  0
   14.8813    1.0338    3.0611 H   0  0  0  0  0
   15.7255    0.3922    4.4506 H   0  0  0  0  0
   17.0876    1.8435    5.9250 H   0  0  0  0  0
   18.4226    3.9133    6.0914 H   0  0  0  0  0
   18.0462    5.7741    4.4929 H   0  0  0  0  0
   16.3148    5.5600    2.7279 H   0  0  0  0  0
   14.9679    3.4972    2.5490 H   0  0  0  0  0
    4.8344   -3.5852    2.2605 H   0  0  0  0  0
    6.4336   -3.3804    1.5067 H   0  0  0  0  0
    5.3905   -4.7256    1.0383 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
  9 51  1  0  0  0
 10 11  1  0  0  0
 10 52  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 13 54  1  0  0  0
 14 15  1  0  0  0
 14 55  1  0  0  0
 14 56  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 28  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 22 23  2  0  0  0
 22 58  1  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 24 25  2  0  0  0
 24 60  1  0  0  0
 25 26  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 63  1  0  0  0
 32 33  2  0  0  0
 32 64  1  0  0  0
 33 34  1  0  0  0
 33 65  1  0  0  0
 34 35  2  0  0  0
 34 66  1  0  0  0
 35 67  1  0  0  0
 36 68  1  0  0  0
 36 69  1  0  0  0
 36 70  1  0  0  0
M  END

>  <Chemical Name>
SMR000624270

>  <PubChem CID>
20880788

>  <Formula>
C28H34N6O2

>  <Molecular Weight>
486.620000

>  <IUPAC Name>
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]propanamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CCCC(N1CCNC(=O)CCC2=NN=C3N2C4=CC=CC=C4C(=O)N3CC5=CC=CC=C5)C

>  <Isomeric SMILES>
CC1CCCC(N1CCNC(=O)CCC2=NN=C3N2C4=CC=CC=C4C(=O)N3CC5=CC=CC=C5)C

>  <InChI Std. ID>
InChI=1S/C28H34N6O2/c1-20-9-8-10-21(2)32(20)18-17-29-26(35)16-15-25-30-31-28-33(19-22-11-4-3-5-12-22)27(36)23-13-6-7-14-24(23)34(25)28/h3-7,11-14,20-21H,8-10,15-19H2,1-2H3,(H,29,35)

>  <InChI Key>
AKJYPSYIENCAAT-UHFFFAOYSA-N

