
 3-MPPI

 56 60  0  0  0  0  0  0  0  0999 V2000
    1.2995    1.8055    0.8481 C   0  0  0  0  0
    2.4668    1.3028    0.2153 O   0  0  0  0  0
    3.5944    2.0927    0.2329 C   0  0  0  0  0
    3.6557    3.3427    0.8671 C   0  0  0  0  0
    4.8253    4.1015    0.8317 C   0  0  0  0  0
    5.9405    3.6220    0.1592 C   0  0  0  0  0
    5.8921    2.3783   -0.4741 C   0  0  0  0  0
    4.7321    1.5813   -0.4494 C   0  0  0  0  0
    4.7020    0.2871   -1.0312 N   0  0  0  0  0
    4.7799   -0.7556    0.0195 C   0  0  0  0  0
    4.6940   -2.1734   -0.5903 C   0  0  0  0  0
    5.6683   -2.4543   -1.6736 N   0  0  0  0  0
    5.4533   -1.4122   -2.7131 C   0  0  0  0  0
    5.5658    0.0479   -2.2051 C   0  0  0  0  0
    7.0724   -2.4479   -1.2080 C   0  0  0  0  0
    7.4196   -3.5634   -0.2015 C   0  0  0  0  0
    8.8072   -3.4800    0.2488 N   0  0  0  0  0
    9.0877   -2.6308    1.3274 C   0  0  0  0  0
    8.2525   -1.9260    1.8858 O   0  0  0  0  0
   10.4620   -2.6564    1.7217 C   0  0  0  0  0
   11.4186   -3.3879    1.0822 C   0  0  0  0  0
   12.6553   -3.2034    1.7417 C   0  0  0  0  0
   13.9629   -3.6951    1.5628 C   0  0  0  0  0
   14.9720   -3.2925    2.4454 C   0  0  0  0  0
   14.6951   -2.4120    3.4894 C   0  0  0  0  0
   13.4060   -1.9067    3.6865 C   0  0  0  0  0
   12.4046   -2.3203    2.7998 C   0  0  0  0  0
   11.0622   -1.9946    2.7573 N   0  0  0  0  0
   11.0695   -4.1321   -0.0120 N   0  0  0  0  0
    9.7742   -4.1868   -0.4717 C   0  0  0  0  0
    9.5254   -4.8411   -1.4831 O   0  0  0  0  0
    0.4987    1.0737    0.7048 H   0  0  0  0  0
    0.9724    2.7463    0.3930 H   0  0  0  0  0
    1.4553    1.9190    1.9261 H   0  0  0  0  0
    2.8072    3.7545    1.4017 H   0  0  0  0  0
    4.8644    5.0655    1.3315 H   0  0  0  0  0
    6.8569    4.2054    0.1345 H   0  0  0  0  0
    6.8005    2.0342   -0.9556 H   0  0  0  0  0
    3.9551   -0.6576    0.7346 H   0  0  0  0  0
    5.7136   -0.6520    0.5864 H   0  0  0  0  0
    4.7718   -2.9228    0.2039 H   0  0  0  0  0
    3.6857   -2.3123   -1.0051 H   0  0  0  0  0
    6.1552   -1.5657   -3.5422 H   0  0  0  0  0
    4.4539   -1.5611   -3.1437 H   0  0  0  0  0
    6.6186    0.2424   -1.9786 H   0  0  0  0  0
    5.2686    0.7227   -3.0172 H   0  0  0  0  0
    7.3510   -1.4808   -0.7746 H   0  0  0  0  0
    7.7241   -2.5819   -2.0817 H   0  0  0  0  0
    7.2389   -4.5435   -0.6580 H   0  0  0  0  0
    6.7803   -3.4982    0.6846 H   0  0  0  0  0
   14.1911   -4.3846    0.7557 H   0  0  0  0  0
   15.9823   -3.6737    2.3153 H   0  0  0  0  0
   15.4948   -2.1133    4.1642 H   0  0  0  0  0
   13.1974   -1.2221    4.5026 H   0  0  0  0  0
   10.5882   -1.3735    3.4005 H   0  0  0  0  0
   11.7688   -4.6609   -0.5151 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 30  1  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 28  1  0  0  0
 21 29  1  0  0  0
 21 22  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 30 31  2  0  0  0
M  END

>  <Chemical Name>
3-MPPI

>  <PubChem CID>
4013695

>  <Formula>
C23H25N5O3

>  <Molecular Weight>
419.485000

>  <IUPAC Name>
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCN3C(=O)C4=C(C5=CC=CC=C5N4)NC3=O

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCN3C(=O)C4=C(C5=CC=CC=C5N4)NC3=O

>  <InChI Std. ID>
InChI=1S/C23H25N5O3/c1-31-19-9-5-4-8-18(19)27-13-10-26(11-14-27)12-15-28-22(29)21-20(25-23(28)30)16-6-2-3-7-17(16)24-21/h2-9,24H,10-15H2,1H3,(H,25,30)

>  <InChI Key>
AQASGOHUMGAWJJ-UHFFFAOYSA-N

