
 IPSU

 57 61  0  0  0  0  0  0  0  0999 V2000
    3.8622    3.6067   -5.0496 C   0  0  0  0  0
    3.0389    4.5966   -4.4391 O   0  0  0  0  0
    3.2986    4.7574   -3.0907 C   0  0  0  0  0
    4.2919    4.0635   -2.5126 N   0  0  0  0  0
    4.5104    4.2522   -1.2012 C   0  0  0  0  0
    3.7739    5.1099   -0.4719 N   0  0  0  0  0
    2.7913    5.7883   -1.0945 C   0  0  0  0  0
    2.5059    5.6511   -2.4246 C   0  0  0  0  0
    5.5336    3.5215   -0.5772 N   0  0  0  0  0
    5.9477    4.0636    0.7168 C   0  0  0  0  0
    6.9759    3.1505    1.3921 C   0  0  0  0  0
    8.1758    2.8171    0.4760 C   0  0  0  0  0
    9.0289    4.0539    0.1309 C   0  0  0  0  0
    9.7408    4.5939    1.3594 C   0  0  0  0  0
   10.6358    3.5181    1.9389 C   0  0  0  0  0
   10.0040    2.2151    2.0818 N   0  0  0  0  0
    9.0390    1.7562    1.1886 C   0  0  0  0  0
    8.8060    0.5546    1.0416 O   0  0  0  0  0
   10.7687    1.2139    2.8235 C   0  0  0  0  0
   10.1165    0.9486    4.1414 C   0  0  0  0  0
    9.1273    0.0124    4.3827 C   0  0  0  0  0
    8.8197    0.0363    5.7136 N   0  0  0  0  0
    9.5908    0.9716    6.3618 C   0  0  0  0  0
    9.6239    1.3280    7.7155 C   0  0  0  0  0
   10.5192    2.3291    8.1009 C   0  0  0  0  0
   11.3488    2.9457    7.1683 C   0  0  0  0  0
   11.3075    2.5724    5.8199 C   0  0  0  0  0
   10.4109    1.5668    5.4011 C   0  0  0  0  0
    7.5939    2.1972   -0.8153 C   0  0  0  0  0
    6.5798    3.1012   -1.5082 C   0  0  0  0  0
    3.5805    3.5438   -6.1052 H   0  0  0  0  0
    3.6964    2.6207   -4.6012 H   0  0  0  0  0
    4.9206    3.8867   -5.0047 H   0  0  0  0  0
    2.2261    6.4669   -0.4642 H   0  0  0  0  0
    1.7139    6.2007   -2.9130 H   0  0  0  0  0
    5.0900    4.1396    1.3981 H   0  0  0  0  0
    6.3621    5.0728    0.5981 H   0  0  0  0  0
    7.3004    3.6005    2.3371 H   0  0  0  0  0
    6.4730    2.2152    1.6776 H   0  0  0  0  0
    8.4288    4.8574   -0.3077 H   0  0  0  0  0
    9.7807    3.7845   -0.6230 H   0  0  0  0  0
   10.3447    5.4683    1.0899 H   0  0  0  0  0
    9.0199    4.9344    2.1099 H   0  0  0  0  0
   11.5056    3.3785    1.2850 H   0  0  0  0  0
   11.0023    3.8418    2.9183 H   0  0  0  0  0
   11.7957    1.5693    2.9680 H   0  0  0  0  0
   10.8427    0.2849    2.2458 H   0  0  0  0  0
    8.6233   -0.6678    3.7068 H   0  0  0  0  0
    8.1312   -0.5517    6.1615 H   0  0  0  0  0
    8.9803    0.8467    8.4444 H   0  0  0  0  0
   10.5679    2.6290    9.1453 H   0  0  0  0  0
   12.0378    3.7230    7.4895 H   0  0  0  0  0
   11.9652    3.0581    5.1062 H   0  0  0  0  0
    8.4013    1.9462   -1.5145 H   0  0  0  0  0
    7.0920    1.2480   -0.5803 H   0  0  0  0  0
    7.0838    3.9741   -1.9412 H   0  0  0  0  0
    6.1583    2.5211   -2.3389 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  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
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  9 30  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 29  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 28  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  2  0  0  0
 27 53  1  0  0  0
 29 30  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
M  END

>  <Chemical Name>
IPSU

>  <PubChem CID>
56970858

>  <Formula>
C23H27N5O2

>  <Molecular Weight>
405.502000

>  <IUPAC Name>
2-(1H-indol-3-ylmethyl)-9-(4-methoxypyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=NC(=NC=C1)N2CCC3(CCCN(C3=O)CC4=CNC5=CC=CC=C54)CC2

>  <Isomeric SMILES>
COC1=NC(=NC=C1)N2CCC3(CCCN(C3=O)CC4=CNC5=CC=CC=C54)CC2

>  <InChI Std. ID>
InChI=1S/C23H27N5O2/c1-30-20-7-11-24-22(26-20)27-13-9-23(10-14-27)8-4-12-28(21(23)29)16-17-15-25-19-6-3-2-5-18(17)19/h2-3,5-7,11,15,25H,4,8-10,12-14,16H2,1H3

>  <InChI Key>
PCMHOSYCWRRHTG-UHFFFAOYSA-N

