
 CP 93129

 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.9437    1.0538    0.7116 C   0  0  0  0  0
    0.5661    1.0351    0.9973 C   0  0  0  0  0
    1.3249    0.7251   -0.2156 N   0  0  0  0  0
    0.9935   -0.6112   -0.7108 C   0  0  0  0  0
   -0.4724   -0.9265   -0.6894 C   0  0  0  0  0
   -1.3887   -0.1686   -0.0574 C   0  0  0  0  0
   -2.7852   -0.4779    0.0081 C   0  0  0  0  0
   -3.2963   -1.7618    0.1419 C   0  0  0  0  0
   -4.6720   -1.6904    0.1962 N   0  0  0  0  0
   -5.0370   -0.3826    0.0944 C   0  0  0  0  0
   -3.9062    0.3836   -0.0317 C   0  0  0  0  0
   -4.0557    1.7452   -0.1744 N   0  0  0  0  0
   -5.3064    2.3249   -0.1814 C   0  0  0  0  0
   -5.4697    3.5352   -0.3089 O   0  0  0  0  0
   -6.4963    1.4165   -0.0245 C   0  0  0  0  0
   -6.3616    0.0849    0.1073 C   0  0  0  0  0
   -1.1780    1.9522    0.1280 H   0  0  0  0  0
   -1.4726    1.1288    1.6697 H   0  0  0  0  0
    0.8705    2.0199    1.3688 H   0  0  0  0  0
    0.7999    0.3102    1.7876 H   0  0  0  0  0
    2.3227    0.7668   -0.0169 H   0  0  0  0  0
    1.5216   -1.3678   -0.1182 H   0  0  0  0  0
    1.3593   -0.6942   -1.7398 H   0  0  0  0  0
   -0.7748   -1.8235   -1.2216 H   0  0  0  0  0
   -2.8026   -2.7213    0.2166 H   0  0  0  0  0
   -5.2955   -2.4809    0.2950 H   0  0  0  0  0
   -3.2528    2.3409   -0.3050 H   0  0  0  0  0
   -7.4625    1.9043   -0.0303 H   0  0  0  0  0
   -7.2153   -0.5731    0.2160 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  4 23  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
 10 11  2  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 28  1  0  0  0
 16 29  1  0  0  0
M  END

>  <Chemical Name>
CP 93129

>  <PubChem CID>
124007

>  <Formula>
C12H13N3O

>  <Molecular Weight>
215.256000

>  <IUPAC Name>
3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one

>  <XlogP>
-0.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CNCC=C1C2=CNC3=C2NC(=O)C=C3

>  <Isomeric SMILES>
C1CNCC=C1C2=CNC3=C2NC(=O)C=C3

>  <InChI Std. ID>
InChI=1S/C12H13N3O/c16-11-2-1-10-12(15-11)9(7-14-10)8-3-5-13-6-4-8/h1-3,7,13-14H,4-6H2,(H,15,16)

>  <InChI Key>
PJYVGMRFPFNZCT-UHFFFAOYSA-N

