
 CHEMBL1222761

 65 68  0  0  0  0  0  0  0  0999 V2000
    6.4188   -0.6489    2.5835 C   0  0  0  0  0
    5.5843    0.5588    3.0039 C   0  0  0  0  0
    6.0764    1.1142    4.3369 C   0  0  0  0  0
    5.6429    1.5925    1.9847 N   0  0  0  0  0
    4.8380    1.5986    0.8645 C   0  0  0  0  0
    3.9253    0.7918    0.7006 O   0  0  0  0  0
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    6.4891    3.0519   -0.3271 N   0  0  0  0  0
    7.2132    2.3756   -1.3188 C   0  0  0  0  0
    8.5338    2.5884   -1.4700 C   0  0  0  0  0
    9.1902    3.4712   -0.6325 N   0  0  0  0  0
   10.5199    3.8125   -0.5921 C   0  0  0  0  0
   10.7152    4.6681    0.4699 C   0  0  0  0  0
    9.4472    4.8996    1.0556 C   0  0  0  0  0
    8.5259    4.1446    0.3599 C   0  0  0  0  0
    7.1094    3.9626    0.5571 C   0  0  0  0  0
    6.5002    4.4929    1.4805 O   0  0  0  0  0
   11.8932    5.2058    0.8852 N   0  0  0  0  0
   12.1933    5.2842    2.3250 C   0  0  0  0  0
   13.0331    4.0689    2.7288 C   0  0  0  0  0
   14.3591    4.0050    1.9309 C   0  0  0  0  0
   13.9716    3.9770    0.4312 C   0  0  0  0  0
   13.1008    5.1742    0.0505 C   0  0  0  0  0
   15.3051    5.1040    2.2806 N   0  0  0  0  0
   15.6485    5.1045    3.7090 C   0  0  0  0  0
   16.5507    5.0342    1.5063 C   0  0  0  0  0
    6.5661    1.4184   -2.2278 C   0  0  0  0  0
    6.0674    1.8544   -3.4620 C   0  0  0  0  0
    5.4704    0.9426   -4.3305 C   0  0  0  0  0
    5.3699   -0.4040   -3.9852 C   0  0  0  0  0
    5.8697   -0.8437   -2.7591 C   0  0  0  0  0
    6.4691    0.0634   -1.8833 C   0  0  0  0  0
    4.8544    1.4854   -5.8427 Cl  0  0  0  0  0
    6.0517   -1.0723    1.6424 H   0  0  0  0  0
    6.3800   -1.4351    3.3448 H   0  0  0  0  0
    7.4684   -0.3721    2.4312 H   0  0  0  0  0
    4.5401    0.2439    3.1134 H   0  0  0  0  0
    7.1187    1.4466    4.2696 H   0  0  0  0  0
    6.0089    0.3587    5.1260 H   0  0  0  0  0
    5.4755    1.9784    4.6406 H   0  0  0  0  0
    6.2617    2.3818    2.1362 H   0  0  0  0  0
    4.5730    3.6533    0.3356 H   0  0  0  0  0
    4.5573    2.5678   -1.0462 H   0  0  0  0  0
    9.1368    2.0889   -2.2197 H   0  0  0  0  0
   11.2152    3.3831   -1.2984 H   0  0  0  0  0
    9.2156    5.5432    1.8941 H   0  0  0  0  0
   11.2854    5.3130    2.9374 H   0  0  0  0  0
   12.7321    6.2156    2.5346 H   0  0  0  0  0
   13.2040    4.0681    3.8094 H   0  0  0  0  0
   12.4607    3.1525    2.5267 H   0  0  0  0  0
   14.8443    3.0472    2.1651 H   0  0  0  0  0
   14.8505    3.9298   -0.2188 H   0  0  0  0  0
   13.4171    3.0496    0.2339 H   0  0  0  0  0
   13.6574    6.1084    0.1952 H   0  0  0  0  0
   12.8526    5.1402   -1.0168 H   0  0  0  0  0
   14.7859    5.3676    4.3280 H   0  0  0  0  0
   16.4012    5.8709    3.9292 H   0  0  0  0  0
   16.0417    4.1361    4.0380 H   0  0  0  0  0
   16.3751    5.2414    0.4469 H   0  0  0  0  0
   17.0418    4.0596    1.6035 H   0  0  0  0  0
   17.2571    5.8061    1.8347 H   0  0  0  0  0
    6.1389    2.9030   -3.7416 H   0  0  0  0  0
    4.9015   -1.1128   -4.6631 H   0  0  0  0  0
    5.7874   -1.8928   -2.4836 H   0  0  0  0  0
    6.8497   -0.2931   -0.9279 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  9 10  2  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
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 11 12  1  0  0  0
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 24 26  1  0  0  0
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 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
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 31 32  2  0  0  0
 31 64  1  0  0  0
 32 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1222761

>  <PubChem CID>
44467564

>  <Formula>
C25H32ClN5O2

>  <Molecular Weight>
470.014000

>  <IUPAC Name>
2-[3-(3-chlorophenyl)-7-[4-(dimethylamino)piperidin-1-yl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)NC(=O)CN1C(=CN2C=C(C=C2C1=O)N3CCC(CC3)N(C)C)C4=CC(=CC=C4)Cl

>  <Isomeric SMILES>
CC(C)NC(=O)CN1C(=CN2C=C(C=C2C1=O)N3CCC(CC3)N(C)C)C4=CC(=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C25H32ClN5O2/c1-17(2)27-24(32)16-31-23(18-6-5-7-19(26)12-18)15-30-14-21(13-22(30)25(31)33)29-10-8-20(9-11-29)28(3)4/h5-7,12-15,17,20H,8-11,16H2,1-4H3,(H,27,32)

>  <InChI Key>
BMXNKFLJEJXKQP-UHFFFAOYSA-N

