
 CHEMBL107529

 44 47  0  0  0  0  0  0  0  0999 V2000
    0.9640    1.4102    0.4741 C   0  0  0  0  0
   -0.5495    1.3561    0.2522 C   0  0  0  0  0
   -0.9349    0.2754   -0.6690 N   0  0  0  0  0
   -0.3939   -1.0298   -0.2474 C   0  0  0  0  0
    1.1159   -0.9975   -0.0064 C   0  0  0  0  0
    1.4937    0.0771    1.0280 C   0  0  0  0  0
    1.0534   -0.2152    2.4010 N   0  0  0  0  0
    0.8804   -1.4656    2.9492 C   0  0  0  0  0
    0.4075   -1.3206    4.2361 C   0  0  0  0  0
    0.3523    0.0621    4.5062 C   0  0  0  0  0
    0.7993    0.7201    3.3814 C   0  0  0  0  0
   -0.0947    0.6982    5.7658 C   0  0  0  0  0
   -0.1494    2.0425    6.0702 C   0  0  0  0  0
   -0.6343    2.2301    7.3416 N   0  0  0  0  0
   -0.8538    1.0047    7.7596 C   0  0  0  0  0
   -0.5527    0.0224    6.8690 O   0  0  0  0  0
   -2.4088    0.1558   -0.7652 C   0  0  0  0  0
   -3.1257    1.4089   -1.2179 C   0  0  0  0  0
   -4.0278    2.0569   -0.3599 C   0  0  0  0  0
   -4.7067    3.2027   -0.7758 C   0  0  0  0  0
   -4.4920    3.7134   -2.0548 C   0  0  0  0  0
   -3.5955    3.0798   -2.9147 C   0  0  0  0  0
   -2.9142    1.9337   -2.5007 C   0  0  0  0  0
    1.4606    1.6227   -0.4841 H   0  0  0  0  0
    1.2175    2.2531    1.1256 H   0  0  0  0  0
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   -1.0666    1.2534    1.2131 H   0  0  0  0  0
   -0.9011   -1.3853    0.6588 H   0  0  0  0  0
   -0.5934   -1.7700   -1.0327 H   0  0  0  0  0
    1.4685   -1.9901    0.2915 H   0  0  0  0  0
    1.6242   -0.7765   -0.9546 H   0  0  0  0  0
    2.5880    0.1299    1.0999 H   0  0  0  0  0
    1.0809   -2.3696    2.3914 H   0  0  0  0  0
    0.1458   -2.1268    4.9088 H   0  0  0  0  0
    0.9288    1.7773    3.1995 H   0  0  0  0  0
    0.1312    2.8795    5.4465 H   0  0  0  0  0
   -1.2420    0.6862    8.7169 H   0  0  0  0  0
   -2.8238   -0.1688    0.1991 H   0  0  0  0  0
   -2.6621   -0.6339   -1.4856 H   0  0  0  0  0
   -4.2071    1.6712    0.6419 H   0  0  0  0  0
   -5.4034    3.6958   -0.1041 H   0  0  0  0  0
   -5.0211    4.6032   -2.3801 H   0  0  0  0  0
   -3.4255    3.4792   -3.9112 H   0  0  0  0  0
   -2.2126    1.4493   -3.1755 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
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 12 13  2  0  0  0
 12 16  1  0  0  0
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 15 16  1  0  0  0
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 17 18  1  0  0  0
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 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 23 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL107529

>  <PubChem CID>
9995378

>  <Formula>
C19H21N3O

>  <Molecular Weight>
307.397000

>  <IUPAC Name>
5-[1-(1-benzylpiperidin-4-yl)pyrrol-3-yl]-1,3-oxazole

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCC1N2C=CC(=C2)C3=CN=CO3)CC4=CC=CC=C4

>  <Isomeric SMILES>
C1CN(CCC1N2C=CC(=C2)C3=CN=CO3)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C19H21N3O/c1-2-4-16(5-3-1)13-21-9-7-18(8-10-21)22-11-6-17(14-22)19-12-20-15-23-19/h1-6,11-12,14-15,18H,7-10,13H2

>  <InChI Key>
ASGPPKHUWWRTLM-UHFFFAOYSA-N

