
 CHEMBL1644281

 43 46  0  0  0  0  0  0  0  0999 V2000
    2.3815    0.5585   -0.5115 C   0  0  0  0  0
    3.5769   -0.3555   -0.1547 C   0  0  0  0  0
    3.5369   -1.6449   -0.8700 N   0  0  0  0  0
    2.3674   -2.4579   -0.4685 C   0  0  0  0  0
    1.1134   -1.6377   -0.4965 C   0  0  0  0  0
    1.1301   -0.2529   -0.5030 C   0  0  0  0  0
   -0.1554    0.2055   -0.5632 N   0  0  0  0  0
   -1.0054   -0.8752   -0.5149 C   0  0  0  0  0
   -0.2587   -2.0426   -0.5003 C   0  0  0  0  0
   -0.8699   -3.3692   -0.4823 C   0  0  0  0  0
   -0.2749   -4.4281    0.2160 C   0  0  0  0  0
   -0.8635   -5.6966    0.2277 C   0  0  0  0  0
   -2.0577   -5.9094   -0.4479 C   0  0  0  0  0
   -2.6728   -4.8757   -1.1428 C   0  0  0  0  0
   -2.0752   -3.6112   -1.1626 C   0  0  0  0  0
   -2.6025   -7.1580   -0.4012 O   0  0  0  0  0
   -0.5905    1.5973   -0.6242 C   0  0  0  0  0
   -1.2946    1.9329   -1.9181 C   0  0  0  0  0
   -2.5658    2.5267   -1.8943 C   0  0  0  0  0
   -3.2143    2.8669   -3.0830 C   0  0  0  0  0
   -2.5987    2.6228   -4.3085 C   0  0  0  0  0
   -1.3339    2.0409   -4.3476 C   0  0  0  0  0
   -0.6826    1.7015   -3.1599 C   0  0  0  0  0
    2.5280    0.9849   -1.5109 H   0  0  0  0  0
    2.3266    1.3808    0.2091 H   0  0  0  0  0
    4.5071    0.1658   -0.4070 H   0  0  0  0  0
    3.6010   -0.5383    0.9278 H   0  0  0  0  0
    4.3781   -2.1757   -0.6558 H   0  0  0  0  0
    2.5283   -2.8475    0.5433 H   0  0  0  0  0
    2.2833   -3.3070   -1.1544 H   0  0  0  0  0
   -2.0768   -0.7199   -0.5147 H   0  0  0  0  0
    0.6431   -4.2815    0.7753 H   0  0  0  0  0
   -0.3929   -6.5125    0.7686 H   0  0  0  0  0
   -3.6066   -5.0278   -1.6740 H   0  0  0  0  0
   -2.5584   -2.8150   -1.7242 H   0  0  0  0  0
   -3.4334   -7.1504   -0.9037 H   0  0  0  0  0
    0.2773    2.2524   -0.5017 H   0  0  0  0  0
   -1.2465    1.7498    0.2411 H   0  0  0  0  0
   -3.0636    2.7282   -0.9482 H   0  0  0  0  0
   -4.2006    3.3228   -3.0529 H   0  0  0  0  0
   -3.1045    2.8858   -5.2337 H   0  0  0  0  0
   -0.8526    1.8476   -5.3032 H   0  0  0  0  0
    0.3039    1.2438   -3.2114 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  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 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
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 18 23  1  0  0  0
 19 20  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1644281

>  <PubChem CID>
11449570

>  <Formula>
C20H20N2O

>  <Molecular Weight>
304.393000

>  <IUPAC Name>
4-(1-benzyl-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl)phenol

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CNCC2=C1N(C=C2C3=CC=C(C=C3)O)CC4=CC=CC=C4

>  <Isomeric SMILES>
C1CNCC2=C1N(C=C2C3=CC=C(C=C3)O)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C20H20N2O/c23-17-8-6-16(7-9-17)19-14-22(13-15-4-2-1-3-5-15)20-10-11-21-12-18(19)20/h1-9,14,21,23H,10-13H2

>  <InChI Key>
AGJAGXXZXFGUAZ-UHFFFAOYSA-N

