
 CHEMBL3338278

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.3038    1.0221   -0.3267 C   0  0  0  0  0
    2.8026    0.9809   -0.2307 C   0  0  0  0  0
    3.3681   -0.2441   -0.1626 N   0  0  0  0  0
    4.7137   -0.2451   -0.0175 C   0  0  0  0  0
    5.5277    0.8866    0.0333 C   0  0  0  0  0
    4.9006    2.1413   -0.0501 C   0  0  0  0  0
    3.5135    2.1754   -0.1758 C   0  0  0  0  0
    6.8752    0.4494    0.1816 C   0  0  0  0  0
    6.8320   -0.9317    0.2319 C   0  0  0  0  0
    5.5281   -1.3723    0.0678 N   0  0  0  0  0
    5.1084   -2.7424    0.1005 C   0  0  0  0  0
    5.8749   -3.7994   -0.4498 C   0  0  0  0  0
    5.4430   -5.1266   -0.2144 C   0  0  0  0  0
    4.2605   -5.3949    0.4735 C   0  0  0  0  0
    3.4788   -4.3537    0.9489 C   0  0  0  0  0
    3.9018   -3.0362    0.7673 C   0  0  0  0  0
    3.7638   -7.0227    0.7226 Cl  0  0  0  0  0
    7.0946   -3.6135   -1.3387 C   0  0  0  0  0
    7.0331   -4.3340   -2.6563 C   0  0  0  0  0
    6.0802   -4.0442   -3.6149 C   0  0  0  0  0
    6.0184   -4.6491   -4.8169 N   0  0  0  0  0
    6.9558   -5.5797   -5.0486 C   0  0  0  0  0
    7.9298   -5.9471   -4.2018 N   0  0  0  0  0
    7.9452   -5.3064   -3.0170 C   0  0  0  0  0
    8.0896    1.3080    0.3255 C   0  0  0  0  0
    8.3778    2.1127   -0.9164 C   0  0  0  0  0
    7.9941    3.2474   -1.1504 O   0  0  0  0  0
    9.1257    1.4441   -1.8188 O   0  0  0  0  0
    0.9864    1.7128   -1.1141 H   0  0  0  0  0
    0.8793    1.3461    0.6287 H   0  0  0  0  0
    0.9021    0.0318   -0.5641 H   0  0  0  0  0
    5.4726    3.0639   -0.0141 H   0  0  0  0  0
    2.9993    3.1302   -0.2301 H   0  0  0  0  0
    7.6312   -1.6354    0.4209 H   0  0  0  0  0
    6.0203   -5.9664   -0.5986 H   0  0  0  0  0
    2.5508   -4.5528    1.4780 H   0  0  0  0  0
    3.2876   -2.2491    1.2013 H   0  0  0  0  0
    7.9772   -3.9309   -0.7684 H   0  0  0  0  0
    7.2555   -2.5653   -1.6015 H   0  0  0  0  0
    5.3150   -3.2908   -3.4435 H   0  0  0  0  0
    6.9251   -6.0794   -6.0105 H   0  0  0  0  0
    8.7446   -5.6135   -2.3480 H   0  0  0  0  0
    8.9743    0.7063    0.5667 H   0  0  0  0  0
    7.9624    2.0062    1.1611 H   0  0  0  0  0
    9.2044    2.0670   -2.5720 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
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  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
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  7 33  1  0  0  0
  8  9  2  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3338278

>  <PubChem CID>
118715184

>  <Formula>
C21H17ClN4O2

>  <Molecular Weight>
392.843000

>  <IUPAC Name>
2-[1-[4-chloro-2-(pyrimidin-5-ylmethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC2=C(C=C1)C(=CN2C3=C(C=C(C=C3)Cl)CC4=CN=CN=C4)CC(=O)O

>  <Isomeric SMILES>
CC1=NC2=C(C=C1)C(=CN2C3=C(C=C(C=C3)Cl)CC4=CN=CN=C4)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C21H17ClN4O2/c1-13-2-4-18-16(8-20(27)28)11-26(21(18)25-13)19-5-3-17(22)7-15(19)6-14-9-23-12-24-10-14/h2-5,7,9-12H,6,8H2,1H3,(H,27,28)

>  <InChI Key>
AIWCYXGPEABPFB-UHFFFAOYSA-N

