
 CHEMBL103001

 51 55  0  0  0  0  0  0  0  0999 V2000
    2.1368   -0.8818   -0.9538 C   0  0  0  0  0
    3.4057   -0.6070   -0.2021 C   0  0  0  0  0
    3.6684    0.6848    0.1205 N   0  0  0  0  0
    4.8320    0.9103    0.7587 C   0  0  0  0  0
    5.7641   -0.0797    1.0573 C   0  0  0  0  0
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    7.0226    0.4919    1.6629 C   0  0  0  0  0
    6.8570    1.9785    1.2315 C   0  0  0  0  0
    5.3434    2.2937    1.1253 C   0  0  0  0  0
    4.5938    2.9421    2.2768 C   0  0  0  0  0
    3.4194    3.6560    1.9797 C   0  0  0  0  0
    2.6964    4.3127    2.9796 C   0  0  0  0  0
    3.1073    4.2472    4.3083 C   0  0  0  0  0
    4.2667    3.5429    4.6220 C   0  0  0  0  0
    5.0047    2.9044    3.6144 C   0  0  0  0  0
    2.3196    4.9274    5.1950 O   0  0  0  0  0
    2.4532    4.5594    6.5625 C   0  0  0  0  0
    7.7071    3.0304    1.8829 C   0  0  0  0  0
    8.7393    2.8613    2.5049 O   0  0  0  0  0
    7.3131    4.2833    1.5796 O   0  0  0  0  0
    7.2620    0.1120    3.1150 C   0  0  0  0  0
    6.2348   -0.2910    3.9901 C   0  0  0  0  0
    6.5721   -0.6839    5.2720 C   0  0  0  0  0
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    8.5973    0.0939    3.5950 C   0  0  0  0  0
    7.9869   -1.1202    6.9978 O   0  0  0  0  0
    6.6118   -1.4316    7.3001 C   0  0  0  0  0
    5.7019   -1.1120    6.2267 O   0  0  0  0  0
    1.5245   -1.6111   -0.4150 H   0  0  0  0  0
    2.3703   -1.2737   -1.9491 H   0  0  0  0  0
    1.5504    0.0340   -1.0778 H   0  0  0  0  0
    6.1816   -2.1940    0.9650 H   0  0  0  0  0
    4.0219   -2.6812   -0.1822 H   0  0  0  0  0
    7.8625    0.0761    1.0864 H   0  0  0  0  0
    7.2241    1.9963    0.1873 H   0  0  0  0  0
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    3.0592    3.7114    0.9532 H   0  0  0  0  0
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    5.9134    2.3963    3.9164 H   0  0  0  0  0
    1.6809    5.0906    7.1275 H   0  0  0  0  0
    3.4246    4.8657    6.9632 H   0  0  0  0  0
    2.2890    3.4853    6.7005 H   0  0  0  0  0
    7.9624    4.8646    2.0287 H   0  0  0  0  0
    5.1915   -0.3116    3.6891 H   0  0  0  0  0
    9.9336   -0.3050    5.2559 H   0  0  0  0  0
    9.4156    0.3919    2.9394 H   0  0  0  0  0
    6.5360   -2.5040    7.5163 H   0  0  0  0  0
    6.3136   -0.8720    8.1939 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4 10  1  0  0  0
  4  5  2  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
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 24 25  2  0  0  0
 25 28  1  0  0  0
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 26 27  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL103001

>  <PubChem CID>
44333867

>  <Formula>
C24H21NO5

>  <Molecular Weight>
403.434000

>  <IUPAC Name>
(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC2=C(C=C1)C(C(C2C3=CC=C(C=C3)OC)C(=O)O)C4=CC5=C(C=C4)OCO5

>  <Isomeric SMILES>
CC1=NC2=C(C=C1)[C@@H]([C@H]([C@@H]2C3=CC=C(C=C3)OC)C(=O)O)C4=CC5=C(C=C4)OCO5

>  <InChI Std. ID>
InChI=1S/C24H21NO5/c1-13-3-9-17-20(15-6-10-18-19(11-15)30-12-29-18)22(24(26)27)21(23(17)25-13)14-4-7-16(28-2)8-5-14/h3-11,20-22H,12H2,1-2H3,(H,26,27)/t20-,21-,22+/m0/s1

>  <InChI Key>
ACMPQUAKYNONQE-FDFHNCONSA-N

