
 CHEMBL102825

 48 52  0  0  0  0  0  0  0  0999 V2000
    0.3080    0.8358    1.3488 C   0  0  0  0  0
    1.3169    0.7128    0.3535 O   0  0  0  0  0
    2.1928    1.7588    0.2627 C   0  0  0  0  0
    3.4153    1.4595   -0.3325 C   0  0  0  0  0
    4.4015    2.4407   -0.4615 C   0  0  0  0  0
    4.1877    3.7502   -0.0032 C   0  0  0  0  0
    2.9290    4.0499    0.5416 C   0  0  0  0  0
    1.9439    3.0634    0.6817 C   0  0  0  0  0
    5.3000    4.7745   -0.1583 C   0  0  0  0  0
    6.3646    4.9239    0.9650 C   0  0  0  0  0
    5.9561    6.1134    1.8827 C   0  0  0  0  0
    5.1549    6.9378    0.9056 C   0  0  0  0  0
    4.8208    6.2154   -0.2367 C   0  0  0  0  0
    4.1404    6.7175   -1.2844 N   0  0  0  0  0
    3.7616    8.0099   -1.1671 C   0  0  0  0  0
    4.0409    8.8086   -0.0616 C   0  0  0  0  0
    4.7597    8.2620    0.9995 C   0  0  0  0  0
    5.2460    5.9090    3.2112 C   0  0  0  0  0
    5.4105    6.8992    4.2045 C   0  0  0  0  0
    4.7711    6.7462    5.4169 C   0  0  0  0  0
    3.9764    5.6604    5.6801 C   0  0  0  0  0
    3.7871    4.6673    4.7474 C   0  0  0  0  0
    4.4346    4.7932    3.5104 C   0  0  0  0  0
    3.4402    5.6985    6.9283 O   0  0  0  0  0
    4.0084    6.9269    7.4286 C   0  0  0  0  0
    4.8412    7.6076    6.4667 O   0  0  0  0  0
    6.8661    3.6748    1.6379 C   0  0  0  0  0
    6.8922    2.5490    1.1727 O   0  0  0  0  0
    7.4882    3.9153    2.8097 O   0  0  0  0  0
   -0.1936   -0.1328    1.4362 H   0  0  0  0  0
   -0.4443    1.5751    1.0572 H   0  0  0  0  0
    0.7399    1.0765    2.3266 H   0  0  0  0  0
    3.6114    0.4511   -0.6880 H   0  0  0  0  0
    5.3497    2.1650   -0.9206 H   0  0  0  0  0
    2.6879    5.0597    0.8694 H   0  0  0  0  0
    0.9882    3.3522    1.1059 H   0  0  0  0  0
    5.8186    4.5612   -1.1037 H   0  0  0  0  0
    7.2690    5.2803    0.4368 H   0  0  0  0  0
    6.8878    6.6574    2.0997 H   0  0  0  0  0
    3.2054    8.4049   -2.0129 H   0  0  0  0  0
    3.7039    9.8395   -0.0329 H   0  0  0  0  0
    4.9961    8.8647    1.8697 H   0  0  0  0  0
    6.0351    7.7714    4.0370 H   0  0  0  0  0
    3.1618    3.8086    4.9660 H   0  0  0  0  0
    4.2997    3.9882    2.7964 H   0  0  0  0  0
    3.1930    7.5976    7.7225 H   0  0  0  0  0
    4.6119    6.6982    8.3148 H   0  0  0  0  0
    7.7947    3.0325    3.1070 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 18  1  0  0  0
 11 39  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 26  1  0  0  0
 20 21  2  0  0  0
 21 24  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
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 27 29  1  0  0  0
 27 28  2  0  0  0
 29 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL102825

>  <PubChem CID>
9821701

>  <Formula>
C23H19NO5

>  <Molecular Weight>
389.407000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2C(C(C3=C2N=CC=C3)C4=CC5=C(C=C4)OCO5)C(=O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)[C@H]2[C@@H]([C@H](C3=C2N=CC=C3)C4=CC5=C(C=C4)OCO5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C23H19NO5/c1-27-15-7-4-13(5-8-15)20-21(23(25)26)19(16-3-2-10-24-22(16)20)14-6-9-17-18(11-14)29-12-28-17/h2-11,19-21H,12H2,1H3,(H,25,26)/t19-,20-,21+/m0/s1

>  <InChI Key>
AIJJGHXRGHAKEG-PCCBWWKXSA-N

