
 CHEMBL102969

 60 64  0  0  0  0  0  0  0  0999 V2000
    5.9232    1.0526   -4.3516 C   0  0  0  0  0
    5.8044    1.1403   -2.8391 C   0  0  0  0  0
    5.9547    2.5784   -2.3405 C   0  0  0  0  0
    5.8425    2.6372   -0.8173 C   0  0  0  0  0
    5.9727    4.0416   -0.2848 C   0  0  0  0  0
    4.8174    4.7154   -0.0495 N   0  0  0  0  0
    4.9475    5.9375    0.4987 C   0  0  0  0  0
    6.1732    6.5376    0.7899 C   0  0  0  0  0
    7.3460    5.8610    0.5155 C   0  0  0  0  0
    7.2408    4.5847   -0.0333 C   0  0  0  0  0
    5.9819    7.8914    1.4307 C   0  0  0  0  0
    4.5624    8.1865    0.8704 C   0  0  0  0  0
    3.7752    6.8500    0.8711 C   0  0  0  0  0
    3.0148    6.3752    2.1062 C   0  0  0  0  0
    2.3883    5.1151    2.0637 C   0  0  0  0  0
    1.6538    4.6166    3.1477 C   0  0  0  0  0
    1.5116    5.3766    4.3039 C   0  0  0  0  0
    2.1186    6.6280    4.3623 C   0  0  0  0  0
    2.8559    7.1231    3.2800 C   0  0  0  0  0
    0.8190    5.0219    5.4271 O   0  0  0  0  0
    0.1461    3.7704    5.3948 C   0  0  0  0  0
    3.8592    9.4214    1.3449 C   0  0  0  0  0
    4.3722   10.4138    1.8301 O   0  0  0  0  0
    2.5436    9.4255    1.0491 O   0  0  0  0  0
    6.1821    7.8824    2.9428 C   0  0  0  0  0
    6.4951    9.0858    3.6008 C   0  0  0  0  0
    6.6605    9.0698    4.9729 C   0  0  0  0  0
    6.5394    7.9163    5.7070 C   0  0  0  0  0
    6.2513    6.7126    5.1113 C   0  0  0  0  0
    6.0791    6.6996    3.7233 C   0  0  0  0  0
    6.7325    8.1185    7.0370 O   0  0  0  0  0
    6.9826    9.5383    7.0582 C   0  0  0  0  0
    6.9508   10.1477    5.7505 O   0  0  0  0  0
    5.8131    0.0140   -4.6794 H   0  0  0  0  0
    6.8995    1.4136   -4.6901 H   0  0  0  0  0
    5.1461    1.6476   -4.8416 H   0  0  0  0  0
    6.5733    0.5063   -2.3820 H   0  0  0  0  0
    4.8309    0.7404   -2.5318 H   0  0  0  0  0
    5.1826    3.2110   -2.7964 H   0  0  0  0  0
    6.9239    2.9803   -2.6614 H   0  0  0  0  0
    6.6067    2.0019   -0.3523 H   0  0  0  0  0
    4.8730    2.2309   -0.5022 H   0  0  0  0  0
    8.3150    6.2948    0.7393 H   0  0  0  0  0
    8.1376    4.0098   -0.2443 H   0  0  0  0  0
    6.6992    8.5944    0.9861 H   0  0  0  0  0
    4.7251    8.4262   -0.2009 H   0  0  0  0  0
    3.0616    6.8697    0.0361 H   0  0  0  0  0
    2.4743    4.4959    1.1703 H   0  0  0  0  0
    1.2090    3.6323    3.0491 H   0  0  0  0  0
    2.0217    7.2309    5.2622 H   0  0  0  0  0
    3.3059    8.1004    3.4119 H   0  0  0  0  0
   -0.3915    3.6562    6.3410 H   0  0  0  0  0
    0.8594    2.9437    5.3136 H   0  0  0  0  0
   -0.5928    3.7374    4.5874 H   0  0  0  0  0
    2.2165   10.2921    1.3703 H   0  0  0  0  0
    6.5990   10.0217    3.0594 H   0  0  0  0  0
    6.1521    5.8045    5.6961 H   0  0  0  0  0
    5.8405    5.7417    3.2637 H   0  0  0  0  0
    6.2240   10.0174    7.6878 H   0  0  0  0  0
    7.9690    9.7121    7.5025 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 13  1  0  0  0
  7  8  2  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 22  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 17  2  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
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 20 21  1  0  0  0
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 22 24  1  0  0  0
 22 23  2  0  0  0
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 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 27 33  1  0  0  0
 27 28  2  0  0  0
 28 31  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 57  1  0  0  0
 30 58  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL102969

>  <PubChem CID>
10321290

>  <Formula>
C27H27NO5

>  <Molecular Weight>
445.515000

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

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NC2=C(C=C1)C(C(C2C3=CC=C(C=C3)OC)C(=O)O)C4=CC5=C(C=C4)OCO5

>  <Isomeric SMILES>
CCCCC1=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/C27H27NO5/c1-3-4-5-18-9-12-20-23(17-8-13-21-22(14-17)33-15-32-21)25(27(29)30)24(26(20)28-18)16-6-10-19(31-2)11-7-16/h6-14,23-25H,3-5,15H2,1-2H3,(H,29,30)/t23-,24-,25+/m0/s1

>  <InChI Key>
AQEWYBHXBBBFNY-CCDWMCETSA-N

