
 CHEMBL102314

 60 64  0  0  0  0  0  0  0  0999 V2000
    1.0026    0.8960    0.6548 C   0  0  0  0  0
    2.5049    0.9401    0.9447 C   0  0  0  0  0
    2.8704   -0.1846    1.9178 C   0  0  0  0  0
    3.2924    0.8550   -0.3778 C   0  0  0  0  0
    4.7805    1.0240   -0.1949 C   0  0  0  0  0
    5.2426    2.2920   -0.0655 N   0  0  0  0  0
    6.5605    2.4286    0.1774 C   0  0  0  0  0
    7.4466    1.3690    0.2802 C   0  0  0  0  0
    6.9755    0.0780    0.1105 C   0  0  0  0  0
    5.6153   -0.0969   -0.1278 C   0  0  0  0  0
    8.8551    1.8172    0.5548 C   0  0  0  0  0
    8.7471    3.3646    0.4333 C   0  0  0  0  0
    7.2547    3.7703    0.2854 C   0  0  0  0  0
    6.6403    4.7237    1.2892 C   0  0  0  0  0
    6.3969    4.3641    2.6207 C   0  0  0  0  0
    5.8218    5.2752    3.5117 C   0  0  0  0  0
    5.4463    6.5482    3.0842 C   0  0  0  0  0
    5.6878    6.9221    1.7646 C   0  0  0  0  0
    6.2824    6.0182    0.8773 C   0  0  0  0  0
    4.8825    7.3454    4.0423 O   0  0  0  0  0
    4.0256    8.3747    3.5599 C   0  0  0  0  0
    9.5630    4.2069    1.3766 C   0  0  0  0  0
   10.3576    5.0672    1.0253 O   0  0  0  0  0
    9.3534    3.9798    2.6796 O   0  0  0  0  0
    9.4903    1.2222    1.7978 C   0  0  0  0  0
   10.8810    1.0012    1.8072 C   0  0  0  0  0
   11.4527    0.4504    2.9356 C   0  0  0  0  0
   10.7063    0.1200    4.0400 C   0  0  0  0  0
    9.3466    0.3268    4.0803 C   0  0  0  0  0
    8.7379    0.8859    2.9508 C   0  0  0  0  0
   11.4608   -0.4126    5.0376 O   0  0  0  0  0
   12.7702   -0.3797    4.4332 C   0  0  0  0  0
   12.7734    0.1692    3.0987 O   0  0  0  0  0
    0.7072    1.7219   -0.0006 H   0  0  0  0  0
    0.4243    0.9824    1.5809 H   0  0  0  0  0
    0.7203   -0.0433    0.1667 H   0  0  0  0  0
    2.7265    1.8972    1.4348 H   0  0  0  0  0
    2.7503   -1.1683    1.4515 H   0  0  0  0  0
    2.2328   -0.1523    2.8078 H   0  0  0  0  0
    3.9055   -0.0925    2.2613 H   0  0  0  0  0
    2.9481    1.6465   -1.0567 H   0  0  0  0  0
    3.0837   -0.0929   -0.8896 H   0  0  0  0  0
    7.6401   -0.7778    0.1769 H   0  0  0  0  0
    5.2078   -1.0967   -0.2410 H   0  0  0  0  0
    9.4442    1.4616   -0.3047 H   0  0  0  0  0
    9.1997    3.5883   -0.5501 H   0  0  0  0  0
    7.1461    4.2241   -0.7113 H   0  0  0  0  0
    6.6559    3.3731    2.9837 H   0  0  0  0  0
    5.6491    4.9814    4.5438 H   0  0  0  0  0
    5.4345    7.9104    1.3963 H   0  0  0  0  0
    6.4516    6.3351   -0.1503 H   0  0  0  0  0
    3.5201    8.8191    4.4227 H   0  0  0  0  0
    3.2557    7.9705    2.8933 H   0  0  0  0  0
    4.5966    9.1678    3.0672 H   0  0  0  0  0
    9.9217    4.6300    3.1451 H   0  0  0  0  0
   11.5040    1.2490    0.9535 H   0  0  0  0  0
    8.7670    0.0659    4.9585 H   0  0  0  0  0
    7.6633    1.0570    2.9796 H   0  0  0  0  0
   13.4317    0.2260    5.0631 H   0  0  0  0  0
   13.1633   -1.4022    4.3923 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  4  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3 38  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
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 55  1  0  0  0
 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>
CHEMBL102314

>  <PubChem CID>
44334150

>  <Formula>
C27H27NO5

>  <Molecular Weight>
445.515000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

>  <Isomeric SMILES>
CC(C)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/C27H27NO5/c1-15(2)12-18-7-10-20-23(17-6-11-21-22(13-17)33-14-32-21)25(27(29)30)24(26(20)28-18)16-4-8-19(31-3)9-5-16/h4-11,13,15,23-25H,12,14H2,1-3H3,(H,29,30)/t23-,24-,25+/m0/s1

>  <InChI Key>
BFGUYLRYXCFHGG-CCDWMCETSA-N

