
 CHEMBL2381324

 53 56  0  0  0  0  0  0  0  0999 V2000
    1.4366    4.9064    1.5378 C   0  0  0  0  0
    2.9003    5.1806    1.1619 C   0  0  0  0  0
    3.5313    6.2329    2.0951 C   0  0  0  0  0
    3.8599    5.6795    3.4789 C   0  0  0  0  0
    4.6478    4.3796    3.3746 C   0  0  0  0  0
    3.9523    3.3859    2.4465 C   0  0  0  0  0
    3.6718    3.9157    1.1028 N   0  0  0  0  0
    4.8789    4.0742    0.2626 C   0  0  0  0  0
    5.7239    2.8025    0.0069 C   0  0  0  0  0
    4.9157    1.6435   -0.5901 C   0  0  0  0  0
    4.4083    2.0471   -1.8727 O   0  0  0  0  0
    3.2372    1.4431   -2.2393 C   0  0  0  0  0
    2.8706    0.1470   -1.8851 C   0  0  0  0  0
    1.6195   -0.3273   -2.2741 C   0  0  0  0  0
    0.7326    0.4494   -3.0259 C   0  0  0  0  0
    1.1347    1.7230   -3.4262 C   0  0  0  0  0
    2.3859    2.2135   -3.0367 C   0  0  0  0  0
   -0.5672   -0.1157   -3.3192 C   0  0  0  0  0
   -0.8851   -1.3408   -2.8951 C   0  0  0  0  0
   -2.2744   -1.7244   -3.2577 C   0  0  0  0  0
   -2.8757   -0.3757   -3.6689 C   0  0  0  0  0
   -1.6962    0.5311   -4.0427 C   0  0  0  0  0
    0.0306   -2.1942   -2.1372 C   0  0  0  0  0
   -0.2824   -3.3219   -1.7731 O   0  0  0  0  0
    1.2745   -1.6356   -1.8549 O   0  0  0  0  0
    6.7973    3.1368   -0.8894 O   0  0  0  0  0
    0.9909    4.1744    0.8551 H   0  0  0  0  0
    0.8471    5.8271    1.4605 H   0  0  0  0  0
    1.3219    4.5304    2.5587 H   0  0  0  0  0
    2.8575    5.6143    0.1535 H   0  0  0  0  0
    2.8635    7.0967    2.1980 H   0  0  0  0  0
    4.4541    6.6148    1.6408 H   0  0  0  0  0
    4.4349    6.4179    4.0488 H   0  0  0  0  0
    2.9334    5.5024    4.0376 H   0  0  0  0  0
    5.6616    4.5877    3.0128 H   0  0  0  0  0
    4.7554    3.9364    4.3713 H   0  0  0  0  0
    4.5375    2.4621    2.3905 H   0  0  0  0  0
    3.0071    3.0720    2.9068 H   0  0  0  0  0
    5.5474    4.8431    0.6700 H   0  0  0  0  0
    4.5728    4.4623   -0.7189 H   0  0  0  0  0
    6.1949    2.4743    0.9387 H   0  0  0  0  0
    4.1147    1.3613    0.1034 H   0  0  0  0  0
    5.5770    0.7841   -0.7517 H   0  0  0  0  0
    3.5258   -0.4967   -1.3089 H   0  0  0  0  0
    0.4854    2.3558   -4.0245 H   0  0  0  0  0
    2.6871    3.2158   -3.3321 H   0  0  0  0  0
   -2.8266   -2.1589   -2.4190 H   0  0  0  0  0
   -2.2744   -2.4312   -4.0938 H   0  0  0  0  0
   -3.4163    0.0596   -2.8175 H   0  0  0  0  0
   -3.5939   -0.4768   -4.4888 H   0  0  0  0  0
   -1.5180    0.5243   -5.1232 H   0  0  0  0  0
   -1.8835    1.5583   -3.7155 H   0  0  0  0  0
    6.3978    3.1817   -1.7797 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 26  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
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 10 43  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
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 15 18  1  0  0  0
 15 16  1  0  0  0
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 18 19  2  0  0  0
 18 22  1  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2381324

>  <PubChem CID>
4915043

>  <Formula>
C21H27NO4

>  <Molecular Weight>
357.450000

>  <IUPAC Name>
7-[2-hydroxy-3-(2-methylpiperidin-1-yl)propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CCCCN1CC(COC2=CC3=C(C=C2)C4=C(CCC4)C(=O)O3)O

>  <Isomeric SMILES>
CC1CCCCN1CC(COC2=CC3=C(C=C2)C4=C(CCC4)C(=O)O3)O

>  <InChI Std. ID>
InChI=1S/C21H27NO4/c1-14-5-2-3-10-22(14)12-15(23)13-25-16-8-9-18-17-6-4-7-19(17)21(24)26-20(18)11-16/h8-9,11,14-15,23H,2-7,10,12-13H2,1H3

>  <InChI Key>
BBTCNFOABOBVLM-UHFFFAOYSA-N

