
 CHEMBL557769

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.6633   -0.2855    4.9294 C   0  0  0  0  0
    4.1567   -0.0461    3.5116 C   0  0  0  0  0
    4.7692    1.3457    3.3587 C   0  0  0  0  0
    5.2496    1.5860    1.9268 C   0  0  0  0  0
    5.8990    2.9629    1.7801 C   0  0  0  0  0
    6.3511    3.2093    0.3390 C   0  0  0  0  0
    7.0452    4.5463    0.1902 C   0  0  0  0  0
    8.4283    4.6844    0.4298 C   0  0  0  0  0
    9.0360    5.9309    0.2699 C   0  0  0  0  0
    8.2565    7.0295   -0.0899 C   0  0  0  0  0
    6.8798    6.9271   -0.2939 C   0  0  0  0  0
    6.2788    5.6767   -0.1573 C   0  0  0  0  0
    6.1600    8.1362   -0.6344 C   0  0  0  0  0
    6.8091    9.2940   -0.7775 C   0  0  0  0  0
    5.9002   10.4161   -1.1279 C   0  0  0  0  0
    4.5226    9.8133   -0.8309 C   0  0  0  0  0
    4.6963    8.2890   -0.8588 C   0  0  0  0  0
    8.2556    9.4342   -0.6004 C   0  0  0  0  0
    8.8291   10.5054   -0.7512 O   0  0  0  0  0
    8.9287    8.2681   -0.2420 O   0  0  0  0  0
    9.0932    3.5424    0.7931 O   0  0  0  0  0
   10.3763    3.7068    1.3852 C   0  0  0  0  0
    3.2380   -1.2901    5.0180 H   0  0  0  0  0
    2.8874    0.4371    5.2017 H   0  0  0  0  0
    4.4826   -0.1986    5.6503 H   0  0  0  0  0
    3.3190   -0.1641    2.8145 H   0  0  0  0  0
    4.9010   -0.8095    3.2565 H   0  0  0  0  0
    5.6111    1.4543    4.0533 H   0  0  0  0  0
    4.0271    2.1069    3.6289 H   0  0  0  0  0
    4.4011    1.5029    1.2367 H   0  0  0  0  0
    5.9721    0.8099    1.6462 H   0  0  0  0  0
    6.7556    3.0363    2.4617 H   0  0  0  0  0
    5.1873    3.7413    2.0832 H   0  0  0  0  0
    5.4847    3.1732   -0.3342 H   0  0  0  0  0
    7.0149    2.4044   -0.0001 H   0  0  0  0  0
   10.1010    6.0764    0.4088 H   0  0  0  0  0
    5.2092    5.5630   -0.3176 H   0  0  0  0  0
    5.9989   10.6758   -2.1870 H   0  0  0  0  0
    6.0757   11.3095   -0.5214 H   0  0  0  0  0
    3.7625   10.1534   -1.5418 H   0  0  0  0  0
    4.1925   10.1268    0.1686 H   0  0  0  0  0
    4.0929    7.8203   -0.0753 H   0  0  0  0  0
    4.4073    7.8757   -1.8310 H   0  0  0  0  0
   10.6941    2.7320    1.7675 H   0  0  0  0  0
   10.3397    4.4003    2.2323 H   0  0  0  0  0
   11.1119    4.0285    0.6414 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 20  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 21 22  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL557769

>  <PubChem CID>
3121216

>  <Formula>
C19H24O3

>  <Molecular Weight>
300.398000

>  <IUPAC Name>
8-hexyl-7-methoxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

>  <XlogP>
5.200

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCC1=C(C=C2C(=C1)C3=C(CCC3)C(=O)O2)OC

>  <Isomeric SMILES>
CCCCCCC1=C(C=C2C(=C1)C3=C(CCC3)C(=O)O2)OC

>  <InChI Std. ID>
InChI=1S/C19H24O3/c1-3-4-5-6-8-13-11-16-14-9-7-10-15(14)19(20)22-18(16)12-17(13)21-2/h11-12H,3-10H2,1-2H3

>  <InChI Key>
CUQRMRTXIDBXOS-UHFFFAOYSA-N

