
 CHEMBL506746

 32 33  0  0  0  0  0  0  0  0999 V2000
    0.9954   -0.0133   -0.1009 C   0  0  0  0  0
    2.4951   -0.0393   -0.0780 C   0  0  0  0  0
    3.2016   -1.2474   -0.0214 C   0  0  0  0  0
    4.6029   -1.3082    0.0046 C   0  0  0  0  0
    5.3406   -0.1024   -0.0533 C   0  0  0  0  0
    4.6243    1.1129   -0.0845 C   0  0  0  0  0
    3.2270    1.1452   -0.1005 C   0  0  0  0  0
    6.8679   -0.0735   -0.0408 C   0  0  0  0  0
    7.4884    1.0331   -0.9058 C   0  0  0  0  0
    7.3835    0.0283    1.3967 C   0  0  0  0  0
    5.2082   -2.6368    0.1103 C   0  0  0  0  0
    4.4672   -3.7539    0.1385 C   0  0  0  0  0
    2.9903   -3.6935    0.0676 C   0  0  0  0  0
    2.3003   -4.7069    0.0721 O   0  0  0  0  0
    2.4269   -2.4301    0.0082 O   0  0  0  0  0
    5.0626   -5.1234    0.2492 C   0  0  0  0  0
    0.6126    1.0110   -0.1609 H   0  0  0  0  0
    0.5943   -0.4657    0.8118 H   0  0  0  0  0
    0.6194   -0.5589   -0.9724 H   0  0  0  0  0
    5.1472    2.0667   -0.0912 H   0  0  0  0  0
    2.7202    2.1075   -0.1305 H   0  0  0  0  0
    7.2434   -1.0041   -0.4792 H   0  0  0  0  0
    7.3226    2.0313   -0.4876 H   0  0  0  0  0
    7.0794    1.0144   -1.9219 H   0  0  0  0  0
    8.5727    0.8924   -0.9801 H   0  0  0  0  0
    7.0636    0.9626    1.8718 H   0  0  0  0  0
    8.4781   -0.0031    1.4195 H   0  0  0  0  0
    7.0136   -0.7994    2.0117 H   0  0  0  0  0
    6.2856   -2.7170    0.1839 H   0  0  0  0  0
    4.7004   -5.6284    1.1509 H   0  0  0  0  0
    6.1559   -5.0908    0.3060 H   0  0  0  0  0
    4.7953   -5.7301   -0.6224 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3 15  1  0  0  0
  3  4  1  0  0  0
  4 11  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 20  1  0  0  0
  7 21  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 12  2  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 16 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL506746

>  <PubChem CID>
16067273

>  <Formula>
C14H16O2

>  <Molecular Weight>
216.280000

>  <IUPAC Name>
3,8-dimethyl-5-propan-2-ylchromen-2-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=C2C(=C(C=C1)C(C)C)C=C(C(=O)O2)C

>  <Isomeric SMILES>
CC1=C2C(=C(C=C1)C(C)C)C=C(C(=O)O2)C

>  <InChI Std. ID>
InChI=1S/C14H16O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(15)16-13/h5-8H,1-4H3

>  <InChI Key>
FWQVSIMNEDPTRV-UHFFFAOYSA-N

