
 CHEMBL2177259

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.8727    2.1548    2.8648 C   0  0  0  0  0
    2.3876    2.2180    2.7628 C   0  0  0  0  0
    2.8440    2.5243    1.3365 C   0  0  0  0  0
    4.3696    2.5719    1.2487 C   0  0  0  0  0
    4.8426    2.9099   -0.1666 C   0  0  0  0  0
    6.3496    2.9288   -0.2449 C   0  0  0  0  0
    7.0604    4.0759    0.1174 C   0  0  0  0  0
    8.4513    4.0593    0.0808 C   0  0  0  0  0
    9.1645    2.9279   -0.3030 C   0  0  0  0  0
   10.6209    3.0153   -0.3167 C   0  0  0  0  0
   11.2586    4.1523   -0.0014 C   0  0  0  0  0
   10.4983    5.3460    0.4472 C   0  0  0  0  0
   11.0575    6.3767    0.8050 O   0  0  0  0  0
    9.1127    5.2428    0.4570 O   0  0  0  0  0
   12.7611    4.2752   -0.0435 C   0  0  0  0  0
   13.2732    4.7460   -1.3910 C   0  0  0  0  0
   13.3038    6.1284   -1.6560 C   0  0  0  0  0
   13.7199    6.6156   -2.8967 C   0  0  0  0  0
   14.1121    5.7315   -3.8964 C   0  0  0  0  0
   14.0935    4.3598   -3.6525 C   0  0  0  0  0
   13.6784    3.8672   -2.4102 C   0  0  0  0  0
   13.6991    2.1520   -2.1996 Cl  0  0  0  0  0
    8.4590    1.7700   -0.6751 C   0  0  0  0  0
    7.0572    1.7787   -0.6363 C   0  0  0  0  0
    9.2172    0.6881   -1.0460 O   0  0  0  0  0
    8.5377   -0.4396   -1.5814 C   0  0  0  0  0
    0.5717    1.9452    3.8961 H   0  0  0  0  0
    0.4696    1.3628    2.2257 H   0  0  0  0  0
    0.4189    3.1046    2.5647 H   0  0  0  0  0
    2.8105    1.2618    3.0923 H   0  0  0  0  0
    2.7616    2.9899    3.4458 H   0  0  0  0  0
    2.4257    3.4854    1.0142 H   0  0  0  0  0
    2.4602    1.7578    0.6526 H   0  0  0  0  0
    4.7836    1.6032    1.5573 H   0  0  0  0  0
    4.7537    3.3178    1.9562 H   0  0  0  0  0
    4.4501    3.8866   -0.4772 H   0  0  0  0  0
    4.4450    2.1813   -0.8844 H   0  0  0  0  0
    6.5395    4.9771    0.4325 H   0  0  0  0  0
   11.1716    2.1301   -0.6187 H   0  0  0  0  0
   13.2264    3.3205    0.2304 H   0  0  0  0  0
   13.1177    4.9612    0.7371 H   0  0  0  0  0
   12.9944    6.8409   -0.8910 H   0  0  0  0  0
   13.7306    7.6876   -3.0800 H   0  0  0  0  0
   14.4317    6.1094   -4.8635 H   0  0  0  0  0
   14.4023    3.6752   -4.4382 H   0  0  0  0  0
    6.4861    0.8935   -0.8988 H   0  0  0  0  0
    9.2933   -1.1660   -1.8949 H   0  0  0  0  0
    7.9514   -0.1674   -2.4651 H   0  0  0  0  0
    7.9123   -0.9176   -0.8210 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  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6 24  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 23  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
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 25 26  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2177259

>  <PubChem CID>
70677955

>  <Formula>
C22H23ClO3

>  <Molecular Weight>
370.873000

>  <IUPAC Name>
3-[(2-chlorophenyl)methyl]-5-methoxy-7-pentylchromen-2-one

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCC1=CC2=C(C=C(C(=O)O2)CC3=CC=CC=C3Cl)C(=C1)OC

>  <Isomeric SMILES>
CCCCCC1=CC2=C(C=C(C(=O)O2)CC3=CC=CC=C3Cl)C(=C1)OC

>  <InChI Std. ID>
InChI=1S/C22H23ClO3/c1-3-4-5-8-15-11-20(25-2)18-14-17(22(24)26-21(18)12-15)13-16-9-6-7-10-19(16)23/h6-7,9-12,14H,3-5,8,13H2,1-2H3

>  <InChI Key>
PSWHWCGBEPXOFQ-UHFFFAOYSA-N

