
 CHEMBL2387535

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.5800   -0.1584   -0.1775 C   0  0  0  0  0
    2.0815   -0.0727   -0.0667 C   0  0  0  0  0
    2.8824   -1.2287   -0.1796 C   0  0  0  0  0
    4.2905   -1.1789   -0.1540 C   0  0  0  0  0
    4.9159    0.0700    0.0128 C   0  0  0  0  0
    6.3669    0.2482    0.0071 C   0  0  0  0  0
    6.9342    1.4552    0.1538 C   0  0  0  0  0
    6.1030    2.6566    0.3909 C   0  0  0  0  0
    6.5907    3.7594    0.6118 O   0  0  0  0  0
    4.7289    2.4703    0.3664 O   0  0  0  0  0
    4.1203    1.2062    0.1817 C   0  0  0  0  0
    2.7143    1.1644    0.1753 C   0  0  0  0  0
    1.9237    2.4344    0.3592 C   0  0  0  0  0
    8.4262    1.6577    0.1277 C   0  0  0  0  0
    8.9455    1.9929   -1.2528 C   0  0  0  0  0
    8.9908    3.3232   -1.6931 C   0  0  0  0  0
    9.4395    3.6294   -2.9786 C   0  0  0  0  0
    9.8457    2.6104   -3.8377 C   0  0  0  0  0
    9.8024    1.2840   -3.4131 C   0  0  0  0  0
    9.3523    0.9752   -2.1283 C   0  0  0  0  0
    5.1026   -2.4393   -0.3180 C   0  0  0  0  0
    2.3068   -2.4655   -0.3245 O   0  0  0  0  0
    0.2754   -0.9510   -0.8688 H   0  0  0  0  0
    0.1497    0.7607   -0.5870 H   0  0  0  0  0
    0.1422   -0.3517    0.8063 H   0  0  0  0  0
    6.9925   -0.6226   -0.1548 H   0  0  0  0  0
    1.0196    2.2525    0.9494 H   0  0  0  0  0
    1.6445    2.8455   -0.6157 H   0  0  0  0  0
    2.4877    3.1944    0.9092 H   0  0  0  0  0
    8.9339    0.7510    0.4853 H   0  0  0  0  0
    8.7328    2.4350    0.8394 H   0  0  0  0  0
    8.6696    4.1311   -1.0373 H   0  0  0  0  0
    9.4669    4.6643   -3.3095 H   0  0  0  0  0
   10.1925    2.8505   -4.8392 H   0  0  0  0  0
   10.1161    0.4892   -4.0846 H   0  0  0  0  0
    9.3197   -0.0660   -1.8165 H   0  0  0  0  0
    4.4890   -3.3433   -0.3682 H   0  0  0  0  0
    5.7782   -2.5673    0.5347 H   0  0  0  0  0
    5.6858   -2.3922   -1.2436 H   0  0  0  0  0
    1.4075   -2.4434    0.0377 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  2  0  0  0
  2 12  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  2  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  7  2  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  2  0  0  0
 17 33  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 19 20  2  0  0  0
 19 35  1  0  0  0
 20 36  1  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2387535

>  <PubChem CID>
71682641

>  <Formula>
C19H18O3

>  <Molecular Weight>
294.350000

>  <IUPAC Name>
3-benzyl-6-hydroxy-5,7,8-trimethylchromen-2-one

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C(=C2C=C(C(=O)OC2=C1C)CC3=CC=CC=C3)C)O

>  <Isomeric SMILES>
CC1=C(C(=C2C=C(C(=O)OC2=C1C)CC3=CC=CC=C3)C)O

>  <InChI Std. ID>
InChI=1S/C19H18O3/c1-11-12(2)18-16(13(3)17(11)20)10-15(19(21)22-18)9-14-7-5-4-6-8-14/h4-8,10,20H,9H2,1-3H3

>  <InChI Key>
IYQVJJRCWZSDNK-UHFFFAOYSA-N

