
 MLS002701634

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.0989    0.7045   -1.2233 C   0  0  0  0  0
    2.1213   -0.6814   -1.1490 C   0  0  0  0  0
    1.0258   -1.3682   -0.6211 C   0  0  0  0  0
   -0.1225   -0.6876   -0.1480 C   0  0  0  0  0
   -0.1291    0.7280   -0.2386 C   0  0  0  0  0
    0.9804    1.4035   -0.7731 C   0  0  0  0  0
   -1.2440    1.4546    0.2070 C   0  0  0  0  0
   -2.3559    0.8100    0.7449 C   0  0  0  0  0
   -2.3595   -0.5757    0.8452 C   0  0  0  0  0
   -1.2610   -1.3399    0.4081 C   0  0  0  0  0
   -1.3226   -2.8213    0.5518 C   0  0  0  0  0
   -0.7716   -3.2981    1.6831 C   0  0  0  0  0
   -0.7651   -4.7334    2.0157 C   0  0  0  0  0
   -0.2072   -5.1378    3.0256 O   0  0  0  0  0
   -1.4625   -5.6855    1.0609 C   0  0  0  0  0
   -1.5273   -6.8812    1.3112 O   0  0  0  0  0
   -2.0431   -5.1235   -0.1725 C   0  0  0  0  0
   -2.6656   -5.9883   -1.0856 C   0  0  0  0  0
   -3.2164   -5.4822   -2.2597 C   0  0  0  0  0
   -3.1437   -4.1177   -2.5218 C   0  0  0  0  0
   -2.5231   -3.2577   -1.6094 C   0  0  0  0  0
   -1.9641   -3.7452   -0.4161 C   0  0  0  0  0
   -3.4493   -1.2123    1.3782 O   0  0  0  0  0
    2.9503    1.2431   -1.6313 H   0  0  0  0  0
    2.9905   -1.2325   -1.4995 H   0  0  0  0  0
    1.0826   -2.4539   -0.5834 H   0  0  0  0  0
    0.9839    2.4896   -0.8421 H   0  0  0  0  0
   -1.2533    2.5412    0.1381 H   0  0  0  0  0
   -3.2007    1.4041    1.0798 H   0  0  0  0  0
   -0.3027   -2.6578    2.4229 H   0  0  0  0  0
   -2.7225   -7.0564   -0.8814 H   0  0  0  0  0
   -3.7016   -6.1508   -2.9668 H   0  0  0  0  0
   -3.5735   -3.7167   -3.4370 H   0  0  0  0  0
   -2.4908   -2.1965   -1.8491 H   0  0  0  0  0
   -4.1114   -0.5509    1.6386 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 22  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 31  1  0  0  0
 19 20  2  0  0  0
 19 32  1  0  0  0
 20 21  1  0  0  0
 20 33  1  0  0  0
 21 22  2  0  0  0
 21 34  1  0  0  0
 23 35  1  0  0  0
M  END

>  <Chemical Name>
MLS002701634

>  <PubChem CID>
265898

>  <Formula>
C20H12O3

>  <Molecular Weight>
300.313000

>  <IUPAC Name>
4-(2-hydroxynaphthalen-1-yl)naphthalene-1,2-dione

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C2C(=C1)C=CC(=C2C3=CC(=O)C(=O)C4=CC=CC=C43)O

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C=CC(=C2C3=CC(=O)C(=O)C4=CC=CC=C43)O

>  <InChI Std. ID>
InChI=1S/C20H12O3/c21-17-10-9-12-5-1-2-6-13(12)19(17)16-11-18(22)20(23)15-8-4-3-7-14(15)16/h1-11,21H

>  <InChI Key>
CEFYNLRCBQRIBG-UHFFFAOYSA-N

