
 NSC2805

 32 33  0  0  0  0  0  0  0  0999 V2000
    0.9243    0.1789    0.1502 C   0  0  0  0  0
    2.4113    0.0456   -0.0103 C   0  0  0  0  0
    3.1615    1.0607   -0.6088 C   0  0  0  0  0
    4.5421    0.9391   -0.7703 C   0  0  0  0  0
    5.2162   -0.2148   -0.3331 C   0  0  0  0  0
    4.4544   -1.2354    0.2590 C   0  0  0  0  0
    3.0711   -1.1126    0.4195 C   0  0  0  0  0
    5.0838   -2.3698    0.6964 O   0  0  0  0  0
    6.6771   -0.3151   -0.5084 C   0  0  0  0  0
    7.2099   -1.2640   -1.3978 C   0  0  0  0  0
    8.5873   -1.3425   -1.6180 C   0  0  0  0  0
    9.4741   -0.4759   -0.9751 C   0  0  0  0  0
    8.9547    0.4624   -0.0765 C   0  0  0  0  0
    7.5801    0.5329    0.1558 C   0  0  0  0  0
    7.1738    1.4661    1.0736 O   0  0  0  0  0
   10.9536   -0.5675   -1.2066 C   0  0  0  0  0
    9.0925   -2.2771   -2.4786 O   0  0  0  0  0
    2.5155    2.1857   -1.0372 O   0  0  0  0  0
    0.6793    1.0997    0.6895 H   0  0  0  0  0
    0.5063   -0.6565    0.7217 H   0  0  0  0  0
    0.4389    0.1923   -0.8308 H   0  0  0  0  0
    5.1115    1.7375   -1.2413 H   0  0  0  0  0
    2.4979   -1.9135    0.8782 H   0  0  0  0  0
    4.4340   -2.9532    1.1209 H   0  0  0  0  0
    6.5333   -1.9378   -1.9168 H   0  0  0  0  0
    9.6166    1.1395    0.4578 H   0  0  0  0  0
    6.2682    1.2403    1.3479 H   0  0  0  0  0
   11.4835    0.2721   -0.7445 H   0  0  0  0  0
   11.1768   -0.5429   -2.2782 H   0  0  0  0  0
   11.3454   -1.4944   -0.7759 H   0  0  0  0  0
    8.3623   -2.8345   -2.7931 H   0  0  0  0  0
    3.1618    2.7865   -1.4440 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  2  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 23  1  0  0  0
  8 24  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 12  2  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  2  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 15 27  1  0  0  0
 16 28  1  0  0  0
 16 29  1  0  0  0
 16 30  1  0  0  0
 17 31  1  0  0  0
 18 32  1  0  0  0
M  END

>  <Chemical Name>
NSC2805

>  <PubChem CID>
220284

>  <Formula>
C14H14O4

>  <Molecular Weight>
246.262000

>  <IUPAC Name>
2-(2,5-dihydroxy-4-methylphenyl)-5-methylbenzene-1,4-diol

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=C(C(=C1)O)C2=CC(=C(C=C2O)C)O)O

>  <Isomeric SMILES>
CC1=C(C=C(C(=C1)O)C2=CC(=C(C=C2O)C)O)O

>  <InChI Std. ID>
InChI=1S/C14H14O4/c1-7-3-13(17)9(5-11(7)15)10-6-12(16)8(2)4-14(10)18/h3-6,15-18H,1-2H3

>  <InChI Key>
DSVRCBOSZSZMRX-UHFFFAOYSA-N

