
 AC1LDEG2

 45 48  0  0  0  0  0  0  0  0999 V2000
    3.7198   -3.1497    1.0559 C   0  0  0  0  0
    3.8913   -1.7183    0.7540 C   0  0  0  0  0
    4.7874   -0.9831    0.0161 C   0  0  0  0  0
    4.3922    0.3682    0.2050 C   0  0  0  0  0
    3.2991    0.4184    0.9752 N   0  0  0  0  0
    2.9885   -0.8772    1.3149 O   0  0  0  0  0
    5.0485    1.4935   -0.2785 N   0  0  0  0  0
    6.2746    1.5171   -1.0527 C   0  0  0  0  0
    6.7138    2.9487   -0.8747 C   0  0  0  0  0
    5.7128    3.6951   -0.3929 C   0  0  0  0  0
    4.6215    2.7798    0.0096 C   0  0  0  0  0
    3.6142    3.2202    0.5366 O   0  0  0  0  0
    5.6264    5.0340   -0.1769 O   0  0  0  0  0
    8.1097    3.3180   -1.2264 C   0  0  0  0  0
    8.8000    2.4501   -1.7668 O   0  0  0  0  0
    8.6608    4.6234   -0.9260 C   0  0  0  0  0
    9.7132    5.3045   -1.5133 C   0  0  0  0  0
    9.8323    6.5419   -0.8359 C   0  0  0  0  0
    8.8829    6.5229    0.1563 C   0  0  0  0  0
    8.1985    5.3523    0.1331 O   0  0  0  0  0
    6.0360    1.1679   -2.5266 C   0  0  0  0  0
    4.8682    1.5635   -3.2093 C   0  0  0  0  0
    4.6772    1.3229   -4.5809 C   0  0  0  0  0
    5.6828    0.6710   -5.2961 C   0  0  0  0  0
    6.8494    0.2643   -4.6320 C   0  0  0  0  0
    7.0249    0.5040   -3.2648 C   0  0  0  0  0
    8.2447   -0.6105   -5.5797 Br  0  0  0  0  0
    5.5503    0.4298   -6.6380 O   0  0  0  0  0
    3.4759    1.7989   -5.0312 O   0  0  0  0  0
    3.1534    1.6481   -6.4056 C   0  0  0  0  0
    4.6859   -3.6631    1.0680 H   0  0  0  0  0
    3.0823   -3.6256    0.3055 H   0  0  0  0  0
    3.2550   -3.2888    2.0379 H   0  0  0  0  0
    5.6211   -1.3714   -0.5476 H   0  0  0  0  0
    6.9873    0.8238   -0.5893 H   0  0  0  0  0
    4.7634    5.1735    0.2686 H   0  0  0  0  0
   10.3020    4.9493   -2.3482 H   0  0  0  0  0
   10.5243    7.3461   -1.0419 H   0  0  0  0  0
    8.5828    7.2235    0.9235 H   0  0  0  0  0
    4.0699    2.0872   -2.6831 H   0  0  0  0  0
    7.9550    0.2037   -2.7841 H   0  0  0  0  0
    6.3685   -0.0011   -6.9452 H   0  0  0  0  0
    2.1622    2.0868   -6.5601 H   0  0  0  0  0
    3.0853    0.5924   -6.6858 H   0  0  0  0  0
    3.8529    2.2001   -7.0409 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 13 36  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 23 24  2  0  0  0
 23 29  1  0  0  0
 24 25  1  0  0  0
 24 28  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 26 41  1  0  0  0
 28 42  1  0  0  0
 29 30  1  0  0  0
 30 43  1  0  0  0
 30 44  1  0  0  0
 30 45  1  0  0  0
M  END

>  <Chemical Name>
AC1LDEG2

>  <PubChem CID>
665729

>  <Formula>
C20H15BrN2O7

>  <Molecular Weight>
475.251000

>  <IUPAC Name>
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC(=NO1)N2C(C(=C(C2=O)O)C(=O)C3=CC=CO3)C4=CC(=C(C(=C4)Br)O)OC

>  <Isomeric SMILES>
CC1=CC(=NO1)N2C(C(=C(C2=O)O)C(=O)C3=CC=CO3)C4=CC(=C(C(=C4)Br)O)OC

>  <InChI Std. ID>
InChI=1S/C20H15BrN2O7/c1-9-6-14(22-30-9)23-16(10-7-11(21)17(24)13(8-10)28-2)15(19(26)20(23)27)18(25)12-4-3-5-29-12/h3-8,16,24,26H,1-2H3

>  <InChI Key>
CJDXMEZNQPGKSA-UHFFFAOYSA-N

