
 BDBM50261952

 53 56  0  0  0  0  0  0  0  0999 V2000
    0.1532   -1.5835   -4.1667 C   0  0  0  0  0
    1.4661   -2.3460   -4.4277 C   0  0  0  0  0
    2.4654   -1.4824   -5.2031 C   0  0  0  0  0
    2.8608   -0.2652   -4.4070 C   0  0  0  0  0
    2.8870    0.8409   -4.9502 O   0  0  0  0  0
    3.2783   -0.4435   -2.9611 C   0  0  0  0  0
    2.6854   -1.6620   -2.2797 C   0  0  0  0  0
    2.7772   -1.8022   -1.0565 O   0  0  0  0  0
    2.1061   -2.7918   -3.1086 C   0  0  0  0  0
    4.8145   -0.3656   -2.7490 C   0  0  0  0  0
    5.5776   -1.4818   -3.4482 C   0  0  0  0  0
    6.2645   -1.2084   -4.6388 C   0  0  0  0  0
    6.9175   -2.2203   -5.3409 C   0  0  0  0  0
    6.9240   -3.5132   -4.8254 C   0  0  0  0  0
    6.2963   -3.7955   -3.6132 C   0  0  0  0  0
    5.6315   -2.7803   -2.9216 C   0  0  0  0  0
    7.8132   -4.8924   -5.7625 Br  0  0  0  0  0
    6.3590    0.0638   -5.1535 O   0  0  0  0  0
    6.0870    1.1273   -4.3001 C   0  0  0  0  0
    5.3775    0.9750   -3.1688 C   0  0  0  0  0
    5.1766    2.1436   -2.2721 C   0  0  0  0  0
    4.5191    2.0172   -1.2399 O   0  0  0  0  0
    5.8728    3.4476   -2.6059 C   0  0  0  0  0
    6.0109    3.6799   -4.1192 C   0  0  0  0  0
    6.6473    2.4377   -4.7796 C   0  0  0  0  0
    4.6317    3.9846   -4.7376 C   0  0  0  0  0
    6.9182    4.8994   -4.3655 C   0  0  0  0  0
    1.1385   -3.5944   -5.2689 C   0  0  0  0  0
    0.3047   -0.6985   -3.5403 H   0  0  0  0  0
   -0.5760   -2.2226   -3.6563 H   0  0  0  0  0
   -0.2997   -1.2497   -5.1070 H   0  0  0  0  0
    2.0253   -1.1474   -6.1503 H   0  0  0  0  0
    3.3744   -2.0425   -5.4480 H   0  0  0  0  0
    2.8012    0.3990   -2.4380 H   0  0  0  0  0
    2.9195   -3.4993   -3.3034 H   0  0  0  0  0
    1.3648   -3.3155   -2.4921 H   0  0  0  0  0
    5.0325   -0.4847   -1.6776 H   0  0  0  0  0
    7.4329   -1.9874   -6.2685 H   0  0  0  0  0
    6.3241   -4.7990   -3.1951 H   0  0  0  0  0
    5.1649   -3.0134   -1.9648 H   0  0  0  0  0
    5.3033    4.2664   -2.1496 H   0  0  0  0  0
    6.8577    3.4183   -2.1234 H   0  0  0  0  0
    7.7277    2.4202   -4.5828 H   0  0  0  0  0
    6.5328    2.5056   -5.8694 H   0  0  0  0  0
    3.9169    3.1746   -4.5749 H   0  0  0  0  0
    4.7114    4.1437   -5.8189 H   0  0  0  0  0
    4.1986    4.8923   -4.3019 H   0  0  0  0  0
    7.9152    4.7463   -3.9374 H   0  0  0  0  0
    6.4983    5.8036   -3.9108 H   0  0  0  0  0
    7.0420    5.0893   -5.4376 H   0  0  0  0  0
    2.0427   -4.1714   -5.4928 H   0  0  0  0  0
    0.6766   -3.3179   -6.2231 H   0  0  0  0  0
    0.4439   -4.2565   -4.7402 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  6 34  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 20  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 40  1  0  0  0
 18 19  1  0  0  0
 19 25  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 25 43  1  0  0  0
 25 44  1  0  0  0
 26 45  1  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
M  END

>  <Chemical Name>
BDBM50261952

>  <PubChem CID>
91935412

>  <Formula>
C23H25BrO4

>  <Molecular Weight>
445.353000

>  <IUPAC Name>
2-(6-bromo-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1(CC(=O)C(C(=O)C1)C2C3=C(C=C(C=C3)Br)OC4=C2C(=O)CC(C4)(C)C)C

>  <Isomeric SMILES>
CC1(CC(=O)C(C(=O)C1)C2C3=C(C=C(C=C3)Br)OC4=C2C(=O)CC(C4)(C)C)C

>  <InChI Std. ID>
InChI=1S/C23H25BrO4/c1-22(2)8-14(25)20(15(26)9-22)19-13-6-5-12(24)7-17(13)28-18-11-23(3,4)10-16(27)21(18)19/h5-7,19-20H,8-11H2,1-4H3

>  <InChI Key>
ANDZVEBUENPRDH-UHFFFAOYSA-N

