
 CHEMBL2381282

 39 42  0  0  0  0  0  0  0  0999 V2000
   -3.4146    0.1063   -0.2926 C   0  0  0  0  0
   -2.7148   -1.1431    0.2745 C   0  0  0  0  0
   -1.3050   -0.7024    0.0838 C   0  0  0  0  0
   -0.1308   -1.4352    0.1359 C   0  0  0  0  0
    1.0749   -0.7556   -0.0517 C   0  0  0  0  0
    1.0913    0.6406   -0.2459 C   0  0  0  0  0
   -0.0992    1.3643   -0.2983 C   0  0  0  0  0
   -1.2787    0.6674   -0.1414 C   0  0  0  0  0
   -2.5229    1.2413   -0.1660 O   0  0  0  0  0
    2.2482    1.3623   -0.4045 O   0  0  0  0  0
    3.4061    0.6083   -0.0112 C   0  0  0  0  0
    3.3314   -0.8108   -0.5787 C   0  0  0  0  0
    2.2150   -1.5198   -0.0222 O   0  0  0  0  0
    4.6376    1.3494   -0.4927 C   0  0  0  0  0
    5.6501    1.7016    0.4135 C   0  0  0  0  0
    6.7863    2.3804   -0.0297 C   0  0  0  0  0
    6.9343    2.7146   -1.3745 C   0  0  0  0  0
    5.9350    2.3720   -2.2824 C   0  0  0  0  0
    4.7937    1.6969   -1.8458 C   0  0  0  0  0
    8.1364    2.8534    1.2065 Br  0  0  0  0  0
   -3.0338   -1.3853    1.7514 C   0  0  0  0  0
   -4.4321   -1.9042    1.9250 C   0  0  0  0  0
   -5.2719   -2.0617    1.0546 O   0  0  0  0  0
   -4.7086   -2.1954    3.2096 O   0  0  0  0  0
   -4.3580    0.3424    0.2092 H   0  0  0  0  0
   -3.6294   -0.0215   -1.3623 H   0  0  0  0  0
   -2.9559   -2.0218   -0.3347 H   0  0  0  0  0
   -0.1392   -2.5063    0.3057 H   0  0  0  0  0
   -0.0999    2.4361   -0.4554 H   0  0  0  0  0
    3.4069    0.5701    1.0873 H   0  0  0  0  0
    4.2357   -1.3775   -0.3292 H   0  0  0  0  0
    3.2277   -0.8167   -1.6719 H   0  0  0  0  0
    5.5495    1.4530    1.4680 H   0  0  0  0  0
    7.8168    3.2442   -1.7210 H   0  0  0  0  0
    6.0400    2.6370   -3.3321 H   0  0  0  0  0
    4.0151    1.4529   -2.5672 H   0  0  0  0  0
   -2.9285   -0.4636    2.3353 H   0  0  0  0  0
   -2.3470   -2.1361    2.1612 H   0  0  0  0  0
   -5.6370   -2.5111    3.1977 H   0  0  0  0  0
  1  2  1  0  0  0
  1  9  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5 13  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2381282

>  <PubChem CID>
71575419

>  <Formula>
C18H15BrO5

>  <Molecular Weight>
391.217000

>  <IUPAC Name>
2-[(3R,8S)-3-(3-bromophenyl)-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C(C2=CC3=C(C=C2O1)OC(CO3)C4=CC(=CC=C4)Br)CC(=O)O

>  <Isomeric SMILES>
C1[C@H](C2=CC3=C(C=C2O1)O[C@@H](CO3)C4=CC(=CC=C4)Br)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C18H15BrO5/c19-12-3-1-2-10(4-12)17-9-23-15-6-13-11(5-18(20)21)8-22-14(13)7-16(15)24-17/h1-4,6-7,11,17H,5,8-9H2,(H,20,21)/t11-,17+/m1/s1

>  <InChI Key>
HHYQZGIHLQZUAH-DIFFPNOSSA-N

