
 Cuspin-1

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.3468   -0.4354    0.3895 C   0  0  0  0  0
    1.8188   -0.1900    0.2317 C   0  0  0  0  0
    2.2914    1.0717   -0.1481 C   0  0  0  0  0
    3.6590    1.2893   -0.3286 C   0  0  0  0  0
    4.5699    0.2459   -0.1314 C   0  0  0  0  0
    4.0999   -1.0275    0.2100 C   0  0  0  0  0
    2.7308   -1.2403    0.3933 C   0  0  0  0  0
    6.0138    0.5181   -0.3493 C   0  0  0  0  0
    6.3536    1.3608   -1.1764 O   0  0  0  0  0
    7.0658   -0.2013    0.3971 C   0  0  0  0  0
    8.2749   -0.5006   -0.2353 C   0  0  0  0  0
    9.2608   -1.1717    0.4783 C   0  0  0  0  0
    9.0111   -1.5122    1.8000 C   0  0  0  0  0
    7.8564   -1.2176    2.4467 N   0  0  0  0  0
    6.9139   -0.5547    1.7335 C   0  0  0  0  0
   10.9020   -1.6143   -0.3367 Br  0  0  0  0  0
   -0.1765    0.4841    0.6718 H   0  0  0  0  0
    0.1585   -1.1714    1.1783 H   0  0  0  0  0
   -0.0736   -0.8060   -0.5504 H   0  0  0  0  0
    1.5973    1.8934   -0.3121 H   0  0  0  0  0
    4.0110    2.2745   -0.6298 H   0  0  0  0  0
    4.7756   -1.8721    0.3159 H   0  0  0  0  0
    2.3770   -2.2363    0.6540 H   0  0  0  0  0
    8.4347   -0.2098   -1.2711 H   0  0  0  0  0
    9.7478   -2.0406    2.3992 H   0  0  0  0  0
    6.0190   -0.3056    2.2974 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  2  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 22  1  0  0  0
  7 23  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  2  0  0  0
 15 26  1  0  0  0
M  END

>  <Chemical Name>
Cuspin-1

>  <PubChem CID>
2055944

>  <Formula>
C13H10BrNO

>  <Molecular Weight>
276.133000

>  <IUPAC Name>
(5-bromopyridin-3-yl)-(4-methylphenyl)methanone

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C13H10BrNO/c1-9-2-4-10(5-3-9)13(16)11-6-12(14)8-15-7-11/h2-8H,1H3

>  <InChI Key>
AJZRSLVRFSCCIL-UHFFFAOYSA-N

