
 CHEMBL165671

 36 37  0  0  0  0  0  0  0  0999 V2000
   -2.4073   -4.4187   -2.7877 B   0  0  0  0  0
   -0.9366   -4.7129   -2.2408 C   0  0  0  0  0
   -0.4266   -6.0106   -2.4495 C   0  0  0  0  0
    0.8578   -6.3521   -2.0297 C   0  0  0  0  0
    1.6606   -5.4103   -1.3961 C   0  0  0  0  0
    1.1820   -4.1199   -1.1721 C   0  0  0  0  0
   -0.1150   -3.7471   -1.5787 C   0  0  0  0  0
   -0.5693   -2.3305   -1.2876 C   0  0  0  0  0
   -1.9232   -2.3369   -0.0585 S   0  0  0  0  0
   -2.1651   -0.5261   -0.0579 C   0  0  0  0  0
   -3.4059   -0.1913    0.7746 C   0  0  0  0  0
   -3.6503    1.2963    0.8743 C   0  0  0  0  0
   -3.9228    2.0579   -0.2768 C   0  0  0  0  0
   -4.1612    3.4328   -0.1710 C   0  0  0  0  0
   -4.1315    4.0562    1.0795 C   0  0  0  0  0
   -3.8636    3.3070    2.2273 C   0  0  0  0  0
   -3.6244    1.9328    2.1283 C   0  0  0  0  0
   -2.9999   -3.0856   -2.7295 O   0  0  0  0  0
   -3.1672   -5.4924   -3.4268 O   0  0  0  0  0
   -1.0220   -6.7664   -2.9473 H   0  0  0  0  0
    1.2337   -7.3531   -2.2014 H   0  0  0  0  0
    2.6582   -5.6804   -1.0747 H   0  0  0  0  0
    1.8270   -3.4080   -0.6718 H   0  0  0  0  0
   -0.8681   -1.8392   -2.2359 H   0  0  0  0  0
    0.2642   -1.7468   -0.8404 H   0  0  0  0  0
   -2.3163   -0.1692   -1.0989 H   0  0  0  0  0
   -1.2765   -0.0399    0.3992 H   0  0  0  0  0
   -3.2623   -0.6182    1.7915 H   0  0  0  0  0
   -4.3003   -0.6748    0.3249 H   0  0  0  0  0
   -3.9553    1.5877   -1.2511 H   0  0  0  0  0
   -4.3719    4.0153   -1.0587 H   0  0  0  0  0
   -4.3180    5.1195    1.1594 H   0  0  0  0  0
   -3.8429    3.7903    3.1957 H   0  0  0  0  0
   -3.4210    1.3657    3.0279 H   0  0  0  0  0
   -2.7880   -2.6778   -3.6068 H   0  0  0  0  0
   -3.6867   -5.9043   -2.6908 H   0  0  0  0  0
  1 19  1  0  0  0
  1 18  1  0  0  0
  1  2  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 22  1  0  0  0
  6  7  2  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 15  2  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 16 17  2  0  0  0
 16 33  1  0  0  0
 17 34  1  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL165671

>  <PubChem CID>
44377308

>  <Formula>
C15H17BO2S

>  <Molecular Weight>
272.169000

>  <IUPAC Name>
[2-(2-phenylethylsulfanylmethyl)phenyl]boronic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
B(C1=CC=CC=C1CSCCC2=CC=CC=C2)(O)O

>  <Isomeric SMILES>
B(C1=CC=CC=C1CSCCC2=CC=CC=C2)(O)O

>  <InChI Std. ID>
InChI=1S/C15H17BO2S/c17-16(18)15-9-5-4-8-14(15)12-19-11-10-13-6-2-1-3-7-13/h1-9,17-18H,10-12H2

>  <InChI Key>
BMIIUVXIUJJSHU-UHFFFAOYSA-N

