
 CHEMBL3342316

 48 51  0  0  0  0  0  0  0  0999 V2000
    2.4297    0.3926   -2.3768 B   0  0  0  0  0
    1.5042   -0.8607   -2.7108 C   0  0  0  0  0
    2.1489   -2.1053   -2.8693 C   0  0  0  0  0
    1.4187   -3.2581   -3.1531 C   0  0  0  0  0
    0.0361   -3.1938   -3.2910 C   0  0  0  0  0
   -0.6233   -1.9726   -3.1620 C   0  0  0  0  0
    0.0853   -0.7916   -2.8699 C   0  0  0  0  0
   -0.7012    0.5052   -2.7932 C   0  0  0  0  0
   -1.1132    0.9248   -1.0675 S   0  0  0  0  0
   -2.1603    2.3277   -1.4940 C   0  0  0  0  0
   -3.4725    2.1417   -1.7983 N   0  0  0  0  0
   -4.2993    3.1849   -2.0848 C   0  0  0  0  0
   -3.8190    4.5138   -2.0692 C   0  0  0  0  0
   -2.4547    4.7109   -1.7629 C   0  0  0  0  0
   -1.6334    3.6181   -1.4754 C   0  0  0  0  0
   -4.7768    5.6493   -2.3434 C   0  0  0  0  0
   -5.9489    5.3674   -2.5284 O   0  0  0  0  0
   -4.3643    6.9624   -2.3967 N   0  0  0  0  0
   -5.2153    8.1200   -2.5565 C   0  0  0  0  0
   -6.6214    8.0915   -2.3813 C   0  0  0  0  0
   -7.3815    9.2570   -2.5192 C   0  0  0  0  0
   -6.7722   10.4784   -2.8324 C   0  0  0  0  0
   -5.3816   10.5210   -3.0044 C   0  0  0  0  0
   -4.6132    9.3580   -2.8617 C   0  0  0  0  0
   -7.5917   11.7038   -2.9657 C   0  0  0  0  0
   -7.1155   12.9288   -3.2570 N   0  0  0  0  0
   -8.1751   13.7178   -3.2700 N   0  0  0  0  0
   -9.2662   13.0189   -2.9984 N   0  0  0  0  0
   -8.9302   11.7554   -2.8035 N   0  0  0  0  0
    3.8857    0.2487   -2.4188 O   0  0  0  0  0
    1.8626    1.6707   -1.9661 O   0  0  0  0  0
    3.2235   -2.1911   -2.7681 H   0  0  0  0  0
    1.9288   -4.2066   -3.2640 H   0  0  0  0  0
   -0.5255   -4.0925   -3.5085 H   0  0  0  0  0
   -1.7004   -1.9485   -3.2849 H   0  0  0  0  0
   -1.6691    0.3638   -3.3209 H   0  0  0  0  0
   -0.1657    1.3208   -3.3175 H   0  0  0  0  0
   -5.3382    2.9793   -2.3114 H   0  0  0  0  0
   -2.0115    5.6910   -1.7200 H   0  0  0  0  0
   -0.5912    3.7737   -1.2255 H   0  0  0  0  0
   -3.3591    7.1577   -2.3307 H   0  0  0  0  0
   -7.1566    7.1996   -2.1139 H   0  0  0  0  0
   -8.4534    9.2037   -2.3707 H   0  0  0  0  0
   -4.8868   11.4550   -3.2434 H   0  0  0  0  0
   -3.5406    9.4210   -2.9939 H   0  0  0  0  0
   -8.1571   14.7428   -3.4648 H   0  0  0  0  0
    4.1377   -0.1147   -1.5326 H   0  0  0  0  0
    1.8696    1.6295   -0.9750 H   0  0  0  0  0
  1 31  1  0  0  0
  1 30  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 32  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 39  1  0  0  0
 15 40  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 46  1  0  0  0
 28 29  2  0  0  0
 30 47  1  0  0  0
 31 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342316

>  <PubChem CID>
59446394

>  <Formula>
C20H17BN6O3S

>  <Molecular Weight>
432.265000

>  <IUPAC Name>
[2-[[5-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]pyridin-2-yl]sulfanylmethyl]phenyl]boronic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
B(C1=CC=CC=C1CSC2=NC=C(C=C2)C(=O)NC3=CC=C(C=C3)C4=NNN=N4)(O)O

>  <Isomeric SMILES>
B(C1=CC=CC=C1CSC2=NC=C(C=C2)C(=O)NC3=CC=C(C=C3)C4=NNN=N4)(O)O

>  <InChI Std. ID>
InChI=1S/C20H17BN6O3S/c28-20(23-16-8-5-13(6-9-16)19-24-26-27-25-19)14-7-10-18(22-11-14)31-12-15-3-1-2-4-17(15)21(29)30/h1-11,29-30H,12H2,(H,23,28)(H,24,25,26,27)

>  <InChI Key>
BPNUTJCZHROWQH-UHFFFAOYSA-N

