
 CHEMBL562950

 49 51  0  0  0  0  0  0  0  0999 V2000
    7.0888    0.8812    1.2275 C   0  0  0  0  0
    6.3500   -0.0611    0.2878 C   0  0  0  0  0
    6.0293    0.5202   -1.1142 C   0  0  0  0  0
    5.5176   -0.5938   -2.0240 C   0  0  0  0  0
    4.7760   -1.7189   -1.7003 C   0  0  0  0  0
    4.4290   -2.4970   -2.8407 C   0  0  0  0  0
    4.9001   -1.9369   -4.0052 C   0  0  0  0  0
    5.7711   -0.4934   -3.7197 S   0  0  0  0  0
    5.0074    1.5649   -1.0009 N   0  0  0  0  0
    5.1915    2.8272   -0.6741 C   0  0  0  0  0
    4.4229    3.8701   -0.2055 C   0  0  0  0  0
    5.5781    4.8027   -0.2441 C   0  0  0  0  0
    5.8207    5.9560   -0.0007 O   0  0  0  0  0
    6.4253    3.6543   -0.6499 C   0  0  0  0  0
    7.6079    3.5344   -0.8491 O   0  0  0  0  0
    3.1888    4.1495    0.1633 N   0  0  0  0  0
    2.0942    3.2883    0.4317 C   0  0  0  0  0
    0.7974    3.8286    0.5069 C   0  0  0  0  0
   -0.3288    3.0047    0.7016 C   0  0  0  0  0
   -0.1722    1.6184    0.6658 C   0  0  0  0  0
    1.1085    1.0802    0.6507 C   0  0  0  0  0
    2.2284    1.9072    0.5854 C   0  0  0  0  0
    1.3440   -0.7938    0.7425 Br  0  0  0  0  0
   -1.6598    3.6271    0.8980 C   0  0  0  0  0
   -1.8726    4.6563    0.2504 O   0  0  0  0  0
   -2.5854    3.1171    1.8141 N   0  0  0  0  0
   -3.8176    3.8758    1.9618 C   0  0  0  0  0
   -2.3427    2.1202    2.8518 C   0  0  0  0  0
    0.6933    5.1982    0.3860 O   0  0  0  0  0
    7.3730    0.3464    2.1400 H   0  0  0  0  0
    6.4603    1.7211    1.5348 H   0  0  0  0  0
    8.0018    1.2672    0.7660 H   0  0  0  0  0
    5.4258   -0.3786    0.7887 H   0  0  0  0  0
    6.9696   -0.9599    0.1706 H   0  0  0  0  0
    6.9499    0.9322   -1.5470 H   0  0  0  0  0
    4.4854   -1.9783   -0.6890 H   0  0  0  0  0
    3.8539   -3.4145   -2.8075 H   0  0  0  0  0
    4.7735   -2.3054   -5.0139 H   0  0  0  0  0
    4.0718    1.2092   -1.1933 H   0  0  0  0  0
    2.8893    5.1230    0.3007 H   0  0  0  0  0
   -1.0386    0.9639    0.6871 H   0  0  0  0  0
    3.2105    1.4613    0.6739 H   0  0  0  0  0
   -4.3304    3.9237    0.9971 H   0  0  0  0  0
   -3.5742    4.8917    2.2898 H   0  0  0  0  0
   -4.4764    3.4067    2.6986 H   0  0  0  0  0
   -1.3719    1.6364    2.7866 H   0  0  0  0  0
   -3.1275    1.3593    2.7841 H   0  0  0  0  0
   -2.3978    2.6095    3.8285 H   0  0  0  0  0
   -0.2572    5.4085    0.2335 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  9  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 29  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 42  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 27 43  1  0  0  0
 27 44  1  0  0  0
 27 45  1  0  0  0
 28 46  1  0  0  0
 28 47  1  0  0  0
 28 48  1  0  0  0
 29 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL562950

>  <PubChem CID>
45272873

>  <Formula>
C20H20BrN3O4S

>  <Molecular Weight>
478.361000

>  <IUPAC Name>
5-bromo-3-[[3,4-dioxo-2-[[(1R)-1-thiophen-2-ylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C1=CC=CS1)NC2=C(C(=O)C2=O)NC3=C(C(=CC(=C3)Br)C(=O)N(C)C)O

>  <Isomeric SMILES>
CC[C@H](C1=CC=CS1)NC2=C(C(=O)C2=O)NC3=C(C(=CC(=C3)Br)C(=O)N(C)C)O

>  <InChI Std. ID>
InChI=1S/C20H20BrN3O4S/c1-4-12(14-6-5-7-29-14)22-15-16(19(27)18(15)26)23-13-9-10(21)8-11(17(13)25)20(28)24(2)3/h5-9,12,22-23,25H,4H2,1-3H3/t12-/m1/s1

>  <InChI Key>
FKOXURHFSVXVQQ-GFCCVEGCSA-N

