
 CHEMBL1951882

 39 43  0  0  0  0  0  0  0  0999 V2000
    1.4782   -0.4094    4.8646 C   0  0  0  0  0
    2.7592   -1.1805    4.9746 C   0  0  0  0  0
    2.2371   -0.7875    3.6219 C   0  0  0  0  0
    2.9172    0.2350    2.8420 N   0  0  0  0  0
    3.8723   -0.0292    1.8387 C   0  0  0  0  0
    4.5090    1.0006    1.0776 C   0  0  0  0  0
    4.5121    2.4458    1.1128 C   0  0  0  0  0
    5.2869    3.0170    0.1262 C   0  0  0  0  0
    5.4847    4.4505   -0.0777 C   0  0  0  0  0
    6.2426    4.8769   -0.9473 O   0  0  0  0  0
    4.7624    5.2827    0.8464 N   0  0  0  0  0
    3.9991    4.6814    1.8584 C   0  0  0  0  0
    3.8737    3.3515    2.0070 C   0  0  0  0  0
    4.8521    6.7292    0.7489 C   0  0  0  0  0
    5.1175    7.3814   -0.4668 C   0  0  0  0  0
    5.1867    8.7795   -0.5525 C   0  0  0  0  0
    4.9828    9.5536    0.5816 C   0  0  0  0  0
    4.7139    8.9429    1.7996 C   0  0  0  0  0
    4.6512    7.5450    1.8798 C   0  0  0  0  0
    5.0705   11.4371    0.4695 Br  0  0  0  0  0
    6.0478    1.8545   -0.8451 S   0  0  0  0  0
    5.3693    0.5784    0.0585 C   0  0  0  0  0
    5.6961   -0.6886   -0.2639 N   0  0  0  0  0
    5.1309   -1.6153    0.5197 C   0  0  0  0  0
    4.2516   -1.3518    1.5515 C   0  0  0  0  0
    0.5525   -0.9342    5.0687 H   0  0  0  0  0
    1.4805    0.6257    5.1806 H   0  0  0  0  0
    2.7050   -2.2256    5.2574 H   0  0  0  0  0
    3.6318   -0.6619    5.3577 H   0  0  0  0  0
    1.7637   -1.5521    3.0110 H   0  0  0  0  0
    2.5610    1.1797    2.8651 H   0  0  0  0  0
    3.4596    5.3296    2.5401 H   0  0  0  0  0
    3.2816    2.9894    2.8375 H   0  0  0  0  0
    5.2471    6.8290   -1.3942 H   0  0  0  0  0
    5.3967    9.2424   -1.5129 H   0  0  0  0  0
    4.5621    9.5385    2.6964 H   0  0  0  0  0
    4.4865    7.1204    2.8657 H   0  0  0  0  0
    5.4063   -2.6401    0.2835 H   0  0  0  0  0
    3.8481   -2.1876    2.1113 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5 25  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  7 13  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 32  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 36  1  0  0  0
 19 37  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 38  1  0  0  0
 25 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1951882

>  <PubChem CID>
16118686

>  <Formula>
C19H14BrN3OS

>  <Molecular Weight>
412.305000

>  <IUPAC Name>


>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC1NC2=C3C4=C(C(=O)N(C=C4)C5=CC=C(C=C5)Br)SC3=NC=C2

>  <Isomeric SMILES>
C1CC1NC2=C3C4=C(C(=O)N(C=C4)C5=CC=C(C=C5)Br)SC3=NC=C2

>  <InChI Std. ID>
InChI=1S/C19H14BrN3OS/c20-11-1-5-13(6-2-11)23-10-8-14-16-15(22-12-3-4-12)7-9-21-18(16)25-17(14)19(23)24/h1-2,5-10,12H,3-4H2,(H,21,22)

>  <InChI Key>
AIKMKUBZPSFYFF-UHFFFAOYSA-N

