
 AC1OBYQC

 38 41  0  0  0  0  0  0  0  0999 V2000
    0.8448    2.4858   -3.6604 C   0  0  0  0  0
    0.0407    3.4324   -3.0394 C   0  0  0  0  0
   -0.0430    3.4570   -1.6492 C   0  0  0  0  0
    0.6739    2.5323   -0.8702 C   0  0  0  0  0
    1.4812    1.5535   -1.4800 C   0  0  0  0  0
    1.5530    1.5592   -2.8894 C   0  0  0  0  0
    2.2462    0.5344   -0.7541 C   0  0  0  0  0
    2.0872   -0.1847    0.4155 C   0  0  0  0  0
    3.2219   -1.0254    0.5466 C   0  0  0  0  0
    4.0039   -0.8030   -0.5656 C   0  0  0  0  0
    3.4102    0.1369   -1.3593 O   0  0  0  0  0
    5.2563   -1.3468   -1.0055 C   0  0  0  0  0
    5.9501   -2.1518   -0.2640 N   0  0  0  0  0
    7.1596   -2.5429   -0.7723 N   0  0  0  0  0
    7.7464   -3.7717   -0.5752 C   0  0  0  0  0
    9.0024   -3.8184   -0.9540 N   0  0  0  0  0
    9.2813   -2.5608   -1.4020 N   0  0  0  0  0
    8.1856   -1.7212   -1.2215 C   0  0  0  0  0
    8.2784   -0.0814   -1.4695 S   0  0  0  0  0
    7.0543   -4.9475    0.0106 C   0  0  0  0  0
    7.8303   -6.0263    0.4385 C   0  0  0  0  0
    7.1941   -7.1436    0.9689 C   0  0  0  0  0
    5.8086   -7.1578    1.0531 C   0  0  0  0  0
    5.1127   -6.0485    0.5935 C   0  0  0  0  0
    5.7004   -4.9510    0.0678 N   0  0  0  0  0
    0.5177    2.7549    1.0133 Br  0  0  0  0  0
    0.9254    2.4636   -4.7449 H   0  0  0  0  0
   -0.5124    4.1551   -3.6334 H   0  0  0  0  0
   -0.6655    4.2134   -1.1750 H   0  0  0  0  0
    2.1704    0.8263   -3.4060 H   0  0  0  0  0
    1.2538   -0.1234    1.1008 H   0  0  0  0  0
    3.4431   -1.7212    1.3443 H   0  0  0  0  0
    5.5787   -1.0465   -2.0176 H   0  0  0  0  0
   10.2187   -2.2756   -1.6588 H   0  0  0  0  0
    8.9131   -5.9999    0.3636 H   0  0  0  0  0
    7.7777   -7.9948    1.3122 H   0  0  0  0  0
    5.2813   -8.0112    1.4642 H   0  0  0  0  0
    4.0281   -6.0155    0.6380 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 35  1  0  0  0
 22 23  2  0  0  0
 22 36  1  0  0  0
 23 24  1  0  0  0
 23 37  1  0  0  0
 24 25  2  0  0  0
 24 38  1  0  0  0
M  END

>  <Chemical Name>
AC1OBYQC

>  <PubChem CID>
6905987

>  <Formula>
C18H12BrN5OS

>  <Molecular Weight>
426.292000

>  <IUPAC Name>
4-[(E)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C(=C1)C2=CC=C(O2)C=NN3C(=NNC3=S)C4=CC=CC=N4)Br

>  <Isomeric SMILES>
C1=CC=C(C(=C1)C2=CC=C(O2)/C=N/N3C(=NNC3=S)C4=CC=CC=N4)Br

>  <InChI Std. ID>
InChI=1S/C18H12BrN5OS/c19-14-6-2-1-5-13(14)16-9-8-12(25-16)11-21-24-17(22-23-18(24)26)15-7-3-4-10-20-15/h1-11H,(H,23,26)/b21-11+

>  <InChI Key>
AJZBXIIATNETGK-SRZZPIQSSA-N

