
 AC1OC89K

 28 29  0  0  0  0  0  0  0  0999 V2000
   -1.5053    0.1286   -0.1332 C   0  0  0  0  0
   -0.9134    1.2299    0.4836 C   0  0  0  0  0
    0.4814    1.3858    0.4795 C   0  0  0  0  0
    1.3077    0.4370   -0.1531 C   0  0  0  0  0
    0.6857   -0.6697   -0.7673 C   0  0  0  0  0
   -0.7015   -0.8193   -0.7540 C   0  0  0  0  0
   -1.4214   -2.1856   -1.5115 Cl  0  0  0  0  0
    2.7677    0.5342   -0.2129 C   0  0  0  0  0
    3.6898    1.5615   -0.2669 C   0  0  0  0  0
    4.9730    0.9629   -0.3169 C   0  0  0  0  0
    4.7703   -0.4006   -0.3067 C   0  0  0  0  0
    3.4326   -0.6633   -0.2445 O   0  0  0  0  0
    5.6706   -1.5154   -0.3562 C   0  0  0  0  0
    6.9535   -1.3370   -0.4000 N   0  0  0  0  0
    7.6934   -2.4878   -0.4575 N   0  0  0  0  0
    9.0596   -2.4529   -0.4867 C   0  0  0  0  0
    9.9782   -3.8304   -0.5738 S   0  0  0  0  0
    9.6148   -1.2202   -0.4376 N   0  0  0  0  0
    1.0945    2.7652    1.3260 Cl  0  0  0  0  0
   -2.5863    0.0158   -0.1202 H   0  0  0  0  0
   -1.5461    1.9651    0.9768 H   0  0  0  0  0
    1.2906   -1.4239   -1.2680 H   0  0  0  0  0
    3.4749    2.6210   -0.2790 H   0  0  0  0  0
    5.9324    1.4597   -0.3657 H   0  0  0  0  0
    5.2178   -2.5231   -0.3575 H   0  0  0  0  0
    7.2424   -3.3981   -0.4913 H   0  0  0  0  0
    8.9859   -0.4297   -0.3703 H   0  0  0  0  0
   10.6154   -1.0883   -0.4404 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  4  2  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 23  1  0  0  0
 10 11  2  0  0  0
 10 24  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 14  2  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 26  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 27  1  0  0  0
 18 28  1  0  0  0
M  END

>  <Chemical Name>
AC1OC89K

>  <PubChem CID>
6896701

>  <Formula>
C12H9Cl2N3OS

>  <Molecular Weight>
314.184000

>  <IUPAC Name>
[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]thiourea

>  <XlogP>
3.500

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC(=C(C=C1Cl)C2=CC=C(O2)C=NNC(=S)N)Cl

>  <Isomeric SMILES>
C1=CC(=C(C=C1Cl)C2=CC=C(O2)/C=N/NC(=S)N)Cl

>  <InChI Std. ID>
InChI=1S/C12H9Cl2N3OS/c13-7-1-3-10(14)9(5-7)11-4-2-8(18-11)6-16-17-12(15)19/h1-6H,(H3,15,17,19)/b16-6+

>  <InChI Key>
ADXFRNKHMYIVPJ-OMCISZLKSA-N

