
 CHEMBL565074

 33 35  0  0  0  0  0  0  0  0999 V2000
   -1.1443   -0.3223    1.9404 C   0  0  0  0  0
   -0.6369    0.8905    1.4796 C   0  0  0  0  0
    0.6398    0.9433    0.9223 C   0  0  0  0  0
    1.4179   -0.2205    0.8132 C   0  0  0  0  0
    0.9079   -1.4337    1.2898 C   0  0  0  0  0
   -0.3730   -1.4823    1.8472 C   0  0  0  0  0
    2.7868   -0.0953    0.2384 C   0  0  0  0  0
    3.3273    1.0101    0.2471 O   0  0  0  0  0
    3.4819   -1.2701   -0.2911 C   0  0  0  0  0
    4.7672   -1.5751    0.1385 C   0  0  0  0  0
    5.3875   -2.9751   -0.6081 S   0  0  0  0  0
    3.9901   -3.1599   -1.5615 C   0  0  0  0  0
    3.0228   -2.2031   -1.3048 C   0  0  0  0  0
    1.7740   -2.2007   -2.0770 C   0  0  0  0  0
    1.1983   -0.9996   -2.5128 C   0  0  0  0  0
    0.0119   -1.0030   -3.2562 C   0  0  0  0  0
   -0.5939   -2.2109   -3.5934 C   0  0  0  0  0
   -0.0305   -3.4151   -3.1827 C   0  0  0  0  0
    1.1417   -3.4081   -2.4195 C   0  0  0  0  0
   -2.3379   -2.2169   -4.7216 I   0  0  0  0  0
    5.5159   -0.9017    1.0440 N   0  0  0  0  0
   -2.1371   -0.3635    2.3809 H   0  0  0  0  0
   -1.2321    1.7981    1.5631 H   0  0  0  0  0
    1.0303    1.8991    0.5762 H   0  0  0  0  0
    1.4959   -2.3471    1.2532 H   0  0  0  0  0
   -0.7683   -2.4253    2.2190 H   0  0  0  0  0
    3.9598   -3.9665   -2.2821 H   0  0  0  0  0
    1.6679   -0.0414   -2.2991 H   0  0  0  0  0
   -0.4168   -0.0552   -3.5719 H   0  0  0  0  0
   -0.4866   -4.3672   -3.4462 H   0  0  0  0  0
    1.5530   -4.3631   -2.1008 H   0  0  0  0  0
    6.5162   -1.0783    1.0510 H   0  0  0  0  0
    5.2953    0.0847    1.1937 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6 26  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 16 17  2  0  0  0
 16 29  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 30  1  0  0  0
 19 31  1  0  0  0
 21 32  1  0  0  0
 21 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL565074

>  <PubChem CID>
25263745

>  <Formula>
C17H12INOS

>  <Molecular Weight>
405.253000

>  <IUPAC Name>
[2-amino-4-(4-iodophenyl)thiophen-3-yl]-phenylmethanone

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)C(=O)C2=C(SC=C2C3=CC=C(C=C3)I)N

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(=O)C2=C(SC=C2C3=CC=C(C=C3)I)N

>  <InChI Std. ID>
InChI=1S/C17H12INOS/c18-13-8-6-11(7-9-13)14-10-21-17(19)15(14)16(20)12-4-2-1-3-5-12/h1-10H,19H2

>  <InChI Key>
AGSZPYPSKILONT-UHFFFAOYSA-N

