
 CHEMBL328786

 42 44  0  0  0  0  0  0  0  0999 V2000
    0.2334    0.5588    3.6260 C   0  0  0  0  0
   -0.3402    0.0726    2.4519 C   0  0  0  0  0
    0.4371   -0.0733    1.3011 C   0  0  0  0  0
    1.7940    0.2722    1.3183 C   0  0  0  0  0
    2.3618    0.7653    2.5007 C   0  0  0  0  0
    1.5831    0.9055    3.6509 C   0  0  0  0  0
    2.6358    0.0744    0.1253 C   0  0  0  0  0
    2.8146    1.0362   -0.8054 C   0  0  0  0  0
    2.2114    2.3791   -0.8110 C   0  0  0  0  0
    0.9518    2.6648   -1.3646 C   0  0  0  0  0
    0.4244    3.9616   -1.3605 C   0  0  0  0  0
    1.1815    4.9979   -0.8192 C   0  0  0  0  0
    2.4516    4.7486   -0.2910 C   0  0  0  0  0
    2.9525    3.4418   -0.2627 C   0  0  0  0  0
    3.0955    5.8601    0.1738 O   0  0  0  0  0
    4.5215    5.7960    0.2721 C   0  0  0  0  0
    5.1266    7.1747    0.2492 C   0  0  0  0  0
    6.4011    7.4615   -0.2081 C   0  0  0  0  0
    6.7838    9.1262   -0.1214 S   0  0  0  0  0
    5.2525    9.4981    0.5361 C   0  0  0  0  0
    4.4716    8.3745    0.6905 C   0  0  0  0  0
    0.1606    1.6241   -2.0010 N   0  0  0  0  0
   -1.0147    1.5019   -1.6290 O   0  0  0  0  0
    0.7009    0.9605   -2.8965 O   0  0  0  0  0
    3.2910   -1.2529   -0.0556 C   0  0  0  0  0
    3.0531   -2.2626    0.5858 O   0  0  0  0  0
    4.2429   -1.2630   -1.0072 O   0  0  0  0  0
   -0.3700    0.6564    4.5250 H   0  0  0  0  0
   -1.3906   -0.2078    2.4352 H   0  0  0  0  0
   -0.0225   -0.4795    0.4024 H   0  0  0  0  0
    3.4175    1.0218    2.5412 H   0  0  0  0  0
    2.0323    1.2720    4.5705 H   0  0  0  0  0
    3.4325    0.8452   -1.6827 H   0  0  0  0  0
   -0.5531    4.1738   -1.7883 H   0  0  0  0  0
    0.7910    6.0139   -0.8266 H   0  0  0  0  0
    3.9213    3.2299    0.1816 H   0  0  0  0  0
    4.9424    5.2261   -0.5666 H   0  0  0  0  0
    4.7909    5.3058    1.2153 H   0  0  0  0  0
    7.1345    6.7707   -0.6016 H   0  0  0  0  0
    4.9962   10.5208    0.7765 H   0  0  0  0  0
    3.4641    8.4077    1.0896 H   0  0  0  0  0
    4.5605   -2.1904   -0.9953 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6 32  1  0  0  0
  7 25  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 22  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 41  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 42  1  0  0  0
M  CHG  2  22   1  24  -1
M  END

>  <Chemical Name>
CHEMBL328786

>  <PubChem CID>
10714851

>  <Formula>
C20H15NO5S

>  <Molecular Weight>
381.402000

>  <IUPAC Name>
(E)-3-[2-nitro-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)C(=CC2=C(C=CC(=C2)OCC3=CSC=C3)[N+](=O)[O-])C(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)/C(=C\C2=C(C=CC(=C2)OCC3=CSC=C3)[N+](=O)[O-])/C(=O)O

>  <InChI Std. ID>
InChI=1S/C20H15NO5S/c22-20(23)18(15-4-2-1-3-5-15)11-16-10-17(6-7-19(16)21(24)25)26-12-14-8-9-27-13-14/h1-11,13H,12H2,(H,22,23)/b18-11+

>  <InChI Key>
AGOVSIKFPHYVCX-WOJGMQOQSA-N

