
 CHEMBL93411

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.5659    1.3859    3.5545 C   0  0  0  0  0
    3.4136    1.7850    4.2231 C   0  0  0  0  0
    2.1839    1.7466    3.5668 C   0  0  0  0  0
    2.1004    1.3015    2.2410 C   0  0  0  0  0
    3.2583    0.9102    1.5446 C   0  0  0  0  0
    4.4894    0.9592    2.2266 C   0  0  0  0  0
    3.2598    0.3881    0.1538 C   0  0  0  0  0
    2.9089    1.0893   -0.9469 C   0  0  0  0  0
    2.4026    2.4735   -1.0741 C   0  0  0  0  0
    1.2731    2.7940   -1.8535 C   0  0  0  0  0
    0.7907    4.1039   -1.9666 C   0  0  0  0  0
    1.4586    5.1272   -1.3018 C   0  0  0  0  0
    2.6029    4.8530   -0.5490 C   0  0  0  0  0
    3.0655    3.5352   -0.4318 C   0  0  0  0  0
    3.1444    5.9408    0.0774 O   0  0  0  0  0
    4.5651    5.9771    0.2497 C   0  0  0  0  0
    5.2829    6.4296   -0.9892 C   0  0  0  0  0
    5.5626    7.7498   -1.2950 C   0  0  0  0  0
    6.4009    7.9281   -2.7743 S   0  0  0  0  0
    6.3957    6.2412   -3.0409 C   0  0  0  0  0
    5.7726    5.5590   -2.0195 C   0  0  0  0  0
    0.5388    1.7654   -2.5718 N   0  0  0  0  0
   -0.6520    1.6087   -2.2731 O   0  0  0  0  0
    1.1440    1.1547   -3.4654 O   0  0  0  0  0
    3.7187   -1.0503    0.0136 C   0  0  0  0  0
    2.9370   -1.9067    0.8358 O   0  0  0  0  0
    0.5212    1.1980    1.5407 Cl  0  0  0  0  0
    5.5245    1.3931    4.0684 H   0  0  0  0  0
    3.4689    2.1098    5.2595 H   0  0  0  0  0
    1.2863    2.0456    4.1023 H   0  0  0  0  0
    5.4068    0.6459    1.7324 H   0  0  0  0  0
    2.9852    0.5747   -1.9063 H   0  0  0  0  0
   -0.0932    4.3287   -2.5596 H   0  0  0  0  0
    1.0935    6.1500   -1.3776 H   0  0  0  0  0
    3.9325    3.3127    0.1796 H   0  0  0  0  0
    4.9741    5.0358    0.6289 H   0  0  0  0  0
    4.7523    6.7078    1.0467 H   0  0  0  0  0
    5.3135    8.6288   -0.7153 H   0  0  0  0  0
    6.8477    5.8307   -3.9335 H   0  0  0  0  0
    5.6676    4.4808   -2.0146 H   0  0  0  0  0
    4.7703   -1.1626    0.2958 H   0  0  0  0  0
    3.6222   -1.4099   -1.0165 H   0  0  0  0  0
    2.0081   -1.6334    0.7366 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 27  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 31  1  0  0  0
  7 25  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 32  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 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 25 26  1  0  0  0
 25 41  1  0  0  0
 25 42  1  0  0  0
 26 43  1  0  0  0
M  CHG  2  22   1  24  -1
M  END

>  <Chemical Name>
CHEMBL93411

>  <PubChem CID>
10716071

>  <Formula>
C20H16ClNO4S

>  <Molecular Weight>
401.861000

>  <IUPAC Name>
(E)-2-(2-chlorophenyl)-3-[2-nitro-5-(thiophen-3-ylmethoxy)phenyl]prop-2-en-1-ol

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C20H16ClNO4S/c21-19-4-2-1-3-18(19)16(11-23)9-15-10-17(5-6-20(15)22(24)25)26-12-14-7-8-27-13-14/h1-10,13,23H,11-12H2/b16-9-

>  <InChI Key>
ANMVATUFZROAEI-SXGWCWSVSA-N

