
 CHEMBL131036

 40 42  0  0  0  0  0  0  0  0999 V2000
   -1.4896   -0.7147   -1.6516 C   0  0  0  0  0
   -2.1181   -0.5766   -0.2576 C   0  0  0  0  0
   -1.5308    0.5883    0.3996 O   0  0  0  0  0
   -0.3242    0.7404   -0.2390 C   0  0  0  0  0
   -0.2110   -0.0178   -1.3932 C   0  0  0  0  0
    0.9533   -0.0134   -2.1395 C   0  0  0  0  0
    2.0255    0.7854   -1.7120 C   0  0  0  0  0
    1.8879    1.5523   -0.5310 C   0  0  0  0  0
    0.7023    1.5403    0.2102 C   0  0  0  0  0
    3.3525    0.7852   -2.4379 C   0  0  0  0  0
    3.2627    0.5539   -3.9458 C   0  0  0  0  0
    2.9682    1.5697   -4.6425 O   0  0  0  0  0
    3.5148   -0.6278   -4.3267 O   0  0  0  0  0
   -1.8446   -1.8150    0.6178 C   0  0  0  0  0
   -2.5063   -1.6469    1.9318 N   0  0  0  0  0
   -2.2925   -2.8543    3.0810 S   0  0  0  0  0
   -2.9997   -2.4323    4.2702 O   0  0  0  0  0
   -2.5537   -4.1323    2.4575 O   0  0  0  0  0
   -0.5506   -2.7581    3.4348 C   0  0  0  0  0
    0.3473   -3.5850    2.7511 C   0  0  0  0  0
    1.7119   -3.5005    3.0320 C   0  0  0  0  0
    2.1658   -2.6124    4.0092 C   0  0  0  0  0
    1.2665   -1.8064    4.7095 C   0  0  0  0  0
   -0.0993   -1.8784    4.4249 C   0  0  0  0  0
    3.8466   -2.5183    4.3636 Cl  0  0  0  0  0
   -1.3721   -1.7535   -1.9706 H   0  0  0  0  0
   -2.0668   -0.1582   -2.3974 H   0  0  0  0  0
   -3.1998   -0.4127   -0.3374 H   0  0  0  0  0
    1.0351   -0.6134   -3.0435 H   0  0  0  0  0
    2.7207    2.1655   -0.1935 H   0  0  0  0  0
    0.6019    2.1318    1.1114 H   0  0  0  0  0
    3.9904    0.0136   -1.9879 H   0  0  0  0  0
    3.8599    1.7466   -2.2838 H   0  0  0  0  0
   -0.7671   -1.9192    0.7718 H   0  0  0  0  0
   -2.2295   -2.7149    0.1282 H   0  0  0  0  0
   -2.4151   -0.7079    2.3270 H   0  0  0  0  0
   -0.0038   -4.2818    1.9919 H   0  0  0  0  0
    2.4154   -4.1244    2.4867 H   0  0  0  0  0
    1.6234   -1.1227    5.4746 H   0  0  0  0  0
   -0.7977   -1.2523    4.9756 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 30  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 16 19  1  0  0  0
 16 18  2  0  0  0
 16 17  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 21 22  2  0  0  0
 21 38  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 39  1  0  0  0
 24 40  1  0  0  0
M  CHG  1  13  -1
M  END

>  <Chemical Name>
CHEMBL131036

>  <PubChem CID>
91931043

>  <Formula>
C17H15ClNO5S-

>  <Molecular Weight>
380.819000

>  <IUPAC Name>
2-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]acetate

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C(OC2=C1C=C(C=C2)CC(=O)[O-])CNS(=O)(=O)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1C(OC2=C1C=C(C=C2)CC(=O)[O-])CNS(=O)(=O)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C17H16ClNO5S/c18-13-2-4-15(5-3-13)25(22,23)19-10-14-9-12-7-11(8-17(20)21)1-6-16(12)24-14/h1-7,14,19H,8-10H2,(H,20,21)/p-1

>  <InChI Key>
CHYQHAXYRFWVMT-UHFFFAOYSA-M

