
 CHEMBL131336

 52 53  0  0  0  0  0  0  0  0999 V2000
   -3.2330   -0.9152   -1.5558 C   0  0  0  0  0
   -2.4488   -0.5522   -0.2721 C   0  0  0  0  0
   -2.4126    0.9937   -0.1673 C   0  0  0  0  0
   -2.8514    1.4382   -1.5211 C   0  0  0  0  0
   -3.2822    0.3734   -2.3057 C   0  0  0  0  0
   -3.7465    0.5809   -3.5948 C   0  0  0  0  0
   -3.7660    1.8845   -4.0985 C   0  0  0  0  0
   -3.3365    2.9696   -3.3107 C   0  0  0  0  0
   -2.8933    2.7371   -1.9987 C   0  0  0  0  0
   -3.3354    4.3728   -3.8698 C   0  0  0  0  0
   -1.9240    4.8984   -3.8966 C   0  0  0  0  0
   -1.1569    4.6032   -4.8626 O   0  0  0  0  0
   -1.4798    5.5550   -2.9055 O   0  0  0  0  0
   -3.0400   -1.1691    1.0067 C   0  0  0  0  0
   -3.2488   -2.6862    0.9808 C   0  0  0  0  0
   -1.9548   -3.4784    0.7894 C   0  0  0  0  0
   -2.1789   -4.9917    0.8460 C   0  0  0  0  0
   -3.0084   -5.4144   -0.2884 N   0  0  0  0  0
   -3.3596   -7.0516   -0.4547 S   0  0  0  0  0
   -3.8245   -7.2257   -1.8144 O   0  0  0  0  0
   -2.2463   -7.8017    0.0772 O   0  0  0  0  0
   -4.7634   -7.2748    0.6078 C   0  0  0  0  0
   -4.7200   -8.2378    1.6219 C   0  0  0  0  0
   -5.8434   -8.4395    2.4272 C   0  0  0  0  0
   -6.9952   -7.6805    2.2145 C   0  0  0  0  0
   -7.0359   -6.7184    1.2033 C   0  0  0  0  0
   -5.9171   -6.5140    0.3922 C   0  0  0  0  0
   -8.3795   -7.9376    3.2036 Cl  0  0  0  0  0
    0.5002    5.2346   -3.6775 Na  0  0  0  0  0
   -4.2522   -1.2475   -1.3399 H   0  0  0  0  0
   -2.7064   -1.6882   -2.1261 H   0  0  0  0  0
   -1.4124   -0.9020   -0.3913 H   0  0  0  0  0
   -3.0963    1.3784    0.5952 H   0  0  0  0  0
   -1.3957    1.3402    0.0497 H   0  0  0  0  0
   -4.0933   -0.2466   -4.2055 H   0  0  0  0  0
   -4.1167    2.0552   -5.1140 H   0  0  0  0  0
   -2.5758    3.5653   -1.3686 H   0  0  0  0  0
   -3.9756    5.0145   -3.2540 H   0  0  0  0  0
   -3.7463    4.3930   -4.8859 H   0  0  0  0  0
   -4.0135   -0.7042    1.2080 H   0  0  0  0  0
   -2.3948   -0.9090    1.8552 H   0  0  0  0  0
   -3.9709   -2.9460    0.1989 H   0  0  0  0  0
   -3.7095   -2.9809    1.9321 H   0  0  0  0  0
   -1.2425   -3.1993    1.5749 H   0  0  0  0  0
   -1.4935   -3.2200   -0.1707 H   0  0  0  0  0
   -2.6568   -5.2719    1.7900 H   0  0  0  0  0
   -1.2017   -5.4820    0.7852 H   0  0  0  0  0
   -2.8308   -4.9862   -1.1970 H   0  0  0  0  0
   -3.8291   -8.8414    1.7809 H   0  0  0  0  0
   -5.8179   -9.1938    3.2100 H   0  0  0  0  0
   -7.9376   -6.1343    1.0373 H   0  0  0  0  0
   -5.9523   -5.7763   -0.4064 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 52  1  0  0  0
M  CHG  2  13  -1  29   1
M  END

>  <Chemical Name>
CHEMBL131336

>  <PubChem CID>
44353185

>  <Formula>
C21H23ClNNaO4S

>  <Molecular Weight>
443.918000

>  <IUPAC Name>
sodium;2-[2-[4-[(4-chlorophenyl)sulfonylamino]butyl]-2,3-dihydro-1H-inden-5-yl]acetate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C(CC2=C1C=CC(=C2)CC(=O)[O-])CCCCNS(=O)(=O)C3=CC=C(C=C3)Cl.[Na+]

>  <Isomeric SMILES>
C1C(CC2=C1C=CC(=C2)CC(=O)[O-])CCCCNS(=O)(=O)C3=CC=C(C=C3)Cl.[Na+]

>  <InChI Std. ID>
InChI=1S/C21H24ClNO4S.Na/c22-19-6-8-20(9-7-19)28(26,27)23-10-2-1-3-15-11-17-5-4-16(14-21(24)25)13-18(17)12-15;/h4-9,13,15,23H,1-3,10-12,14H2,(H,24,25);/q;+1/p-1

>  <InChI Key>
FXWBFQZJJDNYGH-UHFFFAOYSA-M

