
 CHEMBL335043

 40 41  0  0  0  0  0  0  0  0999 V2000
   -1.4025    0.7069   -0.4555 C   0  0  0  0  0
   -2.0181   -0.7198   -0.4186 C   0  0  0  0  0
   -0.8919   -1.6208   -0.9752 C   0  0  0  0  0
    0.3116   -0.9430   -0.3998 C   0  0  0  0  0
    0.0279    0.3973   -0.1189 C   0  0  0  0  0
    0.9866    1.2236    0.4365 C   0  0  0  0  0
    2.2322    0.6677    0.7547 C   0  0  0  0  0
    2.5185   -0.6906    0.4934 C   0  0  0  0  0
    1.5468   -1.4976   -0.1144 C   0  0  0  0  0
    3.8304   -1.2953    0.9248 C   0  0  0  0  0
    5.0112   -0.6714    0.2408 C   0  0  0  0  0
    5.3010   -0.9916   -0.9509 O   0  0  0  0  0
    5.7487    0.1402    0.8796 O   0  0  0  0  0
   -2.4188   -1.0573    1.0358 C   0  0  0  0  0
   -2.8481   -2.4640    1.1803 N   0  0  0  0  0
   -3.3063   -2.9263    2.7503 S   0  0  0  0  0
   -4.3519   -2.0321    3.1972 O   0  0  0  0  0
   -3.4628   -4.3612    2.7418 O   0  0  0  0  0
   -1.9305   -2.5958    3.8334 C   0  0  0  0  0
   -1.8145   -1.8156    4.9680 C   0  0  0  0  0
   -0.4810   -1.7803    5.4675 C   0  0  0  0  0
    0.3743   -2.5432    4.7033 C   0  0  0  0  0
   -0.4339   -3.3076    3.4018 S   0  0  0  0  0
    6.9795    0.3177   -0.8731 Na  0  0  0  0  0
   -1.8661    1.3822    0.2687 H   0  0  0  0  0
   -1.4636    1.1377   -1.4604 H   0  0  0  0  0
   -2.9115   -0.7843   -1.0505 H   0  0  0  0  0
   -0.9641   -2.6675   -0.6803 H   0  0  0  0  0
   -0.8540   -1.5613   -2.0691 H   0  0  0  0  0
    0.7758    2.2630    0.6589 H   0  0  0  0  0
    2.9851    1.2947    1.2314 H   0  0  0  0  0
    1.7443   -2.5436   -0.3254 H   0  0  0  0  0
    3.8462   -2.3723    0.7170 H   0  0  0  0  0
    3.9251   -1.1938    2.0134 H   0  0  0  0  0
   -3.2449   -0.4004    1.3322 H   0  0  0  0  0
   -1.5817   -0.8645    1.7138 H   0  0  0  0  0
   -2.1819   -3.1582    0.8425 H   0  0  0  0  0
   -2.6530   -1.2794    5.3982 H   0  0  0  0  0
   -0.1629   -1.2171    6.3368 H   0  0  0  0  0
    1.4370   -2.6895    4.8449 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  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 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  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 23  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
M  CHG  2  13  -1  24   1
M  END

>  <Chemical Name>
CHEMBL335043

>  <PubChem CID>
44353300

>  <Formula>
C16H16NNaO4S2

>  <Molecular Weight>
373.417000

>  <IUPAC Name>
sodium;2-[2-[(thiophen-2-ylsulfonylamino)methyl]-2,3-dihydro-1H-inden-5-yl]acetate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C(CC2=C1C=CC(=C2)CC(=O)[O-])CNS(=O)(=O)C3=CC=CS3.[Na+]

>  <Isomeric SMILES>
C1C(CC2=C1C=CC(=C2)CC(=O)[O-])CNS(=O)(=O)C3=CC=CS3.[Na+]

>  <InChI Std. ID>
InChI=1S/C16H17NO4S2.Na/c18-15(19)9-11-3-4-13-7-12(8-14(13)6-11)10-17-23(20,21)16-2-1-5-22-16;/h1-6,12,17H,7-10H2,(H,18,19);/q;+1/p-1

>  <InChI Key>
CUDFYYPAVFJLNW-UHFFFAOYSA-M

