
 CHEMBL334501

 49 50  0  0  0  0  0  0  0  0999 V2000
   -1.7321    0.6277   -0.5142 C   0  0  0  0  0
   -2.1692   -0.7871   -0.0650 C   0  0  0  0  0
   -0.9741   -1.7506   -0.2193 C   0  0  0  0  0
    0.1393   -0.8533   -0.6358 C   0  0  0  0  0
   -0.2722    0.4674   -0.7846 C   0  0  0  0  0
    0.6301    1.4518   -1.1547 C   0  0  0  0  0
    1.9675    1.0949   -1.3537 C   0  0  0  0  0
    2.3910   -0.2395   -1.1998 C   0  0  0  0  0
    1.4553   -1.2237   -0.8553 C   0  0  0  0  0
    3.8525   -0.6028   -1.3218 C   0  0  0  0  0
    4.6345   -0.3407   -0.0281 C   0  0  0  0  0
    4.2198   -1.2516    1.1272 C   0  0  0  0  0
    4.8120   -0.8867    2.4570 C   0  0  0  0  0
    4.4326   -1.5326    3.4801 O   0  0  0  0  0
    5.6174    0.0793    2.5739 O   0  0  0  0  0
   -2.7781   -0.8420    1.3377 C   0  0  0  0  0
   -1.9349   -0.2086    2.3581 N   0  0  0  0  0
   -2.3771   -0.3344    3.9731 S   0  0  0  0  0
   -2.7542   -1.7030    4.2340 O   0  0  0  0  0
   -1.3497    0.3344    4.7450 O   0  0  0  0  0
   -3.8461    0.6707    4.0374 C   0  0  0  0  0
   -5.0791    0.0908    3.7110 C   0  0  0  0  0
   -6.2303    0.8774    3.6887 C   0  0  0  0  0
   -6.1490    2.2271    4.0288 C   0  0  0  0  0
   -4.9282    2.7948    4.4014 C   0  0  0  0  0
   -3.7678    2.0155    4.4087 C   0  0  0  0  0
   -7.5658    3.2017    3.9765 Cl  0  0  0  0  0
    5.4633   -0.1486    4.7129 Na  0  0  0  0  0
   -1.9124    1.3942    0.2458 H   0  0  0  0  0
   -2.2520    0.9130   -1.4353 H   0  0  0  0  0
   -2.9606   -1.1298   -0.7467 H   0  0  0  0  0
   -0.7262   -2.2682    0.7134 H   0  0  0  0  0
   -1.1748   -2.4922   -0.9995 H   0  0  0  0  0
    0.3156    2.4836   -1.2754 H   0  0  0  0  0
    2.6896    1.8653   -1.6164 H   0  0  0  0  0
    1.7637   -2.2569   -0.7192 H   0  0  0  0  0
    4.2940   -0.0160   -2.1375 H   0  0  0  0  0
    3.9547   -1.6537   -1.6207 H   0  0  0  0  0
    4.5231    0.7117    0.2616 H   0  0  0  0  0
    5.7020   -0.4959   -0.2302 H   0  0  0  0  0
    4.4861   -2.2894    0.8955 H   0  0  0  0  0
    3.1347   -1.2189    1.2707 H   0  0  0  0  0
   -2.9665   -1.8857    1.6078 H   0  0  0  0  0
   -3.7421   -0.3236    1.3057 H   0  0  0  0  0
   -0.9258   -0.1258    2.2140 H   0  0  0  0  0
   -5.1429   -0.9634    3.4486 H   0  0  0  0  0
   -7.1817    0.4349    3.4018 H   0  0  0  0  0
   -4.8748    3.8447    4.6790 H   0  0  0  0  0
   -2.8164    2.4612    4.6910 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  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 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
M  CHG  2  15  -1  28   1
M  END

>  <Chemical Name>
CHEMBL334501

>  <PubChem CID>
23679440

>  <Formula>
C20H21ClNNaO4S

>  <Molecular Weight>
429.891000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C20H22ClNO4S.Na/c21-18-6-8-19(9-7-18)27(25,26)22-13-15-11-16-5-4-14(10-17(16)12-15)2-1-3-20(23)24;/h4-10,15,22H,1-3,11-13H2,(H,23,24);/q;+1/p-1

>  <InChI Key>
BLAQEKODPDFOBJ-UHFFFAOYSA-M

