
 CHEMBL131894

 45 47  0  0  0  0  0  0  0  0999 V2000
   -1.4429    0.6800   -0.3068 C   0  0  0  0  0
   -1.9054   -0.7962   -0.3717 C   0  0  0  0  0
   -0.6949   -1.5676   -0.9496 C   0  0  0  0  0
    0.4469   -0.7641   -0.4140 C   0  0  0  0  0
    0.0229    0.5171   -0.0477 C   0  0  0  0  0
    0.9139    1.4432    0.4616 C   0  0  0  0  0
    2.2498    1.0601    0.6148 C   0  0  0  0  0
    2.6869   -0.2277    0.2408 C   0  0  0  0  0
    1.7689   -1.1500   -0.2798 C   0  0  0  0  0
    4.1375   -0.6222    0.4157 C   0  0  0  0  0
    4.4060   -1.2242    1.7876 C   0  0  0  0  0
    5.8551   -1.6702    1.9738 C   0  0  0  0  0
    6.0992   -2.1772    3.1069 O   0  0  0  0  0
    6.6345   -1.4922    0.9978 O   0  0  0  0  0
   -2.2935   -1.2995    1.0348 C   0  0  0  0  0
   -2.8862   -2.6421    0.9417 N   0  0  0  0  0
   -3.5023   -3.3542    2.3353 S   0  0  0  0  0
   -4.4251   -2.4180    2.9401 O   0  0  0  0  0
   -3.8982   -4.6935    1.9659 O   0  0  0  0  0
   -2.0818   -3.5059    3.3923 C   0  0  0  0  0
   -2.0545   -2.8511    4.6268 C   0  0  0  0  0
   -0.9639   -3.0315    5.4791 C   0  0  0  0  0
    0.0924   -3.8589    5.0925 C   0  0  0  0  0
    0.0743   -4.5003    3.8538 C   0  0  0  0  0
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    1.4103   -4.1133    6.1701 Cl  0  0  0  0  0
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   -0.6920   -1.5226   -2.0444 H   0  0  0  0  0
    0.5939    2.4395    0.7465 H   0  0  0  0  0
    2.9660    1.7670    1.0290 H   0  0  0  0  0
    2.0936   -2.1467   -0.5628 H   0  0  0  0  0
    4.7702    0.2600    0.2531 H   0  0  0  0  0
    4.4094   -1.3329   -0.3755 H   0  0  0  0  0
    3.7606   -2.0966    1.9520 H   0  0  0  0  0
    4.1697   -0.4955    2.5730 H   0  0  0  0  0
   -3.0366   -0.6197    1.4659 H   0  0  0  0  0
   -1.4204   -1.3202    1.6953 H   0  0  0  0  0
   -2.4361   -3.3248    0.3330 H   0  0  0  0  0
   -2.8814   -2.2159    4.9402 H   0  0  0  0  0
   -0.9427   -2.5361    6.4467 H   0  0  0  0  0
    0.9041   -5.1390    3.5565 H   0  0  0  0  0
   -1.0383   -4.8538    2.0465 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 15  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  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 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 21  2  0  0  0
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 22 23  2  0  0  0
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 23 24  1  0  0  0
 23 26  1  0  0  0
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 24 44  1  0  0  0
 25 45  1  0  0  0
M  CHG  1  14  -1
M  END

>  <Chemical Name>
CHEMBL131894

>  <PubChem CID>
91931046

>  <Formula>
C19H19ClNO4S-

>  <Molecular Weight>
392.874000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C(CC2=C1C=CC(=C2)CCC(=O)[O-])CNS(=O)(=O)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1C(CC2=C1C=CC(=C2)CCC(=O)[O-])CNS(=O)(=O)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C19H20ClNO4S/c20-17-4-6-18(7-5-17)26(24,25)21-12-14-10-15-3-1-13(2-8-19(22)23)9-16(15)11-14/h1,3-7,9,14,21H,2,8,10-12H2,(H,22,23)/p-1

>  <InChI Key>
IDRNSJDLCRZHLP-UHFFFAOYSA-M

