
 CHEMBL264516

 40 41  0  0  0  0  0  0  0  0999 V2000
   -1.8881    0.4529   -0.3289 C   0  0  0  0  0
   -2.3140   -0.9269    0.2262 C   0  0  0  0  0
   -1.2035   -1.9203   -0.1870 C   0  0  0  0  0
   -0.0167   -1.0235   -0.3398 C   0  0  0  0  0
   -0.4019    0.3152   -0.4190 C   0  0  0  0  0
    0.5337    1.3139   -0.6224 C   0  0  0  0  0
    1.8788    0.9501   -0.7416 C   0  0  0  0  0
    2.2853   -0.4010   -0.6675 C   0  0  0  0  0
    1.3130   -1.3949   -0.4638 C   0  0  0  0  0
    3.7208   -0.7696   -0.8222 C   0  0  0  0  0
    4.1094   -1.9857   -0.7263 O   0  0  0  0  0
    4.6139    0.1151   -1.0638 O   0  0  0  0  0
   -2.5054   -0.8703    1.7516 C   0  0  0  0  0
   -3.0634   -2.1460    2.2238 N   0  0  0  0  0
   -3.3152   -2.3460    3.8745 S   0  0  0  0  0
   -3.6855   -1.0616    4.4272 O   0  0  0  0  0
   -4.1625   -3.5083    4.0146 O   0  0  0  0  0
   -1.7060   -2.7913    4.4716 C   0  0  0  0  0
   -1.0683   -1.9876    5.4219 C   0  0  0  0  0
    0.1822   -2.3669    5.9142 C   0  0  0  0  0
    0.7825   -3.5405    5.4555 C   0  0  0  0  0
    0.1448   -4.3410    4.5060 C   0  0  0  0  0
   -1.1074   -3.9692    4.0120 C   0  0  0  0  0
    2.3189   -4.0090    6.0729 Cl  0  0  0  0  0
    6.1181   -1.3927   -1.1036 Na  0  0  0  0  0
   -2.1874    1.2819    0.3193 H   0  0  0  0  0
   -2.2998    0.6068   -1.3325 H   0  0  0  0  0
   -3.2701   -1.2278   -0.2217 H   0  0  0  0  0
   -1.0297   -2.7058    0.5538 H   0  0  0  0  0
   -1.4392   -2.3769   -1.1546 H   0  0  0  0  0
    0.2392    2.3553   -0.7010 H   0  0  0  0  0
    2.6274    1.7243   -0.9075 H   0  0  0  0  0
    1.6025   -2.4421   -0.4177 H   0  0  0  0  0
   -3.2175   -0.0712    1.9876 H   0  0  0  0  0
   -1.5600   -0.6595    2.2624 H   0  0  0  0  0
   -3.8141   -2.5753    1.6836 H   0  0  0  0  0
   -1.5379   -1.0775    5.7892 H   0  0  0  0  0
    0.6791   -1.7487    6.6576 H   0  0  0  0  0
    0.6144   -5.2559    4.1540 H   0  0  0  0  0
   -1.6118   -4.5972    3.2812 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 13  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  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 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 33  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 18  1  0  0  0
 15 17  2  0  0  0
 15 16  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 21  2  0  0  0
 20 38  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 39  1  0  0  0
 23 40  1  0  0  0
M  CHG  2  12  -1  25   1
M  END

>  <Chemical Name>
CHEMBL264516

>  <PubChem CID>
44353282

>  <Formula>
C17H15ClNNaO4S

>  <Molecular Weight>
387.810000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C17H16ClNO4S.Na/c18-15-3-5-16(6-4-15)24(22,23)19-10-11-7-12-1-2-13(17(20)21)9-14(12)8-11;/h1-6,9,11,19H,7-8,10H2,(H,20,21);/q;+1/p-1

>  <InChI Key>
DFLXRSPUHYIQCD-UHFFFAOYSA-M

