
 CHEMBL132659

 46 47  0  0  0  0  0  0  0  0999 V2000
   -1.3550    0.8999    0.3357 C   0  0  0  0  0
   -1.9950   -0.4966    0.1696 C   0  0  0  0  0
   -0.8491   -1.5153    0.3664 C   0  0  0  0  0
    0.3280   -0.7253   -0.1119 C   0  0  0  0  0
    0.0402    0.6418   -0.1315 C   0  0  0  0  0
    0.9994    1.5711   -0.4920 C   0  0  0  0  0
    2.2692    1.1087   -0.8420 C   0  0  0  0  0
    2.5721   -0.2686   -0.8227 C   0  0  0  0  0
    1.5863   -1.1938   -0.4475 C   0  0  0  0  0
    3.9737   -0.7377   -1.1233 C   0  0  0  0  0
    4.7575   -0.8077    0.1591 C   0  0  0  0  0
    5.3879    0.2133    0.5705 O   0  0  0  0  0
    4.7551   -1.8763    0.8430 O   0  0  0  0  0
   -3.1722   -0.7540    1.1172 C   0  0  0  0  0
   -4.2904    0.2844    1.0145 C   0  0  0  0  0
   -4.9552    0.1987   -0.2929 N   0  0  0  0  0
   -6.2206    1.2748   -0.5965 S   0  0  0  0  0
   -6.1600    2.3562    0.3603 O   0  0  0  0  0
   -6.1839    1.5100   -2.0221 O   0  0  0  0  0
   -7.6622    0.3023   -0.2391 C   0  0  0  0  0
   -8.5485   -0.0336   -1.2677 C   0  0  0  0  0
   -9.6996   -0.7680   -0.9726 C   0  0  0  0  0
   -9.9545   -1.1627    0.3414 C   0  0  0  0  0
   -9.0756   -0.8187    1.3686 C   0  0  0  0  0
   -7.9310   -0.0727    1.0815 C   0  0  0  0  0
  -11.3699   -2.0720    0.7006 Cl  0  0  0  0  0
    5.7383   -0.8053    2.4153 Na  0  0  0  0  0
   -1.3414    1.2234    1.3823 H   0  0  0  0  0
   -1.8627    1.6472   -0.2812 H   0  0  0  0  0
   -2.3396   -0.5906   -0.8705 H   0  0  0  0  0
   -0.7130   -1.7863    1.4189 H   0  0  0  0  0
   -1.0137   -2.4163   -0.2320 H   0  0  0  0  0
    0.7818    2.6340   -0.4923 H   0  0  0  0  0
    3.0420    1.8273   -1.1094 H   0  0  0  0  0
    1.8146   -2.2551   -0.3997 H   0  0  0  0  0
    4.4635   -0.0559   -1.8285 H   0  0  0  0  0
    3.9504   -1.7208   -1.6081 H   0  0  0  0  0
   -2.8062   -0.7585    2.1520 H   0  0  0  0  0
   -3.5781   -1.7549    0.9235 H   0  0  0  0  0
   -3.8849    1.2894    1.1658 H   0  0  0  0  0
   -5.0154    0.0877    1.8090 H   0  0  0  0  0
   -4.3586    0.1430   -1.1196 H   0  0  0  0  0
   -8.3596    0.2792   -2.2927 H   0  0  0  0  0
  -10.3943   -1.0239   -1.7687 H   0  0  0  0  0
   -9.2810   -1.1195    2.3928 H   0  0  0  0  0
   -7.2663    0.2186    1.8894 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  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 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  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
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 45  1  0  0  0
 25 46  1  0  0  0
M  CHG  2  13  -1  27   1
M  END

>  <Chemical Name>
CHEMBL132659

>  <PubChem CID>
44353292

>  <Formula>
C19H19ClNNaO4S

>  <Molecular Weight>
415.864000

>  <IUPAC Name>
sodium;2-[2-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-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-])CCNS(=O)(=O)C3=CC=C(C=C3)Cl.[Na+]

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

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

>  <InChI Key>
LHKURPBPPIVWQA-UHFFFAOYSA-M

