
 CHEMBL297989

 57 58  0  0  0  0  0  0  0  0999 V2000
    0.2928   -1.2718   -0.6907 C   0  0  0  0  0
    0.6037   -0.2326    0.3913 C   0  0  0  0  0
   -0.1504   -0.5791    1.6839 C   0  0  0  0  0
    2.1249   -0.0531    0.5494 C   0  0  0  0  0
    2.8176   -0.7681    1.4544 C   0  0  0  0  0
    4.2163   -0.7470    1.8177 C   0  0  0  0  0
    5.1987    0.0341    1.3541 C   0  0  0  0  0
    5.0786    1.0593    0.3150 C   0  0  0  0  0
    6.2989    1.6493    0.2233 C   0  0  0  0  0
    7.2213    1.0169    1.1617 C   0  0  0  0  0
    6.5744    0.0466    1.8229 C   0  0  0  0  0
    7.3011   -0.8579    3.0945 S   0  0  0  0  0
    6.8157   -2.2385    3.0241 O   0  0  0  0  0
    8.7464   -0.9130    2.8432 O   0  0  0  0  0
    6.9613   -0.1870    4.3378 O   0  0  0  0  0
    6.7718    2.7768   -0.6453 C   0  0  0  0  0
    6.7295    4.1384    0.0615 C   0  0  0  0  0
    5.3111    4.5735    0.4250 C   0  0  0  0  0
    5.3079    5.9052    1.1327 C   0  0  0  0  0
    5.0779    6.9517    0.5427 O   0  0  0  0  0
    5.5546    5.8270    2.5081 N   0  0  0  0  0
    5.5399    7.1072    3.5632 S   0  0  0  0  0
    5.8227    6.5394    4.8653 O   0  0  0  0  0
    6.3369    8.1906    3.0382 O   0  0  0  0  0
    3.8288    7.5976    3.5646 C   0  0  0  0  0
    2.9522    7.0507    4.5090 C   0  0  0  0  0
    1.6161    7.4584    4.5259 C   0  0  0  0  0
    1.1682    8.4094    3.6077 C   0  0  0  0  0
    2.0459    8.9641    2.6756 C   0  0  0  0  0
    3.3841    8.5651    2.6579 C   0  0  0  0  0
   -0.4790    8.9055    3.6298 Cl  0  0  0  0  0
    3.9276    1.4187   -0.4709 C   0  0  0  0  0
    2.6804    0.9425   -0.3607 C   0  0  0  0  0
    8.8338   -3.0607    3.4935 Na  0  0  0  0  0
    0.7326   -0.9872   -1.6527 H   0  0  0  0  0
   -0.7886   -1.3662   -0.8374 H   0  0  0  0  0
    0.6831   -2.2592   -0.4202 H   0  0  0  0  0
    0.1759    0.7266    0.0659 H   0  0  0  0  0
    0.0547   -1.6005    2.0213 H   0  0  0  0  0
   -1.2318   -0.5043    1.5225 H   0  0  0  0  0
    0.1114    0.1137    2.4910 H   0  0  0  0  0
    2.2765   -1.5014    2.0516 H   0  0  0  0  0
    4.4506   -1.4604    2.6084 H   0  0  0  0  0
    8.2500    1.3093    1.3143 H   0  0  0  0  0
    6.1864    2.8282   -1.5704 H   0  0  0  0  0
    7.8019    2.5755   -0.9671 H   0  0  0  0  0
    7.1755    4.8909   -0.6015 H   0  0  0  0  0
    7.3588    4.1148    0.9600 H   0  0  0  0  0
    4.8173    3.8466    1.0778 H   0  0  0  0  0
    4.6991    4.6663   -0.4798 H   0  0  0  0  0
    5.7271    4.9348    2.9639 H   0  0  0  0  0
    3.2989    6.3178    5.2348 H   0  0  0  0  0
    0.9325    7.0365    5.2584 H   0  0  0  0  0
    1.6971    9.7075    1.9632 H   0  0  0  0  0
    4.0689    9.0019    1.9327 H   0  0  0  0  0
    4.0882    2.1656   -1.2442 H   0  0  0  0  0
    1.9626    1.3601   -1.0685 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 16  1  0  0  0
 10 11  2  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 12 15  1  0  0  0
 12 14  2  0  0  0
 12 13  2  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  2  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 54  1  0  0  0
 30 55  1  0  0  0
 32 33  2  0  0  0
 32 56  1  0  0  0
 33 57  1  0  0  0
M  CHG  2  15  -1  34   1
M  END

>  <Chemical Name>
CHEMBL297989

>  <PubChem CID>
44292031

>  <Formula>
C23H23ClNNaO6S2

>  <Molecular Weight>
531.998000

>  <IUPAC Name>
sodium;3-[4-[(4-chlorophenyl)sulfonylamino]-4-oxobutyl]-6-propan-2-ylazulene-1-sulfonate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)C1=CC=C2C(=C(C=C2S(=O)(=O)[O-])CCCC(=O)NS(=O)(=O)C3=CC=C(C=C3)Cl)C=C1.[Na+]

>  <Isomeric SMILES>
CC(C)C1=CC=C2C(=C(C=C2S(=O)(=O)[O-])CCCC(=O)NS(=O)(=O)C3=CC=C(C=C3)Cl)C=C1.[Na+]

>  <InChI Std. ID>
InChI=1S/C23H24ClNO6S2.Na/c1-15(2)16-6-12-20-17(14-22(33(29,30)31)21(20)13-7-16)4-3-5-23(26)25-32(27,28)19-10-8-18(24)9-11-19;/h6-15H,3-5H2,1-2H3,(H,25,26)(H,29,30,31);/q;+1/p-1

>  <InChI Key>
DBZOLKDGRLNHOY-UHFFFAOYSA-M

