
 CHEMBL430569

 55 56  0  0  0  0  0  0  0  0999 V2000
   -0.7142    0.9048    0.2856 C   0  0  0  0  0
    0.5814    0.2410   -0.1924 C   0  0  0  0  0
    0.6286    0.1918   -1.7258 C   0  0  0  0  0
    1.8021    0.8893    0.4825 C   0  0  0  0  0
    2.2784    0.3069    1.5992 C   0  0  0  0  0
    3.3575    0.6828    2.4832 C   0  0  0  0  0
    4.2757    1.6433    2.3265 C   0  0  0  0  0
    4.3665    2.5819    1.2058 C   0  0  0  0  0
    5.4890    3.3159    1.4192 C   0  0  0  0  0
    6.1118    2.9087    2.6749 C   0  0  0  0  0
    5.3808    1.9293    3.2274 C   0  0  0  0  0
    5.6860    1.3100    4.8017 S   0  0  0  0  0
    7.1018    1.5450    5.1208 O   0  0  0  0  0
    4.7821    1.9814    5.7218 O   0  0  0  0  0
    5.5068   -0.1459    4.7775 O   0  0  0  0  0
    6.0347    4.4787    0.6488 C   0  0  0  0  0
    6.9872    4.0275   -0.4623 C   0  0  0  0  0
    7.6067    5.1904   -1.2347 C   0  0  0  0  0
    6.4225    6.0688   -2.2492 S   0  0  0  0  0
    5.8778    5.1441   -3.2170 O   0  0  0  0  0
    5.5815    6.8836   -1.3989 O   0  0  0  0  0
    7.4677    7.1720   -3.0301 N   0  0  0  0  0
    7.0062    7.6045   -4.3153 C   0  0  0  0  0
    7.3955    6.8997   -5.4535 C   0  0  0  0  0
    6.9189    7.2895   -6.7070 C   0  0  0  0  0
    6.0426    8.3697   -6.8099 C   0  0  0  0  0
    5.6319    9.0588   -5.6689 C   0  0  0  0  0
    6.1098    8.6706   -4.4150 C   0  0  0  0  0
    5.4578    8.8516   -8.3543 Cl  0  0  0  0  0
    3.4181    2.8150    0.1473 C   0  0  0  0  0
    2.3154    2.1057   -0.1316 C   0  0  0  0  0
    7.2190   -0.4437    6.1671 Na  0  0  0  0  0
   -0.8028    0.8472    1.3766 H   0  0  0  0  0
   -1.5876    0.4012   -0.1425 H   0  0  0  0  0
   -0.7584    1.9607   -0.0011 H   0  0  0  0  0
    0.5340   -0.8104    0.1268 H   0  0  0  0  0
    0.4547    1.1747   -2.1767 H   0  0  0  0  0
   -0.1551   -0.4737   -2.1060 H   0  0  0  0  0
    1.5911   -0.1885   -2.0832 H   0  0  0  0  0
    1.7764   -0.5964    1.9501 H   0  0  0  0  0
    3.4081    0.0556    3.3730 H   0  0  0  0  0
    6.9685    3.3875    3.1253 H   0  0  0  0  0
    6.5553    5.1655    1.3279 H   0  0  0  0  0
    5.2027    5.0527    0.2335 H   0  0  0  0  0
    6.4629    3.3589   -1.1561 H   0  0  0  0  0
    7.8031    3.4428   -0.0180 H   0  0  0  0  0
    8.3710    4.8015   -1.9162 H   0  0  0  0  0
    8.0694    5.9137   -0.5561 H   0  0  0  0  0
    7.5846    7.9676   -2.3976 H   0  0  0  0  0
    8.0626    6.0469   -5.3698 H   0  0  0  0  0
    7.2260    6.7422   -7.5941 H   0  0  0  0  0
    4.9344    9.8886   -5.7476 H   0  0  0  0  0
    5.7655    9.1959   -3.5277 H   0  0  0  0  0
    3.5959    3.6902   -0.4741 H   0  0  0  0  0
    1.7136    2.5020   -0.9479 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 16  1  0  0  0
 10 11  2  0  0  0
 10 42  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 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 52  1  0  0  0
 28 53  1  0  0  0
 30 31  2  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
M  CHG  2  15  -1  32   1
M  END

>  <Chemical Name>
CHEMBL430569

>  <PubChem CID>
44291636

>  <Formula>
C22H23ClNNaO5S2

>  <Molecular Weight>
503.988000

>  <IUPAC Name>
sodium;3-[3-[(4-chlorophenyl)sulfamoyl]propyl]-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-])CCCS(=O)(=O)NC3=CC=C(C=C3)Cl)C=C1.[Na+]

>  <Isomeric SMILES>
CC(C)C1=CC=C2C(=C(C=C2S(=O)(=O)[O-])CCCS(=O)(=O)NC3=CC=C(C=C3)Cl)C=C1.[Na+]

>  <InChI Std. ID>
InChI=1S/C22H24ClNO5S2.Na/c1-15(2)16-5-11-20-17(14-22(31(27,28)29)21(20)12-6-16)4-3-13-30(25,26)24-19-9-7-18(23)8-10-19;/h5-12,14-15,24H,3-4,13H2,1-2H3,(H,27,28,29);/q;+1/p-1

>  <InChI Key>
CKGAGBBZFWXHSR-UHFFFAOYSA-M

