
 CHEMBL47605

 61 62  0  0  0  0  0  0  0  0999 V2000
   13.3068   -1.1485    5.3133 C   0  0  0  0  0
   12.6380    0.1922    5.0069 C   0  0  0  0  0
   13.6069    1.1255    4.2630 C   0  0  0  0  0
   11.2924    0.0025    4.2952 C   0  0  0  0  0
   10.1625    0.0120    5.0263 C   0  0  0  0  0
    8.7747   -0.0511    4.6074 C   0  0  0  0  0
    8.2827    0.3027    3.4112 C   0  0  0  0  0
    9.0954    0.6505    2.2390 C   0  0  0  0  0
    8.2643    1.2598    1.3569 C   0  0  0  0  0
    6.8970    1.1937    1.8802 C   0  0  0  0  0
    6.8995    0.5704    3.0700 C   0  0  0  0  0
    5.4410    0.1047    3.8550 S   0  0  0  0  0
    4.4634    1.1544    3.6240 O   0  0  0  0  0
    5.0399   -1.1869    3.2860 O   0  0  0  0  0
    5.7029   -0.1307    5.2793 O   0  0  0  0  0
    8.5011    1.8466   -0.0032 C   0  0  0  0  0
    9.8203    2.6040   -0.2335 C   0  0  0  0  0
   10.1203    3.7446    0.7466 C   0  0  0  0  0
    9.1048    4.8843    0.6718 C   0  0  0  0  0
    9.5008    6.0344    1.5911 C   0  0  0  0  0
    8.3321    7.3904    1.5508 S   0  0  0  0  0
    8.7006    8.3593    2.5595 O   0  0  0  0  0
    8.1669    7.7934    0.1685 O   0  0  0  0  0
    6.8831    6.6340    1.9738 N   0  0  0  0  0
    6.5150    6.6394    3.3496 C   0  0  0  0  0
    5.7720    7.7008    3.8665 C   0  0  0  0  0
    5.4392    7.7189    5.2214 C   0  0  0  0  0
    5.8573    6.6824    6.0562 C   0  0  0  0  0
    6.6122    5.6292    5.5385 C   0  0  0  0  0
    6.9478    5.6096    4.1840 C   0  0  0  0  0
   10.4215    0.1697    1.9469 C   0  0  0  0  0
   11.3516   -0.1700    2.8503 C   0  0  0  0  0
    4.3999   -1.9870    5.2356 Na  0  0  0  0  0
   12.6599   -1.7704    5.9421 H   0  0  0  0  0
   14.2456   -0.9944    5.8572 H   0  0  0  0  0
   13.5341   -1.7092    4.4012 H   0  0  0  0  0
   12.4463    0.6819    5.9721 H   0  0  0  0  0
   14.0056    0.6635    3.3524 H   0  0  0  0  0
   14.4632    1.3723    4.8993 H   0  0  0  0  0
   13.1174    2.0648    3.9836 H   0  0  0  0  0
   10.2562    0.1282    6.1066 H   0  0  0  0  0
    8.0904   -0.2436    5.4299 H   0  0  0  0  0
    6.0146    1.4946    1.3338 H   0  0  0  0  0
    7.6819    2.5397   -0.2377 H   0  0  0  0  0
    8.4241    1.0417   -0.7443 H   0  0  0  0  0
    9.8029    3.0135   -1.2516 H   0  0  0  0  0
   10.6614    1.9038   -0.2191 H   0  0  0  0  0
   11.1170    4.1397    0.5110 H   0  0  0  0  0
   10.1765    3.3653    1.7733 H   0  0  0  0  0
    8.1131    4.5144    0.9466 H   0  0  0  0  0
    9.0354    5.2462   -0.3613 H   0  0  0  0  0
   10.4656    6.4565    1.2874 H   0  0  0  0  0
    9.5904    5.7084    2.6318 H   0  0  0  0  0
    6.1466    6.9288    1.3301 H   0  0  0  0  0
    5.4593    8.5212    3.2273 H   0  0  0  0  0
    4.8588    8.5437    5.6263 H   0  0  0  0  0
    5.5956    6.6956    7.1111 H   0  0  0  0  0
    6.9338    4.8193    6.1883 H   0  0  0  0  0
    7.5216    4.7771    3.7881 H   0  0  0  0  0
   10.6432   -0.0193    0.8994 H   0  0  0  0  0
   12.2745   -0.5962    2.4640 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 16  1  0  0  0
 10 11  2  0  0  0
 10 43  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 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
 31 32  2  0  0  0
 31 60  1  0  0  0
 32 61  1  0  0  0
M  CHG  2  15  -1  33   1
M  END

>  <Chemical Name>
CHEMBL47605

>  <PubChem CID>
44291596

>  <Formula>
C24H28NNaO5S2

>  <Molecular Weight>
497.600000

>  <IUPAC Name>
sodium;3-[5-(phenylsulfamoyl)pentyl]-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-])CCCCCS(=O)(=O)NC3=CC=CC=C3)C=C1.[Na+]

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

>  <InChI Std. ID>
InChI=1S/C24H29NO5S2.Na/c1-18(2)19-12-14-22-20(17-24(32(28,29)30)23(22)15-13-19)9-5-4-8-16-31(26,27)25-21-10-6-3-7-11-21;/h3,6-7,10-15,17-18,25H,4-5,8-9,16H2,1-2H3,(H,28,29,30);/q;+1/p-1

>  <InChI Key>
HIOSSIKMKZHRLP-UHFFFAOYSA-M

