
 CHEMBL396846

 85 86  0  0  0  0  0  0  0  0999 V2000
   19.4015   12.2697    9.0741 C   0  0  0  0  0
   18.2127   12.8159    8.2985 C   0  0  0  0  0
   18.2619   12.3932    6.8294 C   0  0  0  0  0
   17.1365   13.0040    5.9894 C   0  0  0  0  0
   15.7530   12.4485    6.3375 C   0  0  0  0  0
   14.6705   13.0728    5.4533 C   0  0  0  0  0
   13.2602   12.5714    5.7784 C   0  0  0  0  0
   13.0515   11.1003    5.4130 C   0  0  0  0  0
   11.5912   10.6749    5.6132 C   0  0  0  0  0
   11.3501    9.2032    5.2654 C   0  0  0  0  0
   11.5858    8.9447    3.8355 C   0  0  0  0  0
   11.8364    8.7978    2.6722 C   0  0  0  0  0
   12.2189    8.6661    1.2579 C   0  0  0  0  0
   11.7752    9.8314    0.3864 C   0  0  0  0  0
   10.4278   10.2499    0.5011 C   0  0  0  0  0
    9.9304   11.3241   -0.2316 C   0  0  0  0  0
   10.7643   11.9960   -1.1095 C   0  0  0  0  0
   12.0837   11.5704   -1.2748 C   0  0  0  0  0
   12.6238   10.4784   -0.5538 C   0  0  0  0  0
   14.0211   10.0650   -0.8547 C   0  0  0  0  0
   14.3740    8.7182   -1.0047 C   0  0  0  0  0
   15.6985    8.3183   -1.2631 C   0  0  0  0  0
   16.6874    9.2621   -1.5434 C   0  0  0  0  0
   16.3448   10.6159   -1.4086 C   0  0  0  0  0
   15.0475   11.0060   -1.0413 C   0  0  0  0  0
   18.3218    8.8718   -2.1592 S   0  0  0  0  0
   18.2343    9.4742   -3.8429 C   0  0  0  0  0
   17.1025    9.2952   -4.6464 C   0  0  0  0  0
   17.0398    9.8555   -5.9284 C   0  0  0  0  0
   18.1096   10.6018   -6.4200 C   0  0  0  0  0
   19.2730   10.7080   -5.6570 C   0  0  0  0  0
   19.3353   10.1517   -4.3747 C   0  0  0  0  0
   18.1366   11.2527   -7.6230 O   0  0  0  0  0
   16.8674   11.6193   -8.1735 C   0  0  0  0  0
   17.0232   12.9669   -8.8783 C   0  0  0  0  0
   15.6888   13.5726   -9.3151 C   0  0  0  0  0
   14.9881   12.7743  -10.4025 C   0  0  0  0  0
   16.0629    6.5820   -1.0495 S   0  0  0  0  0
   16.0612    6.0234   -2.3816 O   0  0  0  0  0
   17.3132    6.5148   -0.2888 O   0  0  0  0  0
   15.0127    6.0843   -0.1475 O   0  0  0  0  0
   16.5007    5.4029    1.4010 Na  0  0  0  0  0
   20.3451   12.6308    8.6529 H   0  0  0  0  0
   19.4120   11.1753    9.0551 H   0  0  0  0  0
   19.3512   12.5912   10.1191 H   0  0  0  0  0
   18.2096   13.9097    8.3704 H   0  0  0  0  0
   17.2924   12.4556    8.7700 H   0  0  0  0  0
   18.2288   11.2995    6.7542 H   0  0  0  0  0
   19.2202   12.7104    6.3996 H   0  0  0  0  0
   17.3455   12.7953    4.9326 H   0  0  0  0  0
   17.1423   14.0947    6.1031 H   0  0  0  0  0
   15.5145   12.6523    7.3868 H   0  0  0  0  0
   15.7660   11.3606    6.2109 H   0  0  0  0  0
   14.8946   12.8815    4.3966 H   0  0  0  0  0
   14.6871   14.1616    5.5871 H   0  0  0  0  0
   12.5434   13.1835    5.2170 H   0  0  0  0  0
   13.0451   12.7260    6.8423 H   0  0  0  0  0
   13.6965   10.4624    6.0272 H   0  0  0  0  0
   13.3472   10.9506    4.3683 H   0  0  0  0  0
   10.9366   11.3110    5.0041 H   0  0  0  0  0
   11.3106   10.8370    6.6612 H   0  0  0  0  0
   10.3170    8.9402    5.5175 H   0  0  0  0  0
   12.0006    8.5648    5.8728 H   0  0  0  0  0
   11.8042    7.7407    0.8387 H   0  0  0  0  0
   13.3062    8.5658    1.2652 H   0  0  0  0  0
    9.7517    9.7331    1.1810 H   0  0  0  0  0
    8.8948   11.6310   -0.1145 H   0  0  0  0  0
   10.3889   12.8391   -1.6831 H   0  0  0  0  0
   12.6933   12.0976   -2.0071 H   0  0  0  0  0
   13.6152    7.9429   -0.9107 H   0  0  0  0  0
   17.0864   11.3894   -1.6000 H   0  0  0  0  0
   14.8455   12.0698   -0.9294 H   0  0  0  0  0
   16.2515    8.7205   -4.2867 H   0  0  0  0  0
   16.1429    9.6902   -6.5168 H   0  0  0  0  0
   20.1300   11.2469   -6.0526 H   0  0  0  0  0
   20.2465   10.2658   -3.7928 H   0  0  0  0  0
   16.0959   11.7279   -7.4029 H   0  0  0  0  0
   16.5657   10.8420   -8.8838 H   0  0  0  0  0
   17.6992   12.8640   -9.7357 H   0  0  0  0  0
   17.5183   13.6671   -8.1930 H   0  0  0  0  0
   15.8672   14.5891   -9.6849 H   0  0  0  0  0
   15.0234   13.6657   -8.4484 H   0  0  0  0  0
   15.6192   12.6885  -11.2924 H   0  0  0  0  0
   14.0581   13.2735  -10.6934 H   0  0  0  0  0
   14.7309   11.7674  -10.0610 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  2 47  1  0  0  0
  3  4  1  0  0  0
  3 48  1  0  0  0
  3 49  1  0  0  0
  4  5  1  0  0  0
  4 50  1  0  0  0
  4 51  1  0  0  0
  5  6  1  0  0  0
  5 52  1  0  0  0
  5 53  1  0  0  0
  6  7  1  0  0  0
  6 54  1  0  0  0
  6 55  1  0  0  0
  7  8  1  0  0  0
  7 56  1  0  0  0
  7 57  1  0  0  0
  8  9  1  0  0  0
  8 58  1  0  0  0
  8 59  1  0  0  0
  9 10  1  0  0  0
  9 60  1  0  0  0
  9 61  1  0  0  0
 10 11  1  0  0  0
 10 62  1  0  0  0
 10 63  1  0  0  0
 11 12  3  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 64  1  0  0  0
 13 65  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 66  1  0  0  0
 16 17  2  0  0  0
 16 67  1  0  0  0
 17 18  1  0  0  0
 17 68  1  0  0  0
 18 19  2  0  0  0
 18 69  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 70  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 71  1  0  0  0
 25 72  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 73  1  0  0  0
 29 30  2  0  0  0
 29 74  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 75  1  0  0  0
 32 76  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 77  1  0  0  0
 34 78  1  0  0  0
 35 36  1  0  0  0
 35 79  1  0  0  0
 35 80  1  0  0  0
 36 37  1  0  0  0
 36 81  1  0  0  0
 36 82  1  0  0  0
 37 83  1  0  0  0
 37 84  1  0  0  0
 37 85  1  0  0  0
 38 41  1  0  0  0
 38 40  2  0  0  0
 38 39  2  0  0  0
M  CHG  2  41  -1  42   1
M  END

>  <Chemical Name>
CHEMBL396846

>  <PubChem CID>
44437403

>  <Formula>
C35H43NaO4S2

>  <Molecular Weight>
614.835000

>  <IUPAC Name>
sodium;2-(4-butoxyphenyl)sulfanyl-5-(2-tridec-2-ynylphenyl)benzenesulfonate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCCCCC#CCC1=CC=CC=C1C2=CC(=C(C=C2)SC3=CC=C(C=C3)OCCCC)S(=O)(=O)[O-].[Na+]

>  <Isomeric SMILES>
CCCCCCCCCCC#CCC1=CC=CC=C1C2=CC(=C(C=C2)SC3=CC=C(C=C3)OCCCC)S(=O)(=O)[O-].[Na+]

>  <InChI Std. ID>
InChI=1S/C35H44O4S2.Na/c1-3-5-7-8-9-10-11-12-13-14-15-18-29-19-16-17-20-33(29)30-21-26-34(35(28-30)41(36,37)38)40-32-24-22-31(23-25-32)39-27-6-4-2;/h16-17,19-26,28H,3-13,18,27H2,1-2H3,(H,36,37,38);/q;+1/p-1

>  <InChI Key>
ANSYAZPQSXBQJU-UHFFFAOYSA-M

