
 CHEMBL239659

 86 87  0  0  0  0  0  0  0  0999 V2000
   10.9131    0.6784   -1.4791 C   0  0  0  0  0
   11.3247   -0.1342   -0.2620 C   0  0  0  0  0
   12.8255   -0.0730    0.0339 C   0  0  0  0  0
   13.3829    1.3210    0.3411 C   0  0  0  0  0
   12.7873    1.9496    1.6021 C   0  0  0  0  0
   13.3692    3.3431    1.8563 C   0  0  0  0  0
   12.8378    3.9265    3.1662 C   0  0  0  0  0
   13.4338    5.2914    3.5126 C   0  0  0  0  0
   13.0243    6.4074    2.5471 C   0  0  0  0  0
   13.4878    7.7604    3.0781 C   0  0  0  0  0
   13.1589    8.8630    2.1607 C   0  0  0  0  0
   12.9550    9.8059    1.4565 C   0  0  0  0  0
   12.7942   11.0404    0.6696 C   0  0  0  0  0
   12.8106   10.8603   -0.8375 C   0  0  0  0  0
   13.7540   11.6649   -1.5315 C   0  0  0  0  0
   13.9243   11.5900   -2.9112 C   0  0  0  0  0
   13.1396   10.7204   -3.6441 C   0  0  0  0  0
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   10.9415    9.0716   -1.0324 C   0  0  0  0  0
   10.7947    7.7609   -1.5229 C   0  0  0  0  0
    9.6962    6.9377   -1.1861 C   0  0  0  0  0
    8.7577    7.3767   -0.2477 C   0  0  0  0  0
    8.9380    8.6567    0.3015 C   0  0  0  0  0
    9.9729    9.4991   -0.1231 C   0  0  0  0  0
    7.2808    6.5410    0.3041 S   0  0  0  0  0
    6.0771    6.9769   -0.9538 C   0  0  0  0  0
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    5.4802    7.8813   -3.1292 C   0  0  0  0  0
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    3.9086    6.5080   -1.9412 C   0  0  0  0  0
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    3.4353    7.0265   -4.1727 O   0  0  0  0  0
    3.9762    7.2875   -5.4758 C   0  0  0  0  0
    5.0876    6.3074   -5.8843 C   0  0  0  0  0
    5.7342    6.7106   -7.2094 C   0  0  0  0  0
    7.1026    6.0679   -7.3851 C   0  0  0  0  0
    9.5279    5.4747   -2.2052 S   0  0  0  0  0
   10.0404    5.8479   -3.5135 O   0  0  0  0  0
   10.2925    4.4269   -1.5314 O   0  0  0  0  0
    8.1288    5.0558   -2.2484 O   0  0  0  0  0
   11.6477   11.7745    1.0853 O   0  0  0  0  0
    8.5973    2.9416   -2.1251 Na  0  0  0  0  0
   11.1136    1.7436   -1.3378 H   0  0  0  0  0
    9.8399    0.5643   -1.6604 H   0  0  0  0  0
   11.4451    0.3419   -2.3745 H   0  0  0  0  0
   11.0488   -1.1814   -0.4357 H   0  0  0  0  0
   10.7484    0.1941    0.6093 H   0  0  0  0  0
   13.3716   -0.4818   -0.8254 H   0  0  0  0  0
   13.0405   -0.7373    0.8802 H   0  0  0  0  0
   13.2333    1.9856   -0.5168 H   0  0  0  0  0
   14.4687    1.2303    0.4722 H   0  0  0  0  0
   12.9907    1.2997    2.4620 H   0  0  0  0  0
   11.6993    2.0352    1.5096 H   0  0  0  0  0
   13.1066    3.9975    1.0174 H   0  0  0  0  0
   14.4636    3.2869    1.8966 H   0  0  0  0  0
   13.0760    3.2354    3.9846 H   0  0  0  0  0
   11.7446    4.0021    3.1257 H   0  0  0  0  0
   14.5278    5.2183    3.5482 H   0  0  0  0  0
   13.1043    5.5556    4.5257 H   0  0  0  0  0
   11.9349    6.4120    2.4175 H   0  0  0  0  0
   13.4631    6.2289    1.5575 H   0  0  0  0  0
   14.5717    7.7439    3.2417 H   0  0  0  0  0
   13.0235    7.9548    4.0532 H   0  0  0  0  0
   13.6439   11.6764    0.9537 H   0  0  0  0  0
   14.3803   12.3667   -0.9822 H   0  0  0  0  0
   14.6654   12.2108   -3.4063 H   0  0  0  0  0
   13.2565   10.6464   -4.7218 H   0  0  0  0  0
   11.5698    9.2875   -3.6127 H   0  0  0  0  0
   11.5130    7.3811   -2.2515 H   0  0  0  0  0
    8.2223    9.0518    1.0220 H   0  0  0  0  0
    9.9654   10.5207    0.2395 H   0  0  0  0  0
    7.3340    8.2668   -2.1787 H   0  0  0  0  0
    5.7967    8.4584   -3.9916 H   0  0  0  0  0
    2.9453    6.0072   -1.8898 H   0  0  0  0  0
    4.5156    5.8226    0.0022 H   0  0  0  0  0
    4.2914    8.3349   -5.5492 H   0  0  0  0  0
    3.1437    7.1768   -6.1802 H   0  0  0  0  0
    4.6733    5.2938   -5.9571 H   0  0  0  0  0
    5.8594    6.2419   -5.1114 H   0  0  0  0  0
    5.8577    7.7988   -7.2578 H   0  0  0  0  0
    5.0807    6.4206   -8.0395 H   0  0  0  0  0
    7.7993    6.4266   -6.6188 H   0  0  0  0  0
    7.5209    6.3264   -8.3625 H   0  0  0  0  0
    7.0443    4.9778   -7.3115 H   0  0  0  0  0
   11.5466   11.6065    2.0367 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 45  1  0  0  0
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  2  3  1  0  0  0
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  3  4  1  0  0  0
  3 49  1  0  0  0
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 38 41  1  0  0  0
 38 40  2  0  0  0
 38 39  2  0  0  0
 42 86  1  0  0  0
M  CHG  2  41  -1  43   1
M  END

>  <Chemical Name>
CHEMBL239659

>  <PubChem CID>
44437392

>  <Formula>
C35H43NaO5S2

>  <Molecular Weight>
630.834000

>  <IUPAC Name>
sodium;2-(4-butoxyphenyl)sulfanyl-5-[2-(1-hydroxytridec-2-ynyl)phenyl]benzenesulfonate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCCCC#CC(C1=CC=CC=C1C2=CC(=C(C=C2)SC3=CC=C(C=C3)OCCCC)S(=O)(=O)[O-])O.[Na+]

>  <Isomeric SMILES>
CCCCCCCCCCC#CC(C1=CC=CC=C1C2=CC(=C(C=C2)SC3=CC=C(C=C3)OCCCC)S(=O)(=O)[O-])O.[Na+]

>  <InChI Std. ID>
InChI=1S/C35H44O5S2.Na/c1-3-5-7-8-9-10-11-12-13-14-19-33(36)32-18-16-15-17-31(32)28-20-25-34(35(27-28)42(37,38)39)41-30-23-21-29(22-24-30)40-26-6-4-2;/h15-18,20-25,27,33,36H,3-13,26H2,1-2H3,(H,37,38,39);/q;+1/p-1

>  <InChI Key>
CBESXHGMGSPONS-UHFFFAOYSA-M

