
 CHEMBL397081

 81 83  0  0  0  0  0  0  0  0999 V2000
   13.4608    9.0040   -9.1783 C   0  0  0  0  0
   13.6259    7.4949   -9.0976 C   0  0  0  0  0
   14.2454    7.0763   -7.7681 C   0  0  0  0  0
   14.4751    5.5684   -7.7004 C   0  0  0  0  0
   15.0414    5.2129   -6.4400 O   0  0  0  0  0
   14.2018    5.0674   -5.3707 C   0  0  0  0  0
   14.8119    5.2124   -4.1226 C   0  0  0  0  0
   14.0805    5.0345   -2.9449 C   0  0  0  0  0
   12.7295    4.6929   -3.0043 C   0  0  0  0  0
   12.1118    4.5710   -4.2525 C   0  0  0  0  0
   12.8456    4.7487   -5.4315 C   0  0  0  0  0
   11.8144    4.3208   -1.5141 S   0  0  0  0  0
   12.3514    2.6231   -1.2794 C   0  0  0  0  0
   13.2504    2.1711   -0.3046 C   0  0  0  0  0
   13.6989    0.8352   -0.3144 C   0  0  0  0  0
   13.2374   -0.0808   -1.2713 C   0  0  0  0  0
   12.3069    0.3619   -2.2151 C   0  0  0  0  0
   11.8654    1.6871   -2.2120 C   0  0  0  0  0
   13.7448   -1.4604   -1.3069 C   0  0  0  0  0
   15.0592   -1.6536   -1.7838 C   0  0  0  0  0
   15.6139   -2.9263   -1.9054 C   0  0  0  0  0
   14.8631   -4.0384   -1.5529 C   0  0  0  0  0
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   10.6887    0.5434    2.2088 C   0  0  0  0  0
    9.3248    0.8886    1.9547 O   0  0  0  0  0
    9.0474    2.2304    2.3562 C   0  0  0  0  0
    7.5852    2.5136    2.0280 C   0  0  0  0  0
    7.1588    3.9157    2.4556 C   0  0  0  0  0
    5.7032    4.1890    2.0704 C   0  0  0  0  0
    5.2617    5.5882    2.5015 C   0  0  0  0  0
    3.8164    5.8639    2.0915 C   0  0  0  0  0
    3.3701    7.2593    2.5076 C   0  0  0  0  0
    2.0221    7.4743    2.1066 O   0  0  0  0  0
   10.6760   -2.3633   -1.5123 O   0  0  0  0  0
   13.8232    3.2402    1.0446 S   0  0  0  0  0
   12.5765    3.7312    1.6258 O   0  0  0  0  0
   14.5585    2.3251    1.9172 O   0  0  0  0  0
   14.6552    4.2194    0.3535 O   0  0  0  0  0
   12.9951    9.2848  -10.1279 H   0  0  0  0  0
   14.4311    9.5071   -9.1137 H   0  0  0  0  0
   12.8276    9.3741   -8.3656 H   0  0  0  0  0
   14.2546    7.1559   -9.9289 H   0  0  0  0  0
   12.6459    7.0179   -9.2150 H   0  0  0  0  0
   13.6020    7.3972   -6.9402 H   0  0  0  0  0
   15.2043    7.5886   -7.6174 H   0  0  0  0  0
   15.2158    5.2896   -8.4594 H   0  0  0  0  0
   13.5773    4.9929   -7.9443 H   0  0  0  0  0
   15.8697    5.4533   -4.0570 H   0  0  0  0  0
   14.5813    5.1342   -1.9828 H   0  0  0  0  0
   11.0618    4.2975   -4.3152 H   0  0  0  0  0
   12.3295    4.5927   -6.3704 H   0  0  0  0  0
   14.4092    0.5058    0.4426 H   0  0  0  0  0
   11.9322   -0.3224   -2.9731 H   0  0  0  0  0
   11.1485    1.9914   -2.9702 H   0  0  0  0  0
   15.6557   -0.7896   -2.0768 H   0  0  0  0  0
   16.6258   -3.0413   -2.2827 H   0  0  0  0  0
   15.2836   -5.0346   -1.6556 H   0  0  0  0  0
   12.9934   -4.7618   -0.8063 H   0  0  0  0  0
   11.3009   -3.5036    0.0401 H   0  0  0  0  0
   11.3502    1.3723    1.9456 H   0  0  0  0  0
   10.8056    0.3246    3.2748 H   0  0  0  0  0
    9.6954    2.9253    1.8103 H   0  0  0  0  0
    9.2276    2.3339    3.4321 H   0  0  0  0  0
    6.9509    1.7616    2.5142 H   0  0  0  0  0
    7.4288    2.3829    0.9495 H   0  0  0  0  0
    7.8103    4.6602    1.9825 H   0  0  0  0  0
    7.2795    4.0212    3.5405 H   0  0  0  0  0
    5.0520    3.4393    2.5361 H   0  0  0  0  0
    5.5874    4.0866    0.9843 H   0  0  0  0  0
    5.9210    6.3378    2.0474 H   0  0  0  0  0
    5.3607    5.6861    3.5893 H   0  0  0  0  0
    3.1450    5.1202    2.5385 H   0  0  0  0  0
    3.7040    5.7544    1.0055 H   0  0  0  0  0
    3.9948    8.0316    2.0474 H   0  0  0  0  0
    3.4217    7.3779    3.5943 H   0  0  0  0  0
    1.9902    7.3710    1.1401 H   0  0  0  0  0
   10.1659   -1.5556   -1.3258 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
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  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
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 52  1  0  0  0
  8  9  2  0  0  0
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  9 10  1  0  0  0
  9 12  1  0  0  0
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 15 16  2  0  0  0
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 17 18  2  0  0  0
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 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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 35 36  1  0  0  0
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 36 37  1  0  0  0
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 37 80  1  0  0  0
 38 81  1  0  0  0
 39 42  1  0  0  0
 39 41  2  0  0  0
 39 40  2  0  0  0
M  CHG  1  42  -1
M  END

>  <Chemical Name>
CHEMBL397081

>  <PubChem CID>
91971078

>  <Formula>
C33H39O7S2-

>  <Molecular Weight>
611.788000

>  <IUPAC Name>
2-(4-butoxyphenyl)sulfanyl-5-[2-[1-hydroxy-4-(7-hydroxyheptoxy)but-2-ynyl]phenyl]benzenesulfonate

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCOC1=CC=C(C=C1)SC2=C(C=C(C=C2)C3=CC=CC=C3C(C#CCOCCCCCCCO)O)S(=O)(=O)[O-]

>  <Isomeric SMILES>
CCCCOC1=CC=C(C=C1)SC2=C(C=C(C=C2)C3=CC=CC=C3C(C#CCOCCCCCCCO)O)S(=O)(=O)[O-]

>  <InChI Std. ID>
InChI=1S/C33H40O7S2/c1-2-3-24-40-27-16-18-28(19-17-27)41-32-20-15-26(25-33(32)42(36,37)38)29-12-7-8-13-30(29)31(35)14-11-23-39-22-10-6-4-5-9-21-34/h7-8,12-13,15-20,25,31,34-35H,2-6,9-10,21-24H2,1H3,(H,36,37,38)/p-1

>  <InChI Key>
OPAWVWSRPLYKHZ-UHFFFAOYSA-M

