
 CHEMBL2180831

 50 51  0  0  0  0  0  0  0  0999 V2000
    4.4912   -2.5203    4.9803 C   0  0  0  0  0
    5.1451   -3.2773    4.0108 C   0  0  0  0  0
    4.7626   -3.1804    2.6716 C   0  0  0  0  0
    3.7228   -2.3222    2.2873 C   0  0  0  0  0
    3.0812   -1.5560    3.2715 C   0  0  0  0  0
    3.4594   -1.6600    4.6112 C   0  0  0  0  0
    3.3124   -2.1941    0.8391 C   0  0  0  0  0
    3.9142   -1.0569    0.2197 O   0  0  0  0  0
    5.1738   -1.1736   -0.2975 C   0  0  0  0  0
    5.8363    0.0385   -0.5011 C   0  0  0  0  0
    7.1297    0.0646   -1.0249 C   0  0  0  0  0
    7.7729   -1.1273   -1.3546 C   0  0  0  0  0
    7.1223   -2.3508   -1.1657 C   0  0  0  0  0
    5.8139   -2.3615   -0.6504 C   0  0  0  0  0
    7.8040   -3.6521   -1.5084 C   0  0  0  0  0
    7.3400   -4.2151   -2.8541 C   0  0  0  0  0
    7.8679   -5.6358   -3.0622 C   0  0  0  0  0
    7.4334   -6.2076   -4.4124 C   0  0  0  0  0
    7.8570   -7.6710   -4.5519 C   0  0  0  0  0
    7.4694   -8.2394   -5.9167 C   0  0  0  0  0
    7.8460   -9.7115   -6.0248 C   0  0  0  0  0
    7.4522  -10.3760   -7.6281 S   0  0  0  0  0
    6.0125  -10.3893   -7.7889 O   0  0  0  0  0
    8.3300   -9.7753   -8.6116 O   0  0  0  0  0
    7.8792  -11.9035   -7.5647 F   0  0  0  0  0
    4.7906   -2.5953    6.0222 H   0  0  0  0  0
    5.9582   -3.9397    4.2959 H   0  0  0  0  0
    5.2910   -3.7748    1.9313 H   0  0  0  0  0
    2.2834   -0.8696    2.9960 H   0  0  0  0  0
    2.9529   -1.0639    5.3656 H   0  0  0  0  0
    2.2280   -2.0283    0.8041 H   0  0  0  0  0
    3.4594   -3.1256    0.2829 H   0  0  0  0  0
    5.3432    0.9712   -0.2389 H   0  0  0  0  0
    7.6355    1.0154   -1.1699 H   0  0  0  0  0
    8.7826   -1.0941   -1.7567 H   0  0  0  0  0
    5.3224   -3.3213   -0.5430 H   0  0  0  0  0
    7.6018   -4.3714   -0.7041 H   0  0  0  0  0
    8.8925   -3.5134   -1.5190 H   0  0  0  0  0
    7.6840   -3.5623   -3.6660 H   0  0  0  0  0
    6.2440   -4.2296   -2.9036 H   0  0  0  0  0
    7.4966   -6.2802   -2.2557 H   0  0  0  0  0
    8.9628   -5.6378   -2.9985 H   0  0  0  0  0
    7.8756   -5.6129   -5.2208 H   0  0  0  0  0
    6.3438   -6.1329   -4.5137 H   0  0  0  0  0
    7.3835   -8.2640   -3.7597 H   0  0  0  0  0
    8.9417   -7.7563   -4.4144 H   0  0  0  0  0
    7.9684   -7.6677   -6.7084 H   0  0  0  0  0
    6.3906   -8.1218   -6.0761 H   0  0  0  0  0
    7.3002  -10.3106   -5.2891 H   0  0  0  0  0
    8.9204   -9.8565   -5.8757 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL2180831

>  <PubChem CID>
25017345

>  <Formula>
C20H25FO3S

>  <Molecular Weight>
364.475000

>  <IUPAC Name>
7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)COC2=CC=CC(=C2)CCCCCCCS(=O)(=O)F

>  <Isomeric SMILES>
C1=CC=C(C=C1)COC2=CC=CC(=C2)CCCCCCCS(=O)(=O)F

>  <InChI Std. ID>
InChI=1S/C20H25FO3S/c21-25(22,23)15-8-3-1-2-5-10-18-13-9-14-20(16-18)24-17-19-11-6-4-7-12-19/h4,6-7,9,11-14,16H,1-3,5,8,10,15,17H2

>  <InChI Key>
CEOCDYLHZFETSF-UHFFFAOYSA-N

