
 SCHEMBL1279307

 47 49  0  0  0  0  0  0  0  0999 V2000
   -1.4423    0.6486    1.8109 C   0  0  0  0  0
   -0.3667    0.9855    2.6353 C   0  0  0  0  0
    0.9130    1.1363    2.0925 C   0  0  0  0  0
    1.1091    0.9552    0.7184 C   0  0  0  0  0
    0.0328    0.6060   -0.1039 C   0  0  0  0  0
   -1.2499    0.4376    0.4376 C   0  0  0  0  0
   -2.3970   -0.0526   -0.4126 C   0  0  0  0  0
   -3.4705    0.9441   -0.6142 N   0  0  0  0  0
   -3.2991    1.7923   -1.8104 C   0  0  0  0  0
   -3.8749    3.1863   -1.6838 C   0  0  0  0  0
   -4.8407    3.6439   -2.5968 C   0  0  0  0  0
   -5.3878    4.9222   -2.4697 C   0  0  0  0  0
   -4.9653    5.7480   -1.4365 C   0  0  0  0  0
   -4.0048    5.3206   -0.5280 C   0  0  0  0  0
   -3.4587    4.0409   -0.6497 C   0  0  0  0  0
   -5.4933    6.9732   -1.3139 F   0  0  0  0  0
   -5.0323    0.4573   -0.1618 S   0  0  0  0  0
   -4.9813    0.1789    1.2585 O   0  0  0  0  0
   -6.0240    1.3524   -0.7150 O   0  0  0  0  0
   -5.2717   -1.1131   -0.9815 C   0  0  0  0  0
   -5.4492   -2.2641   -0.2027 C   0  0  0  0  0
   -5.6333   -3.4976   -0.8248 C   0  0  0  0  0
   -5.6391   -3.5731   -2.2129 C   0  0  0  0  0
   -5.4800   -2.4309   -2.9953 C   0  0  0  0  0
   -5.3081   -1.1890   -2.3768 C   0  0  0  0  0
   -5.8153   -4.8019   -2.7750 O   0  0  0  0  0
    2.0315    1.4592    3.0095 C   0  0  0  0  0
    2.0066    1.3832    4.2234 O   0  0  0  0  0
    3.1237    1.8962    2.3572 O   0  0  0  0  0
   -2.4315    0.5250    2.2514 H   0  0  0  0  0
   -0.5309    1.1198    3.7028 H   0  0  0  0  0
    2.1006    1.0608    0.2839 H   0  0  0  0  0
    0.2133    0.4426   -1.1643 H   0  0  0  0  0
   -2.7734   -0.9613    0.0706 H   0  0  0  0  0
   -2.0275   -0.3890   -1.3906 H   0  0  0  0  0
   -3.7016    1.2823   -2.6915 H   0  0  0  0  0
   -2.2282    1.9222   -2.0180 H   0  0  0  0  0
   -5.1986    2.9984   -3.3951 H   0  0  0  0  0
   -6.1497    5.2715   -3.1586 H   0  0  0  0  0
   -3.6962    5.9802    0.2761 H   0  0  0  0  0
   -2.7210    3.7029    0.0758 H   0  0  0  0  0
   -5.4560   -2.2108    0.8844 H   0  0  0  0  0
   -5.7792   -4.3947   -0.2289 H   0  0  0  0  0
   -5.4985   -2.4890   -4.0795 H   0  0  0  0  0
   -5.2227   -0.2961   -2.9872 H   0  0  0  0  0
   -5.8511   -4.7083   -3.7409 H   0  0  0  0  0
    3.7540    2.1060    3.0782 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8 17  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 41  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
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 23 24  1  0  0  0
 23 26  1  0  0  0
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 27 28  2  0  0  0
 29 47  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1279307

>  <PubChem CID>
57422397

>  <Formula>
C21H18FNO5S

>  <Molecular Weight>
415.435000

>  <IUPAC Name>
4-[[(4-fluorophenyl)methyl-(4-hydroxyphenyl)sulfonylamino]methyl]benzoic acid

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC(=CC=C1CN(CC2=CC=C(C=C2)F)S(=O)(=O)C3=CC=C(C=C3)O)C(=O)O

>  <Isomeric SMILES>
C1=CC(=CC=C1CN(CC2=CC=C(C=C2)F)S(=O)(=O)C3=CC=C(C=C3)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C21H18FNO5S/c22-18-7-3-16(4-8-18)14-23(13-15-1-5-17(6-2-15)21(25)26)29(27,28)20-11-9-19(24)10-12-20/h1-12,24H,13-14H2,(H,25,26)

>  <InChI Key>
CJSFAFYZFSFUKP-UHFFFAOYSA-N

