
 CHEMBL105856

 56 59  0  0  0  0  0  0  0  0999 V2000
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    4.3651    6.0516   -0.1906 O   0  0  0  0  0
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    5.7898   -1.1455   -0.2211 C   0  0  0  0  0
    6.5177   -1.2781    1.1150 C   0  0  0  0  0
    7.8821   -1.9368    0.9267 C   0  0  0  0  0
    8.4899   -2.1731    2.2394 N   0  0  0  0  0
    9.9799   -2.9653    2.2951 S   0  0  0  0  0
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   11.1246   -1.6544    1.9143 C   0  0  0  0  0
   11.6701   -0.8981    2.9612 C   0  0  0  0  0
   12.6116    0.0915    2.6765 C   0  0  0  0  0
   13.0020    0.3086    1.3590 C   0  0  0  0  0
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   13.9090    1.2563    1.0888 F   0  0  0  0  0
    2.9594   -2.3554    0.2159 C   0  0  0  0  0
    2.7660   -2.7498    1.6092 N   0  0  0  0  0
    2.4325   -4.0187    2.0115 C   0  0  0  0  0
    2.3545   -3.9530    3.3825 C   0  0  0  0  0
    2.6304   -2.6869    3.8225 N   0  0  0  0  0
    2.8697   -1.9852    2.7367 C   0  0  0  0  0
    0.5098   -0.8813   -0.0056 H   0  0  0  0  0
    0.4382    0.7775   -0.6029 H   0  0  0  0  0
    0.5894    0.4680    1.1399 H   0  0  0  0  0
    1.7967    3.0437    0.0790 H   0  0  0  0  0
    5.9756    4.0542   -0.2649 H   0  0  0  0  0
    6.5773    1.6614   -0.3246 H   0  0  0  0  0
    2.2545    6.3914    0.3876 H   0  0  0  0  0
    6.4177   -0.6347   -0.9607 H   0  0  0  0  0
    5.5657   -2.1272   -0.6463 H   0  0  0  0  0
    5.9075   -1.8630    1.8143 H   0  0  0  0  0
    6.6531   -0.2928    1.5790 H   0  0  0  0  0
    8.5239   -1.2886    0.3231 H   0  0  0  0  0
    7.7543   -2.8939    0.4093 H   0  0  0  0  0
    8.4343   -1.4156    2.9220 H   0  0  0  0  0
   11.3846   -1.0860    3.9941 H   0  0  0  0  0
   13.0533    0.6833    3.4720 H   0  0  0  0  0
   12.8110   -0.2687   -0.6992 H   0  0  0  0  0
   11.1441   -2.0586   -0.2167 H   0  0  0  0  0
    3.7377   -3.0084   -0.1861 H   0  0  0  0  0
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    2.1144   -4.7489    4.0753 H   0  0  0  0  0
    3.1183   -0.9315    2.7252 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 39  1  0  0  0
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 18 21  1  0  0  0
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 21 22  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL105856

>  <PubChem CID>
44333045

>  <Formula>
C23H23FN4O4S

>  <Molecular Weight>
470.519000

>  <IUPAC Name>
1-[3-[(4-fluorophenyl)sulfonylamino]propyl]-2-(imidazol-1-ylmethyl)-3-methylindole-5-carboxylic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(N(C2=C1C=C(C=C2)C(=O)O)CCCNS(=O)(=O)C3=CC=C(C=C3)F)CN4C=CN=C4

>  <Isomeric SMILES>
CC1=C(N(C2=C1C=C(C=C2)C(=O)O)CCCNS(=O)(=O)C3=CC=C(C=C3)F)CN4C=CN=C4

>  <InChI Std. ID>
InChI=1S/C23H23FN4O4S/c1-16-20-13-17(23(29)30)3-8-21(20)28(22(16)14-27-12-10-25-15-27)11-2-9-26-33(31,32)19-6-4-18(24)5-7-19/h3-8,10,12-13,15,26H,2,9,11,14H2,1H3,(H,29,30)

>  <InChI Key>
FGIUYHLTYPPLFI-UHFFFAOYSA-N

