
 CHEMBL17673

 41 43  0  0  0  0  0  0  0  0999 V2000
   -2.3426   -0.6651    2.7994 C   0  0  0  0  0
   -1.7918   -0.5793    4.0808 C   0  0  0  0  0
   -0.6066    0.1224    4.2797 C   0  0  0  0  0
    0.0347    0.7353    3.2070 C   0  0  0  0  0
   -0.5190    0.6533    1.9265 C   0  0  0  0  0
   -1.7186   -0.0423    1.7065 C   0  0  0  0  0
   -2.3422   -0.0884    0.3282 C   0  0  0  0  0
   -3.2409    1.0359    0.1127 N   0  0  0  0  0
   -2.8744    2.2690   -0.3958 C   0  0  0  0  0
   -4.0426    3.0292   -0.3224 C   0  0  0  0  0
   -4.0293    4.3677   -0.7353 C   0  0  0  0  0
   -2.8327    4.8917   -1.2185 C   0  0  0  0  0
   -1.6744    4.1247   -1.3013 C   0  0  0  0  0
   -1.6696    2.7878   -0.8908 C   0  0  0  0  0
   -2.7951    6.1696   -1.6206 F   0  0  0  0  0
   -5.0849    2.2862    0.1665 N   0  0  0  0  0
   -4.5867    1.0916    0.3777 C   0  0  0  0  0
   -5.5199   -0.2671    0.9083 S   0  0  0  0  0
   -6.3821    0.4835    2.3214 C   0  0  0  0  0
   -7.1830   -0.5892    3.0533 C   0  0  0  0  0
   -7.8330   -0.0250    4.3110 C   0  0  0  0  0
   -8.6293   -1.0902    5.0069 C   0  0  0  0  0
   -9.8084   -1.3423    4.8298 O   0  0  0  0  0
   -7.8855   -1.8204    5.8591 O   0  0  0  0  0
    0.0693    0.2326    5.8573 Cl  0  0  0  0  0
   -3.2672   -1.2228    2.6685 H   0  0  0  0  0
   -2.2940   -1.0589    4.9171 H   0  0  0  0  0
    0.9612    1.2824    3.3601 H   0  0  0  0  0
   -0.0030    1.1448    1.1053 H   0  0  0  0  0
   -2.8875   -1.0248    0.1718 H   0  0  0  0  0
   -1.5675   -0.0610   -0.4470 H   0  0  0  0  0
   -4.9237    4.9760   -0.6859 H   0  0  0  0  0
   -0.7678    4.5797   -1.6913 H   0  0  0  0  0
   -0.7669    2.1922   -0.9628 H   0  0  0  0  0
   -7.0450    1.2805    1.9686 H   0  0  0  0  0
   -5.6401    0.9242    2.9962 H   0  0  0  0  0
   -6.5326   -1.4286    3.3330 H   0  0  0  0  0
   -7.9600   -0.9977    2.3937 H   0  0  0  0  0
   -8.5087    0.8036    4.0714 H   0  0  0  0  0
   -7.0825    0.3717    5.0048 H   0  0  0  0  0
   -8.5171   -2.4786    6.2197 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  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 25  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 16  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 33  1  0  0  0
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 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 20 38  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL17673

>  <PubChem CID>
14953068

>  <Formula>
C18H16ClFN2O2S

>  <Molecular Weight>
378.846000

>  <IUPAC Name>
4-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]sulfanylbutanoic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC(=CC=C1CN2C3=C(C=C(C=C3)F)N=C2SCCCC(=O)O)Cl

>  <Isomeric SMILES>
C1=CC(=CC=C1CN2C3=C(C=C(C=C3)F)N=C2SCCCC(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C18H16ClFN2O2S/c19-13-5-3-12(4-6-13)11-22-16-8-7-14(20)10-15(16)21-18(22)25-9-1-2-17(23)24/h3-8,10H,1-2,9,11H2,(H,23,24)

>  <InChI Key>
AVLQKFAGRWDANO-UHFFFAOYSA-N

