
 CHEMBL295512

 50 53  0  0  0  0  0  0  0  0999 V2000
    2.5226   -4.6430   -3.7849 C   0  0  0  0  0
    2.6918   -3.3365   -3.3246 C   0  0  0  0  0
    2.5388   -3.0644   -1.9603 C   0  0  0  0  0
    2.2205   -4.0851   -1.0552 C   0  0  0  0  0
    2.0639   -5.3902   -1.5229 C   0  0  0  0  0
    2.2136   -5.6562   -2.8815 C   0  0  0  0  0
    2.0547   -6.9090   -3.3271 F   0  0  0  0  0
    2.7253   -1.3994   -1.3717 S   0  0  0  0  0
    3.4080   -0.6216   -2.3825 O   0  0  0  0  0
    1.4322   -0.9988   -0.8596 O   0  0  0  0  0
    3.7279   -1.5686   -0.0221 N   0  0  0  0  0
    5.1351   -1.6231   -0.2203 C   0  0  0  0  0
    5.7671   -2.8676   -0.2728 C   0  0  0  0  0
    7.1707   -2.9279   -0.4164 C   0  0  0  0  0
    7.8870   -1.7307   -0.5213 C   0  0  0  0  0
    7.2531   -0.4777   -0.4928 C   0  0  0  0  0
    5.8643   -0.4451   -0.3395 C   0  0  0  0  0
    9.2191   -2.0695   -0.6261 N   0  0  0  0  0
    9.3642   -3.4315   -0.6170 C   0  0  0  0  0
    8.1156   -4.0046   -0.4628 C   0  0  0  0  0
    7.8209   -5.4639   -0.3507 C   0  0  0  0  0
    7.9560   -5.9051    1.0271 N   0  0  0  0  0
    6.9655   -5.9604    1.9693 C   0  0  0  0  0
    7.5753   -6.4654    3.0941 C   0  0  0  0  0
    8.8991   -6.7293    2.8544 N   0  0  0  0  0
    9.1001   -6.3810    1.6033 C   0  0  0  0  0
   10.3327   -1.1361   -0.6918 C   0  0  0  0  0
   10.8243   -0.7573    0.6922 C   0  0  0  0  0
   11.9658    0.1969    0.5564 C   0  0  0  0  0
   13.1259   -0.1003    0.3299 O   0  0  0  0  0
   11.5849    1.4835    0.6463 O   0  0  0  0  0
    2.6236   -4.8769   -4.8405 H   0  0  0  0  0
    2.9268   -2.5413   -4.0293 H   0  0  0  0  0
    2.0881   -3.8684    0.0022 H   0  0  0  0  0
    1.8167   -6.1995   -0.8425 H   0  0  0  0  0
    3.3954   -0.9816    0.7430 H   0  0  0  0  0
    5.1901   -3.7801   -0.1706 H   0  0  0  0  0
    7.8135    0.4480   -0.5793 H   0  0  0  0  0
    5.3598    0.5181   -0.3188 H   0  0  0  0  0
   10.3449   -3.8862   -0.6882 H   0  0  0  0  0
    8.5132   -6.0550   -0.9611 H   0  0  0  0  0
    6.8032   -5.6993   -0.6805 H   0  0  0  0  0
    5.9522   -5.6400    1.7759 H   0  0  0  0  0
    7.1319   -6.6546    4.0631 H   0  0  0  0  0
   10.0421   -6.4493    1.0748 H   0  0  0  0  0
   10.0080   -0.2578   -1.2609 H   0  0  0  0  0
   11.1288   -1.6125   -1.2771 H   0  0  0  0  0
   11.1718   -1.6327    1.2534 H   0  0  0  0  0
   10.0320   -0.3005    1.2966 H   0  0  0  0  0
   12.4159    1.9941    0.5383 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 27  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 26  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 26  2  0  0  0
 26 45  1  0  0  0
 27 28  1  0  0  0
 27 46  1  0  0  0
 27 47  1  0  0  0
 28 29  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL295512

>  <PubChem CID>
18926535

>  <Formula>
C21H19FN4O4S

>  <Molecular Weight>
442.465000

>  <IUPAC Name>
3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)indol-1-yl]propanoic acid

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC(=CC=C1F)S(=O)(=O)NC2=CC3=C(C=C2)N(C=C3CN4C=CN=C4)CCC(=O)O

>  <Isomeric SMILES>
C1=CC(=CC=C1F)S(=O)(=O)NC2=CC3=C(C=C2)N(C=C3CN4C=CN=C4)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C21H19FN4O4S/c22-16-1-4-18(5-2-16)31(29,30)24-17-3-6-20-19(11-17)15(12-25-10-8-23-14-25)13-26(20)9-7-21(27)28/h1-6,8,10-11,13-14,24H,7,9,12H2,(H,27,28)

>  <InChI Key>
LETDBYAQRZLVRD-UHFFFAOYSA-N

