
 CHEMBL254569

 45 47  0  0  0  0  0  0  0  0999 V2000
    9.5559    4.5508    5.4958 C   0  0  0  0  0
   10.7897    4.5237    4.2153 S   0  0  0  0  0
   10.9015    5.8604    3.6710 O   0  0  0  0  0
   11.9430    3.8118    4.7160 O   0  0  0  0  0
   10.0789    3.5552    3.0842 N   0  0  0  0  0
    9.1637    3.8863    2.0934 C   0  0  0  0  0
    8.6782    2.9965    1.4130 O   0  0  0  0  0
    8.8872    5.2078    1.9249 N   0  0  0  0  0
    8.1233    5.7049    0.7953 C   0  0  0  0  0
    8.9477    5.8169   -0.4935 C   0  0  0  0  0
   10.1238    6.7503   -0.3644 C   0  0  0  0  0
   10.1625    8.1389   -0.5054 C   0  0  0  0  0
   11.4627    8.5199   -0.2350 N   0  0  0  0  0
   12.2460    7.4503    0.1113 C   0  0  0  0  0
   11.4473    6.3194    0.0056 C   0  0  0  0  0
   12.0270    5.0639    0.2896 C   0  0  0  0  0
   13.3659    4.9933    0.7017 C   0  0  0  0  0
   14.1328    6.1550    0.8095 C   0  0  0  0  0
   13.5881    7.4070    0.5061 C   0  0  0  0  0
   13.9415    3.7187    1.0115 C   0  0  0  0  0
   14.4016    2.6773    1.2477 N   0  0  0  0  0
    9.1521    9.1481   -0.8575 C   0  0  0  0  0
    8.1936    8.9097   -1.8519 C   0  0  0  0  0
    7.2610    9.8929   -2.1998 C   0  0  0  0  0
    7.2981   11.1297   -1.5707 C   0  0  0  0  0
    8.2428   11.3990   -0.5913 C   0  0  0  0  0
    9.1604   10.4082   -0.2298 C   0  0  0  0  0
    6.4179   12.0769   -1.9188 F   0  0  0  0  0
    9.4783    3.5558    5.9368 H   0  0  0  0  0
    8.6033    4.8666    5.0664 H   0  0  0  0  0
    9.8740    5.2726    6.2512 H   0  0  0  0  0
   10.3215    2.5694    3.1487 H   0  0  0  0  0
    9.5439    5.8590    2.3521 H   0  0  0  0  0
    7.7256    6.6824    1.0870 H   0  0  0  0  0
    7.2767    5.0300    0.6251 H   0  0  0  0  0
    8.2911    6.1361   -1.3062 H   0  0  0  0  0
    9.3076    4.8225   -0.7858 H   0  0  0  0  0
   11.7974    9.4714   -0.2762 H   0  0  0  0  0
   11.4340    4.1573    0.2033 H   0  0  0  0  0
   15.1706    6.0969    1.1343 H   0  0  0  0  0
   14.1860    8.3091    0.5906 H   0  0  0  0  0
    8.1757    7.9698   -2.3946 H   0  0  0  0  0
    6.5180    9.7044   -2.9683 H   0  0  0  0  0
    8.2619   12.3748   -0.1163 H   0  0  0  0  0
    9.8807   10.6363    0.5525 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 22  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
 20 21  3  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 24 25  2  0  0  0
 24 43  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 44  1  0  0  0
 27 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL254569

>  <PubChem CID>
44447945

>  <Formula>
C19H17FN4O3S

>  <Molecular Weight>
400.428000

>  <IUPAC Name>
1-[2-[5-cyano-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-3-methylsulfonylurea

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CS(=O)(=O)NC(=O)NCCC1=C(NC2=C1C=C(C=C2)C#N)C3=CC=C(C=C3)F

>  <Isomeric SMILES>
CS(=O)(=O)NC(=O)NCCC1=C(NC2=C1C=C(C=C2)C#N)C3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C19H17FN4O3S/c1-28(26,27)24-19(25)22-9-8-15-16-10-12(11-21)2-7-17(16)23-18(15)13-3-5-14(20)6-4-13/h2-7,10,23H,8-9H2,1H3,(H2,22,24,25)

>  <InChI Key>
AMPDDZBKINMTEI-UHFFFAOYSA-N

