
 CHEMBL3287827

 41 43  0  0  0  0  0  0  0  0999 V2000
    5.3027    7.6374   -5.2301 C   0  0  0  0  0
    4.2106    7.6077   -4.1651 C   0  0  0  0  0
    3.7711    6.1485   -4.0348 C   0  0  0  0  0
    4.7940    5.3123   -4.8057 C   0  0  0  0  0
    5.2339    6.2757   -5.9107 C   0  0  0  0  0
    6.2497    4.8093   -3.8073 S   0  0  0  0  0
    5.4774    3.6962   -2.5998 C   0  0  0  0  0
    4.9556    2.4091   -3.1735 C   0  0  0  0  0
    3.5845    2.2225   -3.3628 C   0  0  0  0  0
    3.0785    1.0100   -3.8112 C   0  0  0  0  0
    3.9523   -0.0511   -4.0444 C   0  0  0  0  0
    5.3336    0.0940   -3.8607 C   0  0  0  0  0
    5.8271    1.3491   -3.4820 C   0  0  0  0  0
    6.1283   -1.0145   -4.1663 N   0  0  0  0  0
    7.1537   -1.4618   -3.4868 C   0  0  0  0  0
    7.6816   -0.9005   -2.2468 C   0  0  0  0  0
    7.0380   -0.4071   -1.1301 C   0  0  0  0  0
    7.9455    0.0870   -0.1452 C   0  0  0  0  0
    9.2586   -0.0853   -0.5219 C   0  0  0  0  0
    9.3908   -0.8363   -2.0482 S   0  0  0  0  0
    7.7427   -2.5579   -4.0684 N   0  0  0  0  0
    2.7300    3.2236   -3.1092 F   0  0  0  0  0
    5.1618    8.4583   -5.9403 H   0  0  0  0  0
    6.2798    7.7801   -4.7554 H   0  0  0  0  0
    3.3603    8.2352   -4.4562 H   0  0  0  0  0
    4.5901    7.9948   -3.2141 H   0  0  0  0  0
    3.6327    5.8611   -2.9901 H   0  0  0  0  0
    2.7906    6.0375   -4.5173 H   0  0  0  0  0
    4.3456    4.4149   -5.2417 H   0  0  0  0  0
    6.1771    6.0026   -6.3940 H   0  0  0  0  0
    4.4642    6.3057   -6.6929 H   0  0  0  0  0
    4.7008    4.2223   -2.0376 H   0  0  0  0  0
    6.2431    3.4500   -1.8536 H   0  0  0  0  0
    2.0112    0.8922   -3.9668 H   0  0  0  0  0
    3.5601   -1.0063   -4.3873 H   0  0  0  0  0
    6.8997    1.5026   -3.3944 H   0  0  0  0  0
    5.9591   -0.3848   -1.0259 H   0  0  0  0  0
    7.6503    0.5388    0.7940 H   0  0  0  0  0
   10.1466    0.1881    0.0303 H   0  0  0  0  0
    7.4676   -2.6607   -5.0383 H   0  0  0  0  0
    8.7372   -2.6526   -3.9037 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 29  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 22  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 15 21  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3287827

>  <PubChem CID>
90644567

>  <Formula>
C17H19FN2S2

>  <Molecular Weight>
334.471000

>  <IUPAC Name>
N'-[3-(cyclopentylsulfanylmethyl)-4-fluorophenyl]thiophene-2-carboximidamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(C1)SCC2=C(C=CC(=C2)N=C(C3=CC=CS3)N)F

>  <Isomeric SMILES>
C1CCC(C1)SCC2=C(C=CC(=C2)N=C(C3=CC=CS3)N)F

>  <InChI Std. ID>
InChI=1S/C17H19FN2S2/c18-15-8-7-13(20-17(19)16-6-3-9-21-16)10-12(15)11-22-14-4-1-2-5-14/h3,6-10,14H,1-2,4-5,11H2,(H2,19,20)

>  <InChI Key>
WCCVFAXBWWJDHU-UHFFFAOYSA-N

