
 CHEMBL205594

 65 67  0  0  0  0  0  0  0  0999 V2000
   -0.1954    3.4620   -3.8314 C   0  0  0  0  0
    0.5845    4.4859   -3.0134 C   0  0  0  0  0
    2.0142    4.5672   -3.3605 N   0  0  0  0  0
    2.7210    3.3000   -3.1264 C   0  0  0  0  0
    4.2124    3.4030   -3.4666 C   0  0  0  0  0
    4.9130    4.5440   -2.7176 C   0  0  0  0  0
    4.1170    5.8357   -2.9509 C   0  0  0  0  0
    2.6354    5.6745   -2.6110 C   0  0  0  0  0
    5.0915    4.2013   -1.2262 C   0  0  0  0  0
    5.7752    5.2885   -0.5315 N   0  0  0  0  0
    7.0496    5.3060   -0.4405 C   0  0  0  0  0
    7.9495    4.3972   -0.8841 N   0  0  0  0  0
    7.5123    6.4204    0.2045 N   0  0  0  0  0
    8.8161    6.7586    0.5207 C   0  0  0  0  0
    9.8049    6.0850    0.2546 O   0  0  0  0  0
    8.9490    8.0388    1.2609 C   0  0  0  0  0
    9.8018    9.0638    0.8173 C   0  0  0  0  0
    9.8708   10.2321    1.5887 C   0  0  0  0  0
    9.1212   10.3925    2.7531 C   0  0  0  0  0
    8.2821    9.3705    3.1827 C   0  0  0  0  0
    8.1974    8.1929    2.4408 C   0  0  0  0  0
   10.6721   11.2361    1.2069 F   0  0  0  0  0
   10.6425    8.9666   -0.4335 C   0  0  0  0  0
   12.0586    8.4650   -0.1355 C   0  0  0  0  0
   12.8990    8.3942   -1.3917 C   0  0  0  0  0
   13.7164    9.4659   -1.7951 C   0  0  0  0  0
   14.4532    9.3700   -2.9802 C   0  0  0  0  0
   14.3961    8.2086   -3.7565 C   0  0  0  0  0
   13.5934    7.1462   -3.3532 C   0  0  0  0  0
   12.8434    7.2336   -2.1828 C   0  0  0  0  0
   13.5137    5.5787   -4.4066 Br  0  0  0  0  0
   13.7000   10.5788   -0.9963 O   0  0  0  0  0
   14.8632   11.3974   -1.0373 C   0  0  0  0  0
   -1.2683    3.5739   -3.6413 H   0  0  0  0  0
    0.0761    2.4364   -3.5625 H   0  0  0  0  0
   -0.0286    3.5990   -4.9045 H   0  0  0  0  0
    0.4523    4.2703   -1.9455 H   0  0  0  0  0
    0.1215    5.4630   -3.2020 H   0  0  0  0  0
    2.3059    2.5151   -3.7681 H   0  0  0  0  0
    2.5934    2.9675   -2.0891 H   0  0  0  0  0
    4.7058    2.4474   -3.2529 H   0  0  0  0  0
    4.3181    3.5710   -4.5470 H   0  0  0  0  0
    5.9116    4.6786   -3.1535 H   0  0  0  0  0
    4.5393    6.6662   -2.3739 H   0  0  0  0  0
    4.2092    6.1221   -4.0073 H   0  0  0  0  0
    2.5119    5.5326   -1.5300 H   0  0  0  0  0
    2.1313    6.6149   -2.8676 H   0  0  0  0  0
    5.6131    3.2442   -1.1138 H   0  0  0  0  0
    4.1228    4.0583   -0.7364 H   0  0  0  0  0
    7.6556    3.4347   -0.9516 H   0  0  0  0  0
    8.8957    4.5187   -0.5224 H   0  0  0  0  0
    6.7636    7.0539    0.4466 H   0  0  0  0  0
    9.2061   11.3166    3.3174 H   0  0  0  0  0
    7.7038    9.4865    4.0962 H   0  0  0  0  0
    7.5581    7.3881    2.7996 H   0  0  0  0  0
   10.6862    9.9547   -0.9118 H   0  0  0  0  0
   10.1483    8.3253   -1.1737 H   0  0  0  0  0
   12.0281    7.4718    0.3297 H   0  0  0  0  0
   12.5469    9.1054    0.6099 H   0  0  0  0  0
   15.0671   10.1917   -3.3347 H   0  0  0  0  0
   14.9740    8.1499   -4.6749 H   0  0  0  0  0
   12.2090    6.4035   -1.8768 H   0  0  0  0  0
   14.8110   12.0930   -0.1940 H   0  0  0  0  0
   14.8910   11.9909   -1.9563 H   0  0  0  0  0
   15.7769   10.8037   -0.9232 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  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8 46  1  0  0  0
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  9 10  1  0  0  0
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 26 27  1  0  0  0
 26 32  1  0  0  0
 27 28  2  0  0  0
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 33 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL205594

>  <PubChem CID>
44410176

>  <Formula>
C25H32BrFN4O2

>  <Molecular Weight>
519.459000

>  <IUPAC Name>
2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-[N'-[(1-ethylpiperidin-4-yl)methyl]carbamimidoyl]-3-fluorobenzamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN1CCC(CC1)CN=C(N)NC(=O)C2=C(C(=CC=C2)F)CCC3=C(C=CC(=C3)Br)OC

>  <Isomeric SMILES>
CCN1CCC(CC1)CN=C(N)NC(=O)C2=C(C(=CC=C2)F)CCC3=C(C=CC(=C3)Br)OC

>  <InChI Std. ID>
InChI=1S/C25H32BrFN4O2/c1-3-31-13-11-17(12-14-31)16-29-25(28)30-24(32)21-5-4-6-22(27)20(21)9-7-18-15-19(26)8-10-23(18)33-2/h4-6,8,10,15,17H,3,7,9,11-14,16H2,1-2H3,(H3,28,29,30,32)

>  <InChI Key>
AMXJMRXFZPRCQM-UHFFFAOYSA-N

