
 CHEMBL3819556

 43 44  0  0  0  0  0  0  0  0999 V2000
    1.9406    1.5160   -1.1820 C   0  0  0  0  0
    0.8626    0.9163   -2.0845 C   0  0  0  0  0
    0.1729   -0.1760   -1.3834 N   0  0  0  0  0
    1.0920   -1.3238   -1.1745 C   0  0  0  0  0
    2.4554   -0.9083   -0.6608 C   0  0  0  0  0
    3.3393   -1.8895   -0.1834 C   0  0  0  0  0
    4.5829   -1.5242    0.3397 C   0  0  0  0  0
    4.9533   -0.1786    0.3916 C   0  0  0  0  0
    4.0879    0.8053   -0.0906 C   0  0  0  0  0
    2.8434    0.4485   -0.6323 C   0  0  0  0  0
   -1.0444   -0.5586   -2.1360 C   0  0  0  0  0
   -1.8788   -1.6492   -1.4460 C   0  0  0  0  0
   -2.3105   -1.2496   -0.0304 C   0  0  0  0  0
   -3.3698   -2.5318    0.7313 S   0  0  0  0  0
   -2.0461   -3.7210    0.9797 C   0  0  0  0  0
   -1.2120   -3.6259    2.1010 C   0  0  0  0  0
   -0.1782   -4.5505    2.2841 C   0  0  0  0  0
    0.0236   -5.5707    1.3480 C   0  0  0  0  0
   -0.8114   -5.6693    0.2307 C   0  0  0  0  0
   -1.8469   -4.7486    0.0482 C   0  0  0  0  0
    1.0280   -6.4640    1.5241 F   0  0  0  0  0
    2.1120    0.0868    3.0055 Cl  0  0  0  0  0
    1.4977    2.0751   -0.3302 H   0  0  0  0  0
    2.5225    2.2262   -1.8094 H   0  0  0  0  0
    0.1601    1.7326   -2.3642 H   0  0  0  0  0
    1.3283    0.5255   -3.0197 H   0  0  0  0  0
    1.2276   -1.9187   -2.1052 H   0  0  0  0  0
    0.6434   -1.9772   -0.3960 H   0  0  0  0  0
    3.0558   -2.9345   -0.2027 H   0  0  0  0  0
    5.2565   -2.2843    0.7128 H   0  0  0  0  0
    5.9155    0.1016    0.8013 H   0  0  0  0  0
    4.3901    1.8450   -0.0571 H   0  0  0  0  0
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   -1.6998    0.3341   -2.2477 H   0  0  0  0  0
   -1.2944   -2.5883   -1.4196 H   0  0  0  0  0
   -2.7845   -1.8401   -2.0613 H   0  0  0  0  0
   -2.9040   -0.3120   -0.0765 H   0  0  0  0  0
   -1.4399   -1.0455    0.6286 H   0  0  0  0  0
   -1.3626   -2.8369    2.8267 H   0  0  0  0  0
    0.4665   -4.4752    3.1501 H   0  0  0  0  0
   -0.6564   -6.4577   -0.4947 H   0  0  0  0  0
   -2.4893   -4.8280   -0.8198 H   0  0  0  0  0
    1.3320    0.6687    2.0337 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  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 11  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 11 12  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3819556

>  <PubChem CID>
127052759

>  <Formula>
C18H21ClFNS

>  <Molecular Weight>
337.881000

>  <IUPAC Name>
2-[3-(4-fluorophenyl)sulfanylpropyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CC2=CC=CC=C21)CCCSC3=CC=C(C=C3)F.Cl

>  <Isomeric SMILES>
C1CN(CC2=CC=CC=C21)CCCSC3=CC=C(C=C3)F.Cl

>  <InChI Std. ID>
InChI=1S/C18H20FNS.ClH/c19-17-6-8-18(9-7-17)21-13-3-11-20-12-10-15-4-1-2-5-16(15)14-20;/h1-2,4-9H,3,10-14H2;1H

>  <InChI Key>
FNLVWLRQYHPJGL-UHFFFAOYSA-N

