
 CHEMBL2111783

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.0823    0.1353   -0.3551 C   0  0  0  0  0
    1.4258   -0.1995    0.1127 N   0  0  0  0  0
    1.8658   -1.5141   -0.3941 C   0  0  0  0  0
    2.2660   -1.5361   -1.8879 C   0  0  0  0  0
    3.1934   -0.4884   -2.3237 N   0  0  0  0  0
    2.8099    0.8207   -1.7670 C   0  0  0  0  0
    2.4093    0.8252   -0.2724 C   0  0  0  0  0
    4.6420   -0.7642   -2.3199 C   0  0  0  0  0
    5.5363   -0.6463   -1.0719 C   0  0  0  0  0
    5.4531   -1.5885    0.0136 N   0  0  0  0  0
    5.7067   -1.1804    1.3138 C   0  0  0  0  0
    5.7108   -2.2831    2.1312 C   0  0  0  0  0
    5.4571   -3.3953    1.3057 C   0  0  0  0  0
    5.3048   -2.9476    0.0048 C   0  0  0  0  0
    4.8539   -3.9634   -1.3121 S   0  0  0  0  0
    5.3436   -3.2051   -2.8384 C   0  0  0  0  0
    5.0942   -1.8847   -3.2474 C   0  0  0  0  0
    5.3383   -1.5385   -4.6001 C   0  0  0  0  0
    5.8550   -2.4607   -5.4999 C   0  0  0  0  0
    6.1384   -3.7502   -5.0969 C   0  0  0  0  0
    5.8713   -4.1195   -3.7786 C   0  0  0  0  0
    6.0871   -2.0931   -6.7662 F   0  0  0  0  0
   -0.2426    1.0895    0.0749 H   0  0  0  0  0
   -0.6377   -0.6177   -0.0155 H   0  0  0  0  0
    0.0058    0.2113   -1.4442 H   0  0  0  0  0
    1.0846   -2.2640   -0.2167 H   0  0  0  0  0
    2.7135   -1.8348    0.2159 H   0  0  0  0  0
    2.6007   -2.5335   -2.1754 H   0  0  0  0  0
    1.3473   -1.3999   -2.4749 H   0  0  0  0  0
    3.5958    1.5679   -1.9327 H   0  0  0  0  0
    1.9546    1.1822   -2.3525 H   0  0  0  0  0
    3.3059    0.6737    0.3390 H   0  0  0  0  0
    2.0409    1.8219    0.0013 H   0  0  0  0  0
    5.0098    0.1211   -2.8664 H   0  0  0  0  0
    5.3884    0.3528   -0.6421 H   0  0  0  0  0
    6.5910   -0.6699   -1.3844 H   0  0  0  0  0
    5.8702   -0.1363    1.5487 H   0  0  0  0  0
    5.8738   -2.2838    3.2010 H   0  0  0  0  0
    5.3725   -4.4255    1.6284 H   0  0  0  0  0
    5.1328   -0.5339   -4.9634 H   0  0  0  0  0
    6.5384   -4.4666   -5.8066 H   0  0  0  0  0
    6.0575   -5.1545   -3.4916 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8 17  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2111783

>  <PubChem CID>
11023546

>  <Formula>
C17H20FN3S

>  <Molecular Weight>
317.426000

>  <IUPAC Name>
(6R)-8-fluoro-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCN(CC1)C2CN3C=CC=C3SC4=C2C=C(C=C4)F

>  <Isomeric SMILES>
CN1CCN(CC1)[C@H]2CN3C=CC=C3SC4=C2C=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C17H20FN3S/c1-19-7-9-20(10-8-19)15-12-21-6-2-3-17(21)22-16-5-4-13(18)11-14(15)16/h2-6,11,15H,7-10,12H2,1H3/t15-/m0/s1

>  <InChI Key>
FNXVFVIKVBLUPH-HNNXBMFYSA-N

