
 ritanserin

 59 63  0  0  0  0  0  0  0  0999 V2000
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    3.4561   -0.8030    1.6790 C   0  0  0  0  0
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    4.7936   -0.5711    1.9172 N   0  0  0  0  0
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    1.1379   -2.7690   -0.0109 C   0  0  0  0  0
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   -0.6435   -4.4367   -0.1284 C   0  0  0  0  0
    2.3087   -1.7596    3.2240 H   0  0  0  0  0
    1.7068   -0.1399    2.7751 H   0  0  0  0  0
    3.1522   -0.2985    3.7562 H   0  0  0  0  0
    6.0012   -0.8933   -2.3801 H   0  0  0  0  0
    8.3308   -0.3529   -1.3350 H   0  0  0  0  0
    1.2436   -0.7239   -0.7828 H   0  0  0  0  0
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    1.4038   -3.2539    0.9383 H   0  0  0  0  0
    1.7684   -3.2326   -0.7775 H   0  0  0  0  0
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    0.9526   -5.4054   -1.2445 H   0  0  0  0  0
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   -0.2781   -4.8206    0.8323 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
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 34 59  1  0  0  0
M  END

>  <Chemical Name>
ritanserin

>  <PubChem CID>
5074

>  <Formula>
C27H25F2N3OS

>  <Molecular Weight>
477.574000

>  <IUPAC Name>
6-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)CC3

>  <Isomeric SMILES>
CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)CC3

>  <InChI Std. ID>
InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3

>  <InChI Key>
JUQLTPCYUFPYKE-UHFFFAOYSA-N

