
 Setoperone

 52 55  0  0  0  0  0  0  0  0999 V2000
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    7.9883   -2.6343    1.0022 C   0  0  0  0  0
    8.0982   -3.3105   -0.6789 S   0  0  0  0  0
    6.3981   -3.0645   -0.9692 C   0  0  0  0  0
    5.7797   -3.5550   -1.9829 N   0  0  0  0  0
    2.2936   -2.1560   -1.2145 C   0  0  0  0  0
    1.4942   -2.6479    0.0107 C   0  0  0  0  0
    1.4395   -4.1138    0.2499 N   0  0  0  0  0
    0.8991   -4.8215   -0.9210 C   0  0  0  0  0
    0.5868   -6.3017   -0.6662 C   0  0  0  0  0
   -0.2866   -6.5266    0.5734 C   0  0  0  0  0
    0.3599   -5.8081    1.7552 C   0  0  0  0  0
    0.6169   -4.3336    1.4539 C   0  0  0  0  0
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   -6.1769   -8.4039    2.8276 F   0  0  0  0  0
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    4.3620   -3.6908   -4.1804 H   0  0  0  0  0
    6.3042   -1.6121    1.9313 H   0  0  0  0  0
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    7.8224   -3.4640    1.6965 H   0  0  0  0  0
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    1.3128   -6.2986    1.9958 H   0  0  0  0  0
   -0.3475   -3.8162    1.3711 H   0  0  0  0  0
    1.1347   -3.9031    2.3206 H   0  0  0  0  0
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  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
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  3  4  1  0  0  0
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  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
Setoperone

>  <PubChem CID>
68604

>  <Formula>
C21H24FN3O2S

>  <Molecular Weight>
401.500000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C(=O)N2CCSC2=N1)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
CC1=C(C(=O)N2CCSC2=N1)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C21H24FN3O2S/c1-14-18(20(27)25-12-13-28-21(25)23-14)8-11-24-9-6-16(7-10-24)19(26)15-2-4-17(22)5-3-15/h2-5,16H,6-13H2,1H3

>  <InChI Key>
RBGAHDDQSRBDOG-UHFFFAOYSA-N

