
 Ziprasidone

 49 53  0  0  0  0  0  0  0  0999 V2000
    0.6662    1.2697   -0.0178 C   0  0  0  0  0
   -0.8751    1.1627    0.0643 C   0  0  0  0  0
   -1.3493    0.0552   -0.7887 N   0  0  0  0  0
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    0.8356   -1.0834   -0.4835 C   0  0  0  0  0
    1.4090    0.0291    0.3178 N   0  0  0  0  0
    1.3704   -0.2349    1.7663 C   0  0  0  0  0
    2.4194   -1.2723    2.2060 C   0  0  0  0  0
    2.4197   -1.4499    3.7115 C   0  0  0  0  0
    1.5142   -2.3204    4.3714 C   0  0  0  0  0
    1.5040   -2.4396    5.7656 C   0  0  0  0  0
    2.4039   -1.6736    6.4710 C   0  0  0  0  0
    3.3019   -0.8106    5.8497 C   0  0  0  0  0
    3.3251   -0.6853    4.4742 C   0  0  0  0  0
    4.1330   -0.1219    6.8920 C   0  0  0  0  0
    3.5741   -0.7132    8.1924 C   0  0  0  0  0
    3.9336   -0.4504    9.3256 O   0  0  0  0  0
    2.5706   -1.6119    7.8447 N   0  0  0  0  0
    0.3684   -3.2699    3.4891 Cl  0  0  0  0  0
   -2.6931    0.0150   -1.0719 C   0  0  0  0  0
   -3.5053   -0.9485   -0.6393 N   0  0  0  0  0
   -5.0336   -0.6767   -1.1880 S   0  0  0  0  0
   -4.6745    0.7392   -2.0845 C   0  0  0  0  0
   -5.5258    1.5395   -2.8666 C   0  0  0  0  0
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   -3.6292    2.9414   -3.4103 C   0  0  0  0  0
   -2.7920    2.1339   -2.6331 C   0  0  0  0  0
   -3.3130    1.0129   -1.9349 C   0  0  0  0  0
    0.9384    1.5500   -1.0444 H   0  0  0  0  0
    1.0116    2.0983    0.6125 H   0  0  0  0  0
   -1.3002    2.1226   -0.2472 H   0  0  0  0  0
   -1.1912    0.9964    1.1021 H   0  0  0  0  0
   -1.0236   -1.5489    0.5694 H   0  0  0  0  0
   -0.9971   -2.0085   -1.1424 H   0  0  0  0  0
    1.2986   -2.0387   -0.2155 H   0  0  0  0  0
    1.1238   -0.9094   -1.5292 H   0  0  0  0  0
    0.3692   -0.5303    2.0995 H   0  0  0  0  0
    1.6012    0.6985    2.2980 H   0  0  0  0  0
    3.4168   -0.9468    1.8806 H   0  0  0  0  0
    2.2645   -2.2432    1.7244 H   0  0  0  0  0
    0.8111   -3.1035    6.2688 H   0  0  0  0  0
    4.0241   -0.0042    3.9957 H   0  0  0  0  0
    3.9701    0.9587    6.8802 H   0  0  0  0  0
    5.1896   -0.3812    6.7945 H   0  0  0  0  0
    2.0455   -2.1324    8.5314 H   0  0  0  0  0
   -6.5800    1.2995   -2.9673 H   0  0  0  0  0
   -5.6225    3.2761   -4.1356 H   0  0  0  0  0
   -3.2141    3.7989   -3.9346 H   0  0  0  0  0
   -1.7311    2.3612   -2.5727 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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M  END

>  <Chemical Name>
Ziprasidone

>  <PubChem CID>
60854

>  <Formula>
C21H21ClN4OS

>  <Molecular Weight>
412.936000

>  <IUPAC Name>
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54

>  <Isomeric SMILES>
C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)

>  <InChI Key>
MVWVFYHBGMAFLY-UHFFFAOYSA-N

