
 cisapride

 61 63  0  0  0  0  0  0  0  0999 V2000
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    7.0259    1.8755   -2.8093 C   0  0  0  0  0
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    8.8289    2.5491   -4.2681 N   0  0  0  0  0
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    1.5437    4.9944    1.0075 H   0  0  0  0  0
    3.0956    3.5190    1.7217 H   0  0  0  0  0
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M  END

>  <Chemical Name>
cisapride

>  <PubChem CID>
6917698

>  <Formula>
C23H29ClFN3O4

>  <Molecular Weight>
465.950000

>  <IUPAC Name>
4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F

>  <Isomeric SMILES>
CO[C@H]1CN(CC[C@H]1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m1/s1

>  <InChI Key>
DCSUBABJRXZOMT-IRLDBZIGSA-N

