
 MLS000547068

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M  END

>  <Chemical Name>
MLS000547068

>  <PubChem CID>
9549749

>  <Formula>
C22H23ClN2O4S

>  <Molecular Weight>
446.946000

>  <IUPAC Name>
(Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl.C(=CC(=O)O)C(=O)O

>  <Isomeric SMILES>
C1CN(CCN1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl.C(=C\C(=O)O)\C(=O)O

>  <InChI Std. ID>
InChI=1S/C18H19ClN2S.C4H4O4/c19-14-5-6-18-15(12-14)16(21-9-7-20-8-10-21)11-13-3-1-2-4-17(13)22-18;5-3(6)1-2-4(7)8/h1-6,12,16,20H,7-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1-

>  <InChI Key>
CRIUKHLDPKZTLO-BTJKTKAUSA-N

