
 L-888607

 40 43  0  0  0  0  0  0  0  0999 V2000
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   -1.8509    3.2806   -1.2735 C   0  0  0  0  0
   -1.0124    2.1073   -1.1238 N   0  0  0  0  0
    0.2793    1.8251   -1.4238 C   0  0  0  0  0
    0.4668    0.4768   -1.0635 C   0  0  0  0  0
    1.7382   -0.1015   -1.2813 C   0  0  0  0  0
    2.7632    0.6725   -1.8372 C   0  0  0  0  0
    2.5367    2.0007   -2.1728 C   0  0  0  0  0
    1.2987    2.6095   -1.9758 C   0  0  0  0  0
    3.5356    2.7185   -2.7047 F   0  0  0  0  0
   -0.7813   -0.0055   -0.5408 C   0  0  0  0  0
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   -3.0813    1.3747   -0.2700 C   0  0  0  0  0
   -3.2891    1.5590    1.2339 C   0  0  0  0  0
   -4.7270    1.8617    1.5505 C   0  0  0  0  0
   -5.7088    1.5186    0.9156 O   0  0  0  0  0
   -4.8590    2.5789    2.6839 O   0  0  0  0  0
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    1.9216   -1.1403   -1.0221 H   0  0  0  0  0
    3.7443    0.2391   -2.0127 H   0  0  0  0  0
    1.1463    3.6477   -2.2466 H   0  0  0  0  0
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   -1.2945   -1.9109   -2.8721 H   0  0  0  0  0
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M  END

>  <Chemical Name>
L-888607

>  <PubChem CID>
44403763

>  <Formula>
C19H15ClFNO2S

>  <Molecular Weight>
375.842000

>  <IUPAC Name>
2-[(3S)-4-(4-chlorophenyl)sulfanyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN2C3=C(C=CC(=C3)F)C(=C2C1CC(=O)O)SC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
C1CN2C3=C(C=CC(=C3)F)C(=C2[C@@H]1CC(=O)O)SC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C19H15ClFNO2S/c20-12-1-4-14(5-2-12)25-19-15-6-3-13(21)10-16(15)22-8-7-11(18(19)22)9-17(23)24/h1-6,10-11H,7-9H2,(H,23,24)/t11-/m0/s1

>  <InChI Key>
GSBAVONRPNJJOH-NSHDSACASA-N

