
 CHEMBL3287049

 74 79  0  0  0  0  0  0  0  0999 V2000
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    3.1314    0.2030   -1.4136 H   0  0  0  0  0
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    4.3664    2.7780    2.8374 H   0  0  0  0  0
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    5.8295    8.4159    2.4116 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3287049

>  <PubChem CID>
90643797

>  <Formula>
C31H33ClFN5O2S

>  <Molecular Weight>
594.146000

>  <IUPAC Name>
1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea

>  <XlogP>
7.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)CN1CCC2(CC1)CN(C3=C(C=CC(=C23)Cl)O)C4=CC=CC=C4NC(=O)NC5=NC6=C(S5)C=C(C=C6)F

>  <Isomeric SMILES>
CC(C)(C)CN1CCC2(CC1)CN(C3=C(C=CC(=C23)Cl)O)C4=CC=CC=C4NC(=O)NC5=NC6=C(S5)C=C(C=C6)F

>  <InChI Std. ID>
InChI=1S/C31H33ClFN5O2S/c1-30(2,3)17-37-14-12-31(13-15-37)18-38(27-24(39)11-9-20(32)26(27)31)23-7-5-4-6-21(23)34-28(40)36-29-35-22-10-8-19(33)16-25(22)41-29/h4-11,16,39H,12-15,17-18H2,1-3H3,(H2,34,35,36,40)

>  <InChI Key>
ACVSRSHOAKOROK-UHFFFAOYSA-N

