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Summary Geometry Related PDB entries

FBR

Summary

Name:	(9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one
Formula:	C17 H19 Br O2
Formal charge:	0
Formula weight:	335.236 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one
OpenEye OEToolkits	1.5.0	(9aS)-4-bromo-9a-butyl-7-hydroxy-2,9-dihydro-1H-fluoren-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C3C(Br)=C2c1c(cc(O)cc1)CC2(CCCC)CC3
SMILES_CANONICAL	CACTVS	3.341	CCCC[C@@]12CCC(=O)C(=C1c3ccc(O)cc3C2)Br
SMILES	CACTVS	3.341	CCCC[C]12CCC(=O)C(=C1c3ccc(O)cc3C2)Br
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCCC[C@@]12CCC(=O)C(=C1c3ccc(cc3C2)O)Br
SMILES	OpenEye OEToolkits	1.5.0	CCCCC12CCC(=O)C(=C1c3ccc(cc3C2)O)Br
InChI	InChI	1.03	InChI=1S/C17H19BrO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3/t17-/m0/s1
InChIKey	InChI	1.03	FTEBGBCQCYMDPH-KRWDZBQOSA-N

218196

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