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Summary Geometry Related PDB entries

Z7G

Summary

Name:	{3,5-dichloro-4-[4-methoxy-3-(propan-2-yl)phenoxy]phenyl}methanol
Formula:	C17 H18 Cl2 O3
Formal charge:	0
Formula weight:	341.229 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{3,5-dichloro-4-[4-methoxy-3-(propan-2-yl)phenoxy]phenyl}methanol
OpenEye OEToolkits	2.0.7	[3,5-bis(chloranyl)-4-(4-methoxy-3-propan-2-yl-phenoxy)phenyl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(c(Cl)cc(cc1Cl)CO)Oc2ccc(c(c2)C(C)C)OC
InChI	InChI	1.03	InChI=1S/C17H18Cl2O3/c1-10(2)13-8-12(4-5-16(13)21-3)22-17-14(18)6-11(9-20)7-15(17)19/h4-8,10,20H,9H2,1-3H3
InChIKey	InChI	1.03	YJBUGSRJCVSLKC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(Oc2c(Cl)cc(CO)cc2Cl)cc1C(C)C
SMILES	CACTVS	3.385	COc1ccc(Oc2c(Cl)cc(CO)cc2Cl)cc1C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)c1cc(ccc1OC)Oc2c(cc(cc2Cl)CO)Cl
SMILES	OpenEye OEToolkits	2.0.7	CC(C)c1cc(ccc1OC)Oc2c(cc(cc2Cl)CO)Cl

222415

数据于2024-07-10公开中

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