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Summary Geometry Related PDB entries

0SU

Summary

Name:	1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(2-hydroxyethyl)urea
Formula:	C17 H24 N4 O2
Formal charge:	0
Formula weight:	316.398 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(2-hydroxyethyl)urea
OpenEye OEToolkits	1.7.6	1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-(2-hydroxyethyl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCCO)Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C
InChI	InChI	1.03	InChI=1S/C17H24N4O2/c1-12-5-7-13(8-6-12)21-15(19-16(23)18-9-10-22)11-14(20-21)17(2,3)4/h5-8,11,22H,9-10H2,1-4H3,(H2,18,19,23)
InChIKey	InChI	1.03	QTPQATQIABNKIE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1ccc(cc1)n2nc(cc2NC(=O)NCCO)C(C)(C)C
SMILES	CACTVS	3.370	Cc1ccc(cc1)n2nc(cc2NC(=O)NCCO)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCO
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCO

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