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Summary Geometry Related PDB entries

0SV

Summary

Name:	1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(5-hydroxypentyl)urea
Formula:	C20 H30 N4 O2
Formal charge:	0
Formula weight:	358.478 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-(5-hydroxypentyl)urea
OpenEye OEToolkits	1.7.6	1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-(5-oxidanylpentyl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCCCCCO)Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C
InChI	InChI	1.03	InChI=1S/C20H30N4O2/c1-15-8-10-16(11-9-15)24-18(14-17(23-24)20(2,3)4)22-19(26)21-12-6-5-7-13-25/h8-11,14,25H,5-7,12-13H2,1-4H3,(H2,21,22,26)
InChIKey	InChI	1.03	KYUWRMMQYZFHGQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCCCO)C(C)(C)C
SMILES	CACTVS	3.370	Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCCCO)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCCCCO
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCCCCO

222926

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