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0SV : Summary
Code 
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0SV
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One-letter code 
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X
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Molecule name 
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1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(5-hydroxypentyl)urea
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Systematic names 
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Formula 
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C20 H30 N4 O2
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Formal charge 
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0
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Molecular weight 
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358.478 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(NCCCCCO)Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C |
SMILES
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CACTVS |
3.370 |
Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCCCO)C(C)(C)C |
SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCCCCO |
Canonical SMILES
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CACTVS |
3.370 |
Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCCCO)C(C)(C)C |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCCCCO |
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IUPAC InChI  | 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) |
IUPAC InChI key  | KYUWRMMQYZFHGQ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count 
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56 (26 without Hydrogen)
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Polymer type 
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Bound ligand
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Type description 
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NON-POLYMER
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Type code 
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HETAIN
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Is modified 
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No
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Standard parent 
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Not Assigned
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Defined at 
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2012-05-24
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Last modified at 
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2013-04-26
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Status 
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Released
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Obsoleted 
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Not Assigned
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