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NBO : Summary
Code
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NBO
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One-letter code
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X
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Molecule name
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nabumetone
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Synonyms
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4-(6-methoxynaphthalen-2-yl)butan-2-one
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Systematic names
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Formula
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C15 H16 O2
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Formal charge
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0
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Molecular weight
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228.286 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(C)CCc1ccc2c(c1)ccc(OC)c2 |
SMILES
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CACTVS |
3.370 |
COc1ccc2cc(CCC(C)=O)ccc2c1 |
SMILES
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OpenEye OEToolkits |
1.7.2 |
CC(=O)CCc1ccc2cc(ccc2c1)OC |
Canonical SMILES
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CACTVS |
3.370 |
COc1ccc2cc(CCC(C)=O)ccc2c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
CC(=O)CCc1ccc2cc(ccc2c1)OC |
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IUPAC InChI | InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3 |
IUPAC InChI key | BLXXJMDCKKHMKV-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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33 (17 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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2011-08-11
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Last modified at
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2020-06-17
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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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