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MIL : Summary
Code
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MIL
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One-letter code
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X
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Molecule name
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MILRINONE
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Systematic names
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Formula
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C12 H9 N3 O
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Formal charge
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0
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Molecular weight
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211.219 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
N#CC1=CC(=C(NC1=O)C)c2ccncc2 |
SMILES
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CACTVS |
3.341 |
CC1=C(C=C(C#N)C(=O)N1)c2ccncc2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1=C(C=C(C(=O)N1)C#N)c2ccncc2 |
Canonical SMILES
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CACTVS |
3.341 |
CC1=C(C=C(C#N)C(=O)N1)c2ccncc2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1=C(C=C(C(=O)N1)C#N)c2ccncc2 |
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IUPAC InChI | InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) |
IUPAC InChI key | PZRHRDRVRGEVNW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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25 (16 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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1999-07-08
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Last modified at
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2011-06-04
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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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