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CIE : Summary
Code
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CIE
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One-letter code
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X
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Molecule name
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2-[[[[(4-CHLORO-6-METHOXY-2-PYRIMIDINYL)AMINO]CARBONYL]AMINO]SULFONYL]BENZOIC ACID ETHYL ESTER
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Synonyms
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CHLORIMURON ETHYL
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Systematic names
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Formula
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C15 H15 Cl N4 O6 S
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Formal charge
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0
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Molecular weight
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414.821 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(Nc1nc(OC)cc(Cl)n1)NS(=O)(=O)c2ccccc2C(=O)OCC |
SMILES
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CACTVS |
3.341 |
CCOC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(Cl)cc(OC)n2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)Cl)OC |
Canonical SMILES
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CACTVS |
3.341 |
CCOC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(Cl)cc(OC)n2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)Cl)OC |
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IUPAC InChI | InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22) |
IUPAC InChI key | NSWAMPCUPHPTTC-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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42 (27 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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2002-11-01
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Last modified at
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2021-03-01
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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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