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96C : Summary
Code
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96C
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One-letter code
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X
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Molecule name
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4-(4-ethoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
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Systematic names
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Formula
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C21 H24 N2 O4
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Formal charge
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0
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Molecular weight
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368.426 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
CCOc1ccc(cc1)c2cn(C)nc2c3cc(c(c(c3)OC)OC)OC |
SMILES
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CACTVS |
3.385 |
CCOc1ccc(cc1)c2cn(C)nc2c3cc(OC)c(OC)c(OC)c3 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCOc1ccc(cc1)c2cn(nc2c3cc(c(c(c3)OC)OC)OC)C |
Canonical SMILES
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CACTVS |
3.385 |
CCOc1ccc(cc1)c2cn(C)nc2c3cc(OC)c(OC)c(OC)c3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCOc1ccc(cc1)c2cn(nc2c3cc(c(c(c3)OC)OC)OC)C |
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IUPAC InChI | InChI=1S/C21H24N2O4/c1-6-27-16-9-7-14(8-10-16)17-13-23(2)22-20(17)15-11-18(24-3)21(26-5)19(12-15)25-4/h7-13H,6H2,1-5H3 |
IUPAC InChI key | YWYCRTNRTJCKHS-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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51 (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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2018-01-19
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Last modified at
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2019-01-18
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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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