Atom Biology General Molecule Reaction Tools Trial Virus

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Trapezoidal Approximation PK AUC in SAS
How to perform Trapezoidal Approximation PK AUC in SAS? Example 1: Trapezoidal Approximation PK AUC in SAS presented in "Using Trapezoidal Rule for the Area Under a Curve Calculation" by Shi-Tao Yeh. The trapezoidal rule is a numerical integration method to be used to approximate the integral or the... 2022-10-01, 1747🔥, 1💬

💬 2022-02-02 RP: Need to understand

Molecule FYI-1000049
Molecule Summary: ID: FYI-1000049 SMILES: Received at FYIcenter.com on: 2020-05-18 2020-05-18, 1742🔥, 0💬

"babel -o fpt ..." Command - Similarity Search
How to use "babel -o fpt ..." command to do similarity search? You can use the "fpt" output file format with the "babel" command to do similarity search using the following syntax: babel input_section -o fpt When you run the above commands, Open Babel will perform the following: Take the first molec... 2020-12-15, 1726🔥, 0💬

Molecule FYI-1002946
Molecule Summary: ID: FYI-1002946 Names: InChIKey: PUBWMPLHDOYKPG-UHFFFAOYSA-N SMILES: CCCCCCCCCCCCCC(=O)NC2CCCN(C(C) =O)O[Fe]1ON(C(C)=O)CCCC(C(=O)O )NC(=O)C(C)NC(=O)C(CCCN(C(C)=O )O1)NC2=OReceived at FYIcenter.com on: 2023-04-29 2023-05-31, 1720🔥, 0💬

Molecule FYI-1003453
Molecule Summary: ID: FYI-1003453 Names: InChIKey: NKPHEWJJTGPRSL-OCCSQVGLSA-N SMILES: CCC(=O)c3ccc(F)c([C@@H]1C[C@@H ]1NC(=O)Nc2ccc(C#N)cn2)c3OReceived at FYIcenter.com on: 2023-06-20 2023-07-08, 1717🔥, 0💬

Molecule FYI-1003183
Molecule Summary: ID: FYI-1003183 Names: InChIKey: DMOWMLJBAQLHFV-UHFFFAOYSA-N SMILES: O=C(C1CC2CCC(C1)O2)S36(=O)COC5 C(C3)C4=C(OCO4)C5C6Received at FYIcenter.com on: 2023-05-19 2023-06-12, 1712🔥, 0💬

Molecule FYI-1004928
Molecule Summary: ID: FYI-1004928 Names: InChIKey: RKVAFXCYOQTGHV-HMIIVJTLSA-L SMILES: Cc8cc(C)nc(NS(=O)(=O)c7ccc([N+ ]2=Cc1cc(I)cc(I)c1O[Zn]24([OH2 +])([OH2+])Oc3c(I)cc(I)cc3C=[N +]4c6ccc(S(=O)(=O)Nc5nc(C)cc(C )n5)cc6)cc7)n8Received at FYIcenter.com on: 2023-10-01 2023-10-11, 1694🔥, 0💬

Molecule FYI-1000039
Molecule Summary: ID: FYI-1000039 SMILES: Received at FYIcenter.com on: 2020-04-21 2020-04-21, 1637🔥, 0💬

Molecule FYI-1000048
Molecule Summary: ID: FYI-1000048 SMILES: Received at FYIcenter.com on: 2020-05-18 2020-05-18, 1634🔥, 0💬

Reaction FYI-1006692
Reaction Summary: ID: FYI-1006692 Formula: SMILES: Cl.[Na]O>>[Na]Cl.O Received at FYIcenter.com on: 2024-01-11 2024-01-24, 1633🔥, 0💬

Rotamers Example
What are examples of Rotamers? The picture below gives an example of Rotamers: Stereoisomers &gt; Diastereomers &gt; Conformational &gt; Rotamers   ⇒ Molecule Presentation and Identification ⇐ Enantiomers Isomer Example ⇑ Introduction to Molecules ⇑⇑ Molecule FAQ 2020-07-07, 1603🔥, 0💬

Custom Wedge/Hash with SVG output
How to create a molecule structure with custom wedge/hash bonds? I don't like the default presentation of wedge/hash bonds. As shown in the previous tutorial, Open Babel has its own algorithm to detect stereo centers and decide which bond to presented as a wedge or hash bond. The resulting wedge/has... 2021-12-02, 1599🔥, 0💬

Constitutional Isomer Example
What are examples of Constitutional Isomers? The picture below gives an example of Constitutional Isomers: Constitutional or Structure Isomers The molecule on the left is N-Butane, also known as Normal Butane, which is a flammable, colorless, mostly nontoxic gas with a natural gas odor. The molecule... 2020-08-03, 1598🔥, 1💬

chem.nlm.nih.gov ChemIDplus Database
What is chem.nlm.nih.gov ChemIDplus Database? chem.nlm.nih.gov ChemIDplus Database contains over 108,000 molecules. ChemIDplus is created from more than 100 sources. The core sources of substance records correspond to those substances that are cited in one or more of the National Library of Medicine... 2020-04-17, 1571🔥, 0💬

Molecule FYI-1006479
Molecule Summary: ID: FYI-1006479 Names: InChIKey: VWYIWOYBERNXLX-MDZDMXLPSA-N SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC1C O1Received at FYIcenter.com on: 2023-12-27 2023-12-31, 1566🔥, 0💬

Molecule FYI-1000172
Molecule Summary: ID: FYI-1000172 SMILES: COc1cc(/C=C/c2cc(/C=C/c3ccc(O) c(OC)c3)[nH]n2)ccc1OReceived at FYIcenter.com on: 2020-10-06 2020-10-10, 1554🔥, 0💬

Reaction FYI-1005060
Reaction Summary: ID: FYI-1005060 Formula: SMILES: Cl.[Na]O>>[Na]Cl.O Received at FYIcenter.com on: 2023-10-12 2023-10-12, 1541🔥, 0💬

Molecule FYI-1004714
Molecule Summary: ID: FYI-1004714 Names: InChIKey: JBYRKMGOSFMHRL-UHFFFAOYSA-M SMILES: F[Sn](c1ccccc1)(c2ccccc2)c3ccc cc3Received at FYIcenter.com on: 2023-09-22 2023-09-25, 1534🔥, 0💬

Molecule FYI-1005719
Molecule Summary: ID: FYI-1005719 Names: InChIKey: WPUIZWXOSDVQJU-UHFFFAOYNA-N SMILES: CC(=O)OCC(C1=CC=CC=C1)C(=O)OC2 CC3CCC(C2)N3CReceived at FYIcenter.com on: 2023-11-11 2023-11-18, 1530🔥, 0💬

Molecule FYI-1004128
Molecule Summary: ID: FYI-1004128 Names: InChIKey: LFAUHKWXBKLNBR-UHFFFAOYSA-N SMILES: Cc3cc(C(=O)N2CCC(N1CCCCC1=O)CC 2)cnc3NC(=O)CCC(=O)OReceived at FYIcenter.com on: 2023-08-15 2023-08-25, 1523🔥, 0💬

Show InChI and InChIKey on JSME
How to display the InChI string and InChIKey of the molecule in JSME editor? JSME does not offer any API methods to export the InChI string and InChIKey of the molecule in the editor. But you can display them on the editor UI. 1. Follow the previous tutorial to install JSME on your Web server. 2. Ru... 2020-05-18, 1518🔥, 0💬

R/S (Right/Left) Hand Stereo Centers
Right/Left Hand Stereo Centers? In chemstry study, a stereo center a labeled as R (Rectus, Right in Latin) Hand or S (Sinister, Left in Latin) according to the following rules. 1. Assign precedence ranks to its 4 neighboring branches, as #1, #2, #3, and #4. Neighboring branch with #1 has the highest... 2021-12-02, 1513🔥, 0💬

Molecule FYI-1006423
Molecule Summary: ID: FYI-1006423 Names: InChIKey: VZPPTFKEWNQSCG-BHGWPJFGSA-N SMILES: COc3cc(/C=N/c1sc(C)c(C)c1C(=O) NCc2ccco2)cc(OC)c3OCReceived at FYIcenter.com on: 2023-12-15 2024-01-10, 1500🔥, 0💬

Molecule FYI-1000180
Molecule Summary: ID: FYI-1000180 SMILES: O=C1N[C@H](C)CNC2=C1SC(C=C3)=C 2C4=C3N=C(OC5=NC(Cl)=NC=C5COCC )C=C4Received at FYIcenter.com on: 2020-10-25 2020-11-11, 1489🔥, 0💬

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Atom Biology General Molecule Reaction Tools Trial Virus