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To have your blog items show up on this page, use the semantic markup for InChI's and SMILES, using microformats or RDFa. For example, write <span class="chem:smiles">CCCOC<span> instead of just CCCOC, or <span class="chem:inchi">InChI=1/bla<span> instead of InChI=1/bla.

InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28

Posts

ATC Code: J05AE14Wikipedia: Simeprevir On November 22th 2013, the FDA approved simeprevir (Tradename: Olysio; Research Code(s): TMC-435; TMC435350), a Hepatitis C virus NS3/NS4A protease (HCV NS3/NS4A) inhibitor, for the treatment of chronic hepatitis...
international chemical identifier
InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3
PubChem: -1
[RDF]

Posts

With the profusion of chemical information on the web in the form of chemical names, images of structures, specific codes (InChI etc), its sometimes very useful to be able to seamlessly retrieve some extra information while browsing a page that contains such...
Unichem is a simple database and web service for the InChI-based linkage of chemical structures across various resources. It was initially developed under the EU-OPENSCREEN ESFRI as an approach to link screening data from the planned screening collection to...
Lately, I’ve been very interested in using my university’s Learning Management System (we use Moodle, others use Blackboard or something else) to administer quizzes to my students, but as an organic chemist, I’ve been hesitant to do so. Primarily...
Here at ChEMBL, we are often contacted by users who are interested in purchasing some of the compounds that we store in our databases. However, our compounds are curated directly from the literature and we do not have access to physical samples. To enable our...
Its a simple and increasingly common question: how can I enable users to search my website by chemical structure? Text search can be done relatively easily, but chemical exact structure and substructure search are considerably more complex. This article offers...
The mcule project was started in last June with very ambitious goals. Several months have passed and you could ask whats happening behind the scenes? And when can I finally start searching/screening/ordering etc. Well, a lot of things happened since last June.Laying...
Developing a molecule database is not a trivial task. There are several problems you have to deal with and they can be handled differently depending on the size, content and purpose of the database. Here I try to provide a list of the most common issues we...
We are pleased to announce that we have updated the ChEMBL RESTful Web Service API (application programming interface) with some more of the features that you the ChEMBL users requested. In particular, we have added support for the: Retrieval of results in...
sodium bisulfite
InChI=1S/Na.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+1;/p-1
PubChem: 23665763
[RDF]

Posts

The past is a foreign country: they do things differently there.-L. P. HartleyImagine a world without flash chromatography, HPLC, high resolution MS or high field NMR, though if you ask nice you may be able to get time on the department’s new 60 MHz NMR...
tetrodotoxin
InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1
PubChem: 11174599
[RDF]

Posts

Synthetic organic chemists, molecular modelers and X-ray crystallographers fire up your engines. A great target is available, discovered by the humble centipede of all things. Several times during my career as a neurologist, a new drug was ballyhoo’d...
metronidazole
InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
PubChem: 4173
[CML][RDF]

Posts

Is it just me, or do all chemists guess the structure of a medicine before they take it? After having a guess, I then Google it and look up the synthesis, where possible.I am currently using Ketoconazole for a skin condition (over-share, sorry). Immediately...
Is it just me, or do all chemists guess the structure of a medicine before they take it? After having a guess, I then Google it and look up the synthesis, where possible.I am currently using Ketoconazole for a skin condition (over-share, sorry). Immediately...
ketoconazole
InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
PubChem: 456201
[CML][RDF]

Posts

Is it just me, or do all chemists guess the structure of a medicine before they take it? After having a guess, I then Google it and look up the synthesis, where possible.I am currently using Ketoconazole for a skin condition (over-share, sorry). Immediately...
Is it just me, or do all chemists guess the structure of a medicine before they take it? After having a guess, I then Google it and look up the synthesis, where possible.I am currently using Ketoconazole for a skin condition (over-share, sorry). Immediately...
   ATC code R07AX02 Wikipedia Ivacaftor On January 31st, FDA approved Ivacaftor (previously known as VX-770, trade name Kalydeco) as a first-in-class oral drug for the treatment of a rare form of Cystic Fibrosis in patients aged 6 or older, caused...
ketoconazole
InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
PubChem: 456201
[CML][RDF]

Posts

Is it just me, or do all chemists guess the structure of a medicine before they take it? After having a guess, I then Google it and look up the synthesis, where possible.I am currently using Ketoconazole for a skin condition (over-share, sorry). Immediately...
Is it just me, or do all chemists guess the structure of a medicine before they take it? After having a guess, I then Google it and look up the synthesis, where possible.I am currently using Ketoconazole for a skin condition (over-share, sorry). Immediately...
   ATC code R07AX02 Wikipedia Ivacaftor On January 31st, FDA approved Ivacaftor (previously known as VX-770, trade name Kalydeco) as a first-in-class oral drug for the treatment of a rare form of Cystic Fibrosis in patients aged 6 or older, caused...
metronidazole
InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
PubChem: 4173
[CML][RDF]

Posts

Is it just me, or do all chemists guess the structure of a medicine before they take it? After having a guess, I then Google it and look up the synthesis, where possible.I am currently using Ketoconazole for a skin condition (over-share, sorry). Immediately...
Is it just me, or do all chemists guess the structure of a medicine before they take it? After having a guess, I then Google it and look up the synthesis, where possible.I am currently using Ketoconazole for a skin condition (over-share, sorry). Immediately...
vitamin b17
InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
PubChem: 5484354
[RDF]

Posts

Amygdalin the so-called safe and natural anticancer vitamin B17, is none of those things. It is not a vitamin in any sense of the word. It has no anticancer properties. It is poisonous.The compound, formula C20H27NO11, is a glycoside initially isolated from...
freon 11
InChI=1S/CCl3F/c2-1(3,4)5
PubChem: 6389
[RDF]

Posts

AKA the Good, the Bad, and the Ugly.Organometallics aside, the greatest advance since the days of Fieser and Fieser isn’t the development of new chemical transformations [1]. Rather, it’s the gradual replacement of hazardous or toxic reagents with...
AKA the Good, the Bad, and the Ugly.Organometallics aside, the greatest advance since the days of Fieser and Fieser isn’t the development of new chemical transformations [1]. Rather, it’s the gradual replacement of hazardous or toxic reagents with...