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Molecular Similarity Search - Online comparison of query to library (max. ~1000 structures). Uses circular fingerprints (see references) and the Tanimoto coefficient.

http://www.cheminformatics.org/simsearch/index.html

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2006-03-24, 11🔥, 0💬

EPA: Substance Registry System
The Substance Registry System (SRS) provides information on substances and how they are represented in the Environmental Protection Agency (EPA) regulations and information systems. Using the search below, you can query for substances by common identifier 2006-03-24, ≈15🔥, 0💬

Hazardous Substances Data Bank (HSDB) Fact Sheet
HSDB? (Hazardous Substances Data Bank) is a comprehensive, scientifically reviewed, factual database containing records for over 4,900 toxic or potentially toxic chemicals. It contains extensive information in such areas as toxicity, environmental fate, 2006-03-24, ≈14🔥, 0💬

GENE-TOX Fact Sheet
GENE-TOX is a data bank created by the Environmental Protection Agency (EPA) with genetic toxicology test results on over 3,000 chemicals. In the field of genetic toxicology, selected mutagenicity assay systems and the source literature are reviewed by wo 2006-03-24, ≈14🔥, 0💬

ChemIDplus Advanced
ChemIDplus provides access to structure and nomenclature information for the identification of chemical substances cited in NLM databases. The database contains over 379,000 chemical records, of which over 257,000 include chemical structures. ChemIDplus L 2006-03-24, ≈13🔥, 0💬

NIST Chemical Kinetics Database
The NIST Chemical Kinetics Database includes essentially all reported kinetics results for thermal gas-phase chemical reactions. The database is designed to be searched for kinetics data based on the specific reactants involved, for reactions resulting in 2006-03-24, ≈13🔥, 0💬

Carbbank
The CCSD is a database containing complex carbohydrate structures and associated text. The information is mainly derived from scientific publications and submissions by authors. The database has a flat file format, i.e., one record contains a single struc 2006-03-24, ≈13🔥, 0💬

LMC Chemical Information Services at http://cactus.nci.nih.gov
A WWW browser to the new and enlarged collection of open NCI database compounds (>250,000 structures) with all kinds of nifty output features and links to other services for continued processing. See here for a partial list of new features. 2006-03-24, ≈12🔥, 0💬

Chemical Carcinogenesis Research Information System Fact Sheet
CCRIS (Chemical Carcinogenesis Research Information System) is a factual data bank sponsored by the National Cancer Institute. It contains evaluated data and information, derived from both short and long-term bioassays on over 8,900 chemicals. Studies rel 2006-03-24, ≈12🔥, 0💬

CSDSymmetry
CSDSymmetry is a relational database built using Microsoft Access. It contains information such as molecular point group, space group, Z, Z' and the symmetry of the occupied Wyckoff position for each of approximately 270 000 molecules of the CSD (up to No 2006-03-24, ≈12🔥, 0💬

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