Chelist Moleculee

JRC CODE:	JRC-000221
cas:	82640-04-8
einecs:
smiles:	c1(c(c2ccc(O)cc2)sc2c1ccc(c2)O)C(c1ccc(OCCN2CCCCC2)cc1)=O.Cl
name:	Raloxifene Hydrochloride
MW:	510.044
formula:	C28H28ClNO4S
InChi:
InChiKey:
SMARTS:

Search by similarity

The algorithm applies nearest neighbor searching that finds molecules similar to the query object. The calculation applies the Tanimoto (or Jaccard) coefficient that is calculated by the following formula in the case of binary fingerprint (bit string) input: T(A,B) = N_A&B/(N_A+N_B-N_A&B) where N_A and N_B are the number of bits set in the bit strings of molecules A and B, respectively, N_A&B is the number of bits that are set in both.

Inventory List where this chemical is present

NICEATM ED (78): Reference chemicals used in NICEATM BG1Luc Estrogen Receptor Transactivation Assay validation study (Method Validation)
TOX21 LIST1 (8205): Tox21 Chemical Inventory for High-Throughput Screening (International Research Projects)
FP6 ReProTect (133): Test chemicals used for the development of in vitro tests within the FP6 project .ReProTect (EU Research Projects)