68037237
  -OEChem-08071911463D

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M  END
> <DATABASE_ID>
DBMET02719

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YCQBLTPGQSYLHD-VHXPQNKSSA-N/SDF?record_type=3d

> <SMILES>
CC\C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25NO2/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(26)13-9-19)20-10-14-22(15-11-20)27-17-16-25/h3-15,26H,2,16-17,25H2,1H3/b24-23-

> <INCHI_KEY>
YCQBLTPGQSYLHD-VHXPQNKSSA-N

> <FORMULA>
C24H25NO2

> <MOLECULAR_WEIGHT>
359.4608

> <EXACT_MASS>
359.188529049

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.256058962144806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1Z)-1-[4-(2-aminoethoxy)phenyl]-2-phenylbut-1-en-1-yl]phenol

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
4.649480762240414

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.618213122211367

> <JCHEM_PKA_STRONGEST_BASIC>
9.013106283298727

> <JCHEM_POLAR_SURFACE_AREA>
55.480000000000004

> <JCHEM_REFRACTIVITY>
120.34240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-didesmethyltamoxifen

> <JCHEM_VEBER_RULE>
0

$$$$