56673660
  -OEChem-01242316363D

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M  END
> <DATABASE_ID>
DBMET03595

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCOC1=CC=C(CC2=CC(=CC=C2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClO7/c22-16-6-3-13(21-20(27)19(26)18(25)17(11-24)29-21)10-14(16)9-12-1-4-15(5-2-12)28-8-7-23/h1-6,10,17-21,23-27H,7-9,11H2/t17-,18-,19+,20-,21+/m1/s1

> <INCHI_KEY>
STMNAVDUFWBPSB-ADAARDCZSA-N

> <FORMULA>
C21H25ClO7

> <MOLECULAR_WEIGHT>
424.87

> <EXACT_MASS>
424.1288808

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.623236134691082e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
43.8624858619729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-2-(4-chloro-3-{[4-(2-hydroxyethoxy)phenyl]methyl}phenyl)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.063990336666667

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.448308172074082

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.56661514106253

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7541094853930783

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
106.47379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

$$$$