11618368
  -OEChem-10051722423D

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M  END
> <DATABASE_ID>
DB12203

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C2N=C(NC(=O)N3CCC(C)(O)CC3)SC2=C(C=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)

> <INCHI_KEY>
XNBRWUQWSKXMPW-UHFFFAOYSA-N

> <FORMULA>
C19H26N4O4S

> <MOLECULAR_WEIGHT>
406.5

> <EXACT_MASS>
406.167476507

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.32695678675075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-N-[4-methoxy-7-(morpholin-4-yl)-1,3-benzothiazol-2-yl]-4-methylpiperidine-1-carboxamide

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.479747137666666

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.021248426843663

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.764351629497135

> <JCHEM_PKA_STRONGEST_BASIC>
0.12623393199521593

> <JCHEM_POLAR_SURFACE_AREA>
87.16000000000001

> <JCHEM_REFRACTIVITY>
108.26389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-N-[4-methoxy-7-(morpholin-4-yl)-1,3-benzothiazol-2-yl]-4-methylpiperidine-1-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$