54689025
  -OEChem-02232013253D

 61 63  0     1  0  0  0  0  0999 V2000
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M  END
> <DATABASE_ID>
DB08664

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@@H](C1=CC(NC(=O)CNC(=O)OC(C)(C)C)=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28N2O6/c1-5-17(21-22(29)18-11-6-7-12-19(18)32-23(21)30)15-9-8-10-16(13-15)27-20(28)14-26-24(31)33-25(2,3)4/h6-13,17,29H,5,14H2,1-4H3,(H,26,31)(H,27,28)/t17-/m0/s1

> <INCHI_KEY>
QUQQVMVIWCUYFV-KRWDZBQOSA-N

> <FORMULA>
C25H28N2O6

> <MOLECULAR_WEIGHT>
452.4996

> <EXACT_MASS>
452.194736638

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.2687408183344698e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
48.445131515249585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl N-[({3-[(1S)-1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}carbamoyl)methyl]carbamate

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.5410015159999997

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.121141893473286

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.485618095086583

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7356349674909035

> <JCHEM_POLAR_SURFACE_AREA>
113.96

> <JCHEM_REFRACTIVITY>
124.73930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-[({3-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl}carbamoyl)methyl]carbamate

> <JCHEM_VEBER_RULE>
0

$$$$