U04
  Mrv0541 02241214142D          

 34 36  0  0  0  0            999 V2000
    2.1590    1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590    2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    2.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169    2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169    1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735    1.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    1.0755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4445    0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445   -1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156    1.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134   -1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423   -1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2712   -1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9857   -1.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837   -0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8587   -2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   -1.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278   -0.9870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    2.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735    2.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735    0.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -0.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423   -2.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568   -0.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502    0.7835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2 28  2  0  0  0  0
  2 29  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  1  0  0  0
 10 34  1  1  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 19 31  2  0  0  0  0
 20 27  1  0  0  0  0
 21 27  1  0  0  0  0
 21 32  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08664

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CC)(C1=CC=CC(NC(=O)CNC(=O)OC(C)(C)C)=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>
InChIKey=QUQQVMVIWCUYFV-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.24216690238099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
452.194736638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H28N2O6

> <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_MASS>
452.4996

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.121141928721286

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.2592402409910495

> <JCHEM_PKA_STRONGEST_BASIC>
-6.622008288109357

> <JCHEM_POLAR_SURFACE_AREA>
113.96

> <JCHEM_REFRACTIVITY>
124.73929999999999

> <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

> <DRUGBANK_ID>
DB08664

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
({3-[1-(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)-PROPYL]-PHENYLCARBAMOYL}-METHYL)-CARBAMIC ACID TERT-BUTYL ESTER

$$$$