449190
  -OEChem-10051719393D

 38 39  0     1  0  0  0  0  0999 V2000
    3.3888   -0.2163    0.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691    0.3169    0.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407   -0.4002   -1.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   -2.3618    0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    1.3306   -1.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2345    0.5869    0.7098 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3302    1.7911   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400   -0.2028    0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    0.9943    2.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907    0.4196    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637    0.1856   -0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863   -1.5477    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739   -0.3023    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967   -2.2696    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -1.6469    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694    1.4410   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4781    1.5395   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736    2.7096   -1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625   -2.3675   -1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865    2.1171   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146    2.6541    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    0.1149    2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003    1.4713    2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    1.6878    2.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016    1.8361   -2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306    1.4648    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242   -2.0684    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530   -3.3172   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964    1.3369   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817    2.3460    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641    0.6059   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9508    1.6388    0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4448    2.6078   -2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9624    2.7581   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293    3.6570   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770   -1.3485   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023   -2.9240   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -2.8653   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01647

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCOC1=CC(=CC=C1OC)[C@]1(C)CNC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO4/c1-4-7-18-12-8-10(5-6-11(12)17-3)14(2)9-15-13(16)19-14/h5-6,8H,4,7,9H2,1-3H3,(H,15,16)/t14-/m0/s1

> <INCHI_KEY>
PCCPERGCFKIYIS-AWEZNQCLSA-N

> <FORMULA>
C14H19NO4

> <MOLECULAR_WEIGHT>
265.305

> <EXACT_MASS>
265.131408101

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8796169163495505e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
28.419338787860738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-5-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
2.2699586043333335

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.725929151797628

> <JCHEM_PKA_STRONGEST_BASIC>
-4.60124237359361

> <JCHEM_POLAR_SURFACE_AREA>
56.790000000000006

> <JCHEM_REFRACTIVITY>
70.1372

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$