Mrv0541 06181311422D          
 
 18 18  0  0  0  0            999 V2000
   14.6724  -12.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6792  -11.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9578  -12.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3869  -12.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9647  -11.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3939  -11.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2467  -12.4567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1015  -12.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9647  -10.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3972  -10.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5322  -12.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8161  -12.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6828   -9.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8210  -12.4533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5287  -13.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5272  -12.4670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8161  -13.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6724  -13.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 10 13  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01093

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)OCC(O)(COC(N)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O5/c12-9(14)17-6-11(16,7-18-10(13)15)8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H2,12,14)(H2,13,15)

> <INCHI_KEY>
VTXNIAJKDLEHGX-UHFFFAOYSA-N

> <FORMULA>
C11H14N2O5

> <MOLECULAR_WEIGHT>
254.2393

> <EXACT_MASS>
254.090271568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.1134416321435055e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
24.250489857416273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(carbamoyloxy)-2-hydroxy-2-phenylpropyl carbamate

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
0.024387561666666828

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.960410849682626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.508794079253692

> <JCHEM_PKA_STRONGEST_BASIC>
-3.887495520336055

> <JCHEM_POLAR_SURFACE_AREA>
124.87000000000002

> <JCHEM_REFRACTIVITY>
60.6747

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01093

> <NAME>
2-Hydroxyfelbamate

> <UNII>
735K2T4YFB

$$$$