Mrv0541 06181311422D          
 
 18 18  0  0  0  0            999 V2000
   14.6709  -12.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6777  -12.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9562  -13.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3854  -13.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9631  -11.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3923  -11.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2452  -12.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999  -12.9177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9631  -10.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3957  -10.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5306  -13.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8146  -13.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6812  -10.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8194  -12.9074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5271  -14.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5258  -12.9211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8146  -14.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6836   -9.6060    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
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01092

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
PXBZEVLDFAKFLV-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>
-0.0031652184221789624

> <JCHEM_AVERAGE_POLARIZABILITY>
24.48298283402014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(carbamoyloxy)-2-(4-hydroxyphenyl)propyl carbamate

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.3760026220000001

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.070114434225895

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.498221053413399

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958508837746015

> <JCHEM_POLAR_SURFACE_AREA>
124.87000000000002

> <JCHEM_REFRACTIVITY>
61.56770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01092

> <NAME>
p-Hydroxyfelbamate

$$$$