4107
  -OEChem-12141812463D

 32 32  0     1  0  0  0  0  0999 V2000
    0.8874   -0.1709   -0.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689   -0.9312   -1.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8435   -0.3665    0.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -1.9851   -0.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2135    1.4180    0.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0376   -0.7256    0.4841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -0.2816   -0.3344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2561    0.6260   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284    0.5128    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    0.2598   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138   -0.6447   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    1.6358   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586   -0.1848    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    2.0956    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965    1.1854    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0425    0.2176    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874   -2.6604    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046   -1.0736    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361    1.1699    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945    1.3380   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    1.2415   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5926    1.0402    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986    2.3797   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539   -1.4213   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -0.8881    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7777    3.1625    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5661    1.5434    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104   -2.2588    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837   -2.5815    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2661   -3.7179    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463   -1.7088    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9948   -0.4685    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00423

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OCC(O)COC(N)=O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)

> <INCHI_KEY>
GNXFOGHNGIVQEH-UHFFFAOYSA-N

> <FORMULA>
C11H15NO5

> <MOLECULAR_WEIGHT>
241.2405

> <EXACT_MASS>
241.095022595

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.275224898024682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.4450462073333332

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.81327126592846

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.595917919817158

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3962357043964646

> <JCHEM_POLAR_SURFACE_AREA>
91.01

> <JCHEM_REFRACTIVITY>
59.067400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methocarbamol (inn)

> <JCHEM_VEBER_RULE>
0

$$$$