2724
  -OEChem-11111920243D

 28 28  0     1  0  0  0  0  0999 V2000
    6.1782    1.0943    0.4923 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7558   -0.9804   -0.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914   -1.7535   -0.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424   -0.2251    0.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897    1.7231   -0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1521   -0.1214    0.7661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899   -0.6213   -0.0344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2827   -0.0172   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7387    0.3755   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0204   -0.4965   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814    0.7358   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -1.2420    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    1.2286   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201   -0.7493    0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5890    0.4862    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596    0.5632    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924   -0.9940    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832    0.8856    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643    0.2424   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833    0.6713   -1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191    1.2649    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422   -2.3699   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062    1.3316   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -2.2045    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454    2.1900   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259   -1.3388    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0768   -1.0816    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0683    0.3119    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14656

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)OCC(O)COC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14)

> <INCHI_KEY>
SKPLBLUECSEIFO-UHFFFAOYSA-N

> <FORMULA>
C10H12ClNO4

> <MOLECULAR_WEIGHT>
245.66

> <EXACT_MASS>
245.0454856

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.79823319493986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-chlorophenoxy)-2-hydroxypropyl carbamate

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.2067621493333334

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.112877514042658

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.614846851339271

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3961562420711284

> <JCHEM_POLAR_SURFACE_AREA>
81.78

> <JCHEM_REFRACTIVITY>
57.409

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorphenesin carbamate

> <JCHEM_VEBER_RULE>
0

$$$$