Mrv1909 11121901242D          

 16 16  0  0  0  0            999 V2000
   -1.4236   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380   -1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527   -0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095    0.4141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    0.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670   -1.2356    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8527    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530   -0.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670    0.4196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  7  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
  9 11  1  0  0  0  0
  5  6  2  0  0  0  0
 10 12  1  0  0  0  0
  6  1  1  0  0  0  0
  3 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14656

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB14656

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001343

> <DRUG_GROUPS>
approved; vet_approved; withdrawn

> <GENERIC_NAME>
Chlorphenesin carbamate

> <SYNONYMS>
1,2-propanediol-3-(p-chlorophenoxy)-1-carbamate; 3-(4-chlorophenoxy)-1,2-propanediol-1-carbamate; 3-(p-chlorophenoxy)-1,2-propanediol 1-carbamate; 3-(p-chlorophenoxy)-2-hydroxypropyl carbamate; carbamic acid 3-(p-chlorophenoxy)-2-hydroxypropyl ester; Chlorphenesin carbamate

> <INTERNATIONAL_BRANDS>
Kolpicortin; Maolate; Rinlaxer

$$$$