Mrv0541 02231216302D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    1.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02856

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-3-7-4(6)5-2/h3H2,1-2H3,(H,5,6)

> <INCHI_KEY>
SURZCVYFPAXNGN-UHFFFAOYSA-N

> <FORMULA>
C4H9NO2

> <MOLECULAR_WEIGHT>
103.1198

> <EXACT_MASS>
103.063328537

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.068989705728636e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
10.770382181235435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl N-methylcarbamate

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.16948682833333342

> <ALOGPS_LOGS>
0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.216883596527131

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
25.734800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02856

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01337

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethyl N-methylcarbamate

> <SYNONYMS>
Ethyl methylcarbamate; Ethyl N-methylcarbamate; Ethyl-N-methylcarbamate; N-Methyl urethan; N-Methylurethan; N-Methylurethane

$$$$