1031
  Mrv0541 02231215112D          

 12 12  0  0  0  0            999 V2000
    3.1433    0.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808   -0.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808    1.3180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    1.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  3  0  0  0  0
M  END
> <DATABASE_ID>
DB01031

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)OC1(CCCCC1)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)

> <INCHI_KEY>
GXRZIMHKGDIBEW-UHFFFAOYSA-N

> <FORMULA>
C9H13NO2

> <MOLECULAR_WEIGHT>
167.205

> <EXACT_MASS>
167.094628665

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.254880953625986e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
17.651747041286143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethynylcyclohexyl carbamate

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.5401250993333333

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.371112584590884

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
44.573499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01031

> <SECONDARY_ACCESSION_NUMBERS>
APRD00959

> <DRUG_GROUPS>
approved; illicit; withdrawn

> <GENERIC_NAME>
Ethinamate

> <SYNONYMS>
1-ethynylcyclohexanol carbamate; Aethinyl-cyclohexyl-carbamat; Ethinamate; Ethinamatum; Etinamato

> <INTERNATIONAL_BRANDS>
Valamin; Valmid

$$$$