Mrv0541 05041402042D          

  9  9  0  0  1  0            999 V2000
   -1.1908    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    3.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    1.3013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  1  1  6  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  6  9  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03736

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(CC1CC1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O/c1-6(5-8)4-7-2-3-7/h5-7H,2-4H2,1H3/t6-/m0/s1

> <INCHI_KEY>
NOQCSSAEKDLHCI-LURJTMIESA-N

> <FORMULA>
C7H12O

> <MOLECULAR_WEIGHT>
112.1696

> <EXACT_MASS>
112.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.648118590311313e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
13.130749276270375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-cyclopropyl-2-methylpropanal

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
1.5739906823333332

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.01555736701552

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0144971052232385

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
32.8681

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03736

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01002

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Cyclopropylmethylenepropanal

$$$$