447466
  -OEChem-02282017383D

 11 10  0     0  0  0  0  0  0999 V2000
   -2.3537    0.2370    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   -0.3976    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    0.2099    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    0.3239   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913   -0.3731   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -1.4838    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526   -0.1152   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0524   -0.1143    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    1.3041   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090    1.4073   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553   -1.4754    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04381

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C(=O)\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+

> <INCHI_KEY>
MLUCVPSAIODCQM-NSCUHMNNSA-N

> <FORMULA>
C4H6O

> <MOLECULAR_WEIGHT>
70.0898

> <EXACT_MASS>
70.041864814

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.112930783087918e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
7.6305531877965045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enal

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.7609660349999998

> <ALOGPS_LOGS>
-0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.090822229263441

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
22.0395

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
1

$$$$