Mrv0541 02231220532D          
 
  5  4  0  0  0  0            999 V2000
   13.0309   -9.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3156   -9.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7463   -9.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4578   -9.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6290   -8.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  3  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006853

> <DATABASE_NAME>
bmdb

> <SMILES>
O=CCC#C

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O/c1-2-3-4-5/h1,4H,3H2

> <INCHI_KEY>
OGQNOIVDVXRWRE-UHFFFAOYSA-N

> <FORMULA>
C4H4O

> <MOLECULAR_WEIGHT>
68.074

> <EXACT_MASS>
68.02621475

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
6.874759641886534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
but-3-ynal

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-0.04401221833333326

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.164981643887334

> <JCHEM_PKA_STRONGEST_BASIC>
-7.226502141657955

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
19.407799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-butynal

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0006853

> <GENERIC_NAME>
3-Butyn-1-al

$$$$