Mrv1572004191601082D          

  3  2  0  0  0  0            999 V2000
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  3  0  0  0  0
  3  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004001

> <DATABASE_NAME>
chemdb

> <SMILES>
CC#C

> <INCHI_IDENTIFIER>
InChI=1S/C3H4/c1-3-2/h1H,2H3

> <INCHI_KEY>
MWWATHDPGQKSAR-UHFFFAOYSA-N

> <FORMULA>
C3H4

> <MOLECULAR_WEIGHT>
40.065

> <EXACT_MASS>
40.031300129

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
4.926061428838228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-1-yne

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.990277134

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
14.0668

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyne

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-Propyne

> <CAS>
74-99-7

> <SYNONYMS>
1-Propene, tetramer; Propyne; Tetrapropylene

$$$$