Mrv1572004191601112D          

  6  5  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    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
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004123

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+

> <INCHI_KEY>
IAQRGUVFOMOMEM-ONEGZZNKSA-N

> <FORMULA>
C4H8

> <MOLECULAR_WEIGHT>
56.108

> <EXACT_MASS>
56.062600258

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
7.572276811191131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.880078906

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
21.3228

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-2-butene

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Butene

> <CAS>
107-01-7

> <SYNONYMS>
2-Butene (Isomer Mixture); 2-Butene, (2E)-; 2-Butene, (E); 2-Butene-trans; Hydrocarbons, C4-unsatd.; Trans-2-butene

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