Mrv1652309112205562D          

 14 14  0  0  1  0            999 V2000
    3.0960    5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    5.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    4.1888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    5.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    2.5388    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
    0.2382    0.8888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8888   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0309377

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)\C=C/C#CC#C[C@@H]1O[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O3/c1-9-10(14-9)7-5-3-4-6-8-11(12)13-2/h6,8-10H,1-2H3/b8-6-/t9-,10+/m1/s1

> <INCHI_KEY>
PCDNXYJKUQSRGB-VCNAMUQVSA-N

> <FORMULA>
C11H10O3

> <MOLECULAR_WEIGHT>
190.198

> <EXACT_MASS>
190.062994182

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.60384046706126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2Z)-7-[(2S,3R)-3-methyloxiran-2-yl]hept-2-en-4,6-diynoate

> <JCHEM_LOGP>
1.9136701643333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.989451729080322

> <JCHEM_PKA_STRONGEST_BASIC>
-4.292619755615399

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
53.50670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2Z)-7-[(2S,3R)-3-methyloxiran-2-yl]hept-2-en-4,6-diynoate

> <JCHEM_VEBER_RULE>
1

> <NP-MRD_ID>
NP0309377

> <GENERIC_NAME>
methyl (2z)-7-[(2s,3r)-3-methyloxiran-2-yl]hept-2-en-4,6-diynoate

$$$$