Mrv1652309152017202D          

 10  9  0  0  0  0            999 V2000
10014.207710014.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.923910014.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10013.492110014.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.207710013.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.638310014.3706    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10012.778410014.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10013.492110015.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10015.224710013.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10016.354710014.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10016.049710013.6569    0.0000 O   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
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00276

> <DATABASE_NAME>
YMDB

> <SMILES>
OC(=O)C(=C)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)

> <INCHI_KEY>
DTBNBXWJWCWCIK-UHFFFAOYSA-N

> <FORMULA>
C3H5O6P

> <MOLECULAR_WEIGHT>
168.042

> <EXACT_MASS>
167.982374404

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.570833644416727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(phosphonooxy)prop-2-enoic acid

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-0.6395755343333333

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.5517999477775644

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7594134980317975

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
30.131700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphoenolpyruvic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00276

> <GENERIC_NAME>
Phosphoenolpyruvic acid

> <SYNONYMS>
2-(phosphonooxy)-2-propenoate; 2-(phosphonooxy)acrylate; 2-hydroxy-2-propenoate (dihydrogen phosphate) (ester); 2-hydroxy-2-propenoate phosphate (ester); 2-hydroxy-Acrylic acid dihydrogen phosphate; 2-phosphonooxyprop-2-enoate; 2-phosphonooxyprop-2-enoic acid; O-phosphono-enol-pyruvate; P-enol-pyruvate; PEP; pep, phosphoenolpyruvic acid; Phosphoenolpyruvate; phosphoenolpyruvate(1-); Phosphoenolpyruvic acid

$$$$