Mrv2104 11292304292D
12 11 0 0 0 0 999 V2000
-1.6204 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 -0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 -0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
3 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
8 12 2 0 0 0 0
M END
> <DATABASE_ID>
NP0332157
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCOC(=O)C\C(=C\C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H12O4/c1-3-6(8(10)11)5-7(9)12-4-2/h3H,4-5H2,1-2H3,(H,10,11)/b6-3-
> <INCHI_KEY>
FNRBARGUUPAXGA-UTCJRWHESA-N
> <FORMULA>
C8H12O4
> <MOLECULAR_WEIGHT>
172.18
> <EXACT_MASS>
172.073558866
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
17.20310818809512
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2Z)-2-(2-ethoxy-2-oxoethyl)but-2-enoic acid
> <JCHEM_LOGP>
0.9421616873333334
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.235221400114686
> <JCHEM_PKA_STRONGEST_BASIC>
-7.087856420616154
> <JCHEM_POLAR_SURFACE_AREA>
63.6
> <JCHEM_REFRACTIVITY>
43.106100000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-(2-ethoxy-2-oxoethyl)but-2-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$