Mrv1652306031606082D
16 17 0 0 0 0 999 V2000
-0.8250 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 5.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 4.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 4.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 5.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 5.6645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 6.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1599 5.2520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
5 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
6 4 1 0 0 0 0
7 3 1 0 0 0 0
8 4 1 0 0 0 0
9 7 1 0 0 0 0
9 8 1 0 0 0 0
10 5 1 0 0 0 0
10 9 2 0 0 0 0
11 6 1 0 0 0 0
12 7 2 0 0 0 0
13 8 2 0 0 0 0
14 10 1 0 0 0 0
15 11 2 0 0 0 0
16 11 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341201
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1
> <INCHI_IDENTIFIER>
InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9-
> <INCHI_KEY>
DFFWZNDCNBOKDI-KTKRTIGZSA-N
> <FORMULA>
C11H12O5
> <MOLECULAR_WEIGHT>
224.212
> <EXACT_MASS>
224.068473486
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
21.59545663708338
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylic acid
> <ALOGPS_LOGP>
0.27
> <JCHEM_LOGP>
0.4006592903333337
> <ALOGPS_LOGS>
-1.17
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.17084059501499
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.161108738311754
> <JCHEM_PKA_STRONGEST_BASIC>
-7.864697445320147
> <JCHEM_POLAR_SURFACE_AREA>
91.67
> <JCHEM_REFRACTIVITY>
54.54860000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.52e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
trinexapac
> <JCHEM_VEBER_RULE>
0
$$$$