Mrv1652306242104333D          

 32 31  0  0  0  0            999 V2000
   -2.0860    1.7138   -1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628    1.0495   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1003    1.0775   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102    1.7741   -1.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957    0.3634    0.6657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551    0.1835    0.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3860    0.3754    0.0938 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4268   -0.4558    1.0141 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9198   -0.2679    0.8117 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3656   -0.6250   -0.5646 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8316   -0.4133   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137    0.0828    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4278   -0.6422   -1.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -1.1868    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1227   -1.5103   -0.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522   -2.1687    1.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    2.3398   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    1.6856   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3393    0.3687    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    0.5913    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244    0.0033   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    1.4407    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118   -0.1708    2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -1.5285    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994    0.7554    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134   -0.9736    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598   -1.6963   -0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -0.0327   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6908    0.0385    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039   -0.5578    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363    1.1179    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850   -2.7315    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  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
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  1  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018363

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C([H])[H])[C@@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O5/c1-7(12)5-3-4-6-9(11(15)16)8(2)10(13)14/h9H,2-6H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1

> <INCHI_KEY>
IGSGZWAWTKVRCR-VIFPVBQESA-N

> <FORMULA>
C11H16O5

> <MOLECULAR_WEIGHT>
228.244

> <EXACT_MASS>
228.099773615

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.15228850868343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-2-methylidene-3-(5-oxohexyl)butanedioic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
1.383469378

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.748040595819641

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.989448754141605

> <JCHEM_PKA_STRONGEST_BASIC>
-7.2708663395018736

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
56.1099

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-2-methylidene-3-(5-oxohexyl)butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0018363

> <GENERIC_NAME>
Asperitaconic acid C

$$$$