Mrv0541 05061304552D          

 30 29  0  0  0  0            999 V2000
    3.8175   -4.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -3.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -5.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -2.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -1.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438   -3.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -4.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383   -2.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -3.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180   -2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -3.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433   -3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -4.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -2.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -3.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -1.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162   -3.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051   -2.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -1.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451   -4.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488   -3.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 10  1  0  0  0  0
 21 11  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 18  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 19  2  0  0  0  0
 28 19  1  0  0  0  0
 29 20  2  0  0  0  0
 30  9  1  0  0  0  0
 30 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001228

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)N(C(C)C)C(N(C(C)C)C(C)C)C(=O)OCC(O)C(O)C(O)C(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H40N2O8/c1-10(2)21(11(3)4)18(22(12(5)6)13(7)8)20(29)30-9-14(23)15(24)16(25)17(26)19(27)28/h10-18,23-26H,9H2,1-8H3,(H,27,28)

> <INCHI_KEY>
RVSTWRHIGKXTLG-UHFFFAOYSA-N

> <FORMULA>
C20H40N2O8

> <MOLECULAR_WEIGHT>
436.5402

> <EXACT_MASS>
436.278466266

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
45.887061294543315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({2,2-bis[bis(propan-2-yl)amino]acetyl}oxy)-2,3,4,5-tetrahydroxyhexanoic acid

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
-2.245575002474613

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.591240665165422

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.659937937725824

> <JCHEM_PKA_STRONGEST_BASIC>
6.247197451119769

> <JCHEM_POLAR_SURFACE_AREA>
151

> <JCHEM_REFRACTIVITY>
110.44629999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[2,2-bis(diisopropylamino)acetyl]oxy}-2,3,4,5-tetrahydroxyhexanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001228

> <GENERIC_NAME>
Pangamic acid

$$$$