Mrv1652301312018012D          

 19 18  0  0  0  0            999 V2000
10002.590010004.0773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.304310003.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.018610004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.733410003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.447210004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.161110003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.875010004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.591010003.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.875010004.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.018610004.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.590010004.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.873910005.3126    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
10001.157410004.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.873910006.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.022310005.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.881910003.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.881910002.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.596210002.4154    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
10001.167510002.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  6  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  CHG  2  12   1  18  -1
M  END
> <DATABASE_ID>
BMDB0063641

> <DATABASE_NAME>
bmdb

> <SMILES>
C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO6/c1-13(2,3)8-9(7-11(16)17)19-12(18)6-4-5-10(14)15/h9H,4-8H2,1-3H3,(H-,14,15,16,17)/t9-/m1/s1

> <INCHI_KEY>
NXJAXUYOQLTISD-SECBINFHSA-N

> <FORMULA>
C12H21NO6

> <MOLECULAR_WEIGHT>
275.301

> <EXACT_MASS>
275.1368874

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
27.82522124786553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-[(4-carboxybutanoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-4.176949225805078

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.2068104615255

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.329403229758277

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057342293719346

> <JCHEM_POLAR_SURFACE_AREA>
103.72999999999999

> <JCHEM_REFRACTIVITY>
88.13109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(4-carboxybutanoyl)oxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063641

> <GENERIC_NAME>
Glutarylcarnitine

$$$$