Mrv1652302241718312D          

 21 19  0  0  0  0            999 V2000
   -0.3609    1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516    0.6252    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6629    0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660    1.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -0.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -1.5183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -0.8038    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0807   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3182    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3182   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2557   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  CHG  3   2   1   8  -1  20  -1
M  END
> <DATABASE_ID>
DBSALT002227

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+](C)(C)CC([O-])=O.OC(=O)CC(O)(CC(O)=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.C5H11NO2/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-6(2,3)4-5(7)8/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);4H2,1-3H3/p-1

> <INCHI_KEY>
YKXUOESQDCXGIW-UHFFFAOYSA-M

> <FORMULA>
C11H18NO9

> <MOLECULAR_WEIGHT>
308.264

> <EXACT_MASS>
308.098704744

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
15.077548217307221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(trimethylazaniumyl)acetate 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680732

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
134.95999999999998

> <JCHEM_REFRACTIVITY>
46.461

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(trimethylammonio)acetate 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002227

> <NAME>
Betaine citrate

> <DRUG_DRUGBANK_ID>
DB06756

> <DRUG_NAME>
Betaine

> <CAS_NUMBER>
17671-50-0

> <UNII>
19JX795NXV

$$$$