Mrv1652310211600052D          

 22 21  0  0  0  0            999 V2000
    6.5704    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    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
    2.9980    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    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
  3  4  1  0  0  0  0
  4  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
  4  9  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
  2 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12362

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(CN(CC(O)=O)CC(O)=O)CN(CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O9/c14-7(1-12(3-8(15)16)4-9(17)18)2-13(5-10(19)20)6-11(21)22/h7,14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)

> <INCHI_KEY>
WYMDDFRYORANCC-UHFFFAOYSA-N

> <FORMULA>
C11H18N2O9

> <MOLECULAR_WEIGHT>
322.27

> <EXACT_MASS>
322.101230168

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.010088159155107

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({3-[bis(carboxymethyl)amino]-2-hydroxypropyl}(carboxymethyl)amino)acetic acid

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-6.831160107364451

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.3368536991730617

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.793640099749549

> <JCHEM_PKA_STRONGEST_BASIC>
7.774007287115199

> <JCHEM_POLAR_SURFACE_AREA>
175.90999999999997

> <JCHEM_REFRACTIVITY>
68.3081

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({3-[bis(carboxymethyl)amino]-2-hydroxypropyl}(carboxymethyl)amino)acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12362

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Diaminopropanol tetraacetic acid

> <SYNONYMS>
DAPT; Diaminohydroxypropanetetraacetic acid

$$$$