18465
  -OEChem-10051722453D

 40 39  0     0  0  0  0  0  0999 V2000
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   -3.7129   -3.1212    0.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333    2.1653   -1.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384   -2.8958    0.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050    2.4633    2.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -2.0974    2.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2075    2.3605    0.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6347   -0.9679   -0.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    2.9122    0.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   -0.2151   -0.1874 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903    0.1136   -0.1662 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    0.0528   -1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617    0.4355   -1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806    0.4864   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428   -1.6712   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    0.1740   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304   -1.3393   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353    0.6227    0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233   -2.2902    0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627    1.6662   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823   -1.6710   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7652    2.1097    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982   -1.0114   -1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037    1.5293   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3267    0.0499    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663    1.5743   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0991   -0.1760   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -1.7680   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 36  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB12362

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WYMDDFRYORANCC-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$