104625
  -OEChem-02262023133D

 22 21  0     1  0  0  0  0  0999 V2000
   -1.6080    2.1312   -0.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817   -2.3578   -0.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206   -0.0707    1.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737    1.6447    1.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1108   -0.9216    0.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161   -0.5589   -0.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943    0.3220   -1.7087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982   -0.5047    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -0.1010   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706    0.3810   -0.2491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4329    1.2953    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116   -1.1347   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858   -0.1246    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.4860    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260   -1.5496   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0306   -0.0959   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388    1.4230    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590   -0.6379   -2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007    0.8666   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520    3.0368   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417   -3.0401   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684   -0.4104    2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03847

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CC(C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1

> <INCHI_KEY>
UHBYWPGGCSDKFX-VKHMYHEASA-N

> <FORMULA>
C6H9NO6

> <MOLECULAR_WEIGHT>
191.1388

> <EXACT_MASS>
191.042987025

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.942094300510921

> <JCHEM_AVERAGE_POLARIZABILITY>
16.243885446211813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-aminopropane-1,3,3-tricarboxylic acid

> <ALOGPS_LOGP>
-3.02

> <JCHEM_LOGP>
-3.6276420554601425

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6068568734348356

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4768469376367626

> <JCHEM_PKA_STRONGEST_BASIC>
9.537788074343204

> <JCHEM_POLAR_SURFACE_AREA>
137.92000000000002

> <JCHEM_REFRACTIVITY>
37.57940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methionine sulfone

> <JCHEM_VEBER_RULE>
0

$$$$