210320
  -OEChem-10051721303D

 37 36  0     1  0  0  0  0  0999 V2000
   -0.3384    2.0864    1.9694 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    2.2253   -0.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663    2.2228   -1.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025    0.5399    1.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120   -3.3365   -0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227    0.3673   -1.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950   -2.5268    1.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002   -2.5078    0.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889    1.5035   -0.0823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031   -0.5712   -0.6774 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749    1.5011    0.3261 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4310    0.1400    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8098    1.7474    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606    0.3757    0.2568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4535    1.7978    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -1.0254   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980    2.0027   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413    0.4401   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260   -2.3479    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712   -1.9375   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587   -2.6969   -1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772    2.2464    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -0.1197    1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597    0.2297    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173    2.0353   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312    2.5184    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323   -0.0227    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744    1.2467   -1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256   -0.8054   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520   -1.1552   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877   -0.2210   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205    2.5654   -1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960   -3.6128   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -2.9540   -2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881   -2.1047   -2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6606    0.5592    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183   -4.1919   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  1  0  0  0  0
  2 32  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  1  0  0  0  0
  4 36  1  0  0  0  0
  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
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 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 20 21  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08835

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O8/c1-5(14)12-7(11(20)21)4-8(15)13-6(10(18)19)2-3-9(16)17/h6-7H,2-4H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)(H,20,21)/t6-,7-/m0/s1

> <INCHI_KEY>
GUCKKCMJTSNWCU-BQBZGAKWSA-N

> <FORMULA>
C11H16N2O8

> <MOLECULAR_WEIGHT>
304.255

> <EXACT_MASS>
304.090665483

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.370412998232883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(3S)-3-carboxy-3-acetamidopropanamido]pentanedioic acid

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-2.291346324

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.6103133866650405

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.009026844832643

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9874826116405324

> <JCHEM_POLAR_SURFACE_AREA>
170.09999999999997

> <JCHEM_REFRACTIVITY>
64.06430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(3S)-3-carboxy-3-acetamidopropanamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$