121396
  -OEChem-10051721273D

 23 22  0     1  0  0  0  0  0999 V2000
   -0.2462    2.8626    0.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    2.2944   -1.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -0.6760   -1.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105   -1.0247    1.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -1.6825    1.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169   -0.2677   -0.3978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -1.9599   -1.0514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    0.5594    0.5096 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6394    0.0048    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.0935   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626    1.9684   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399   -0.6577   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164   -1.3278    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    0.5945    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249    0.6294    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -0.9936    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    0.9035   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244   -0.7408   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420   -0.0879   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    3.7770    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894   -1.6529   -2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473   -2.7533   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403   -1.0243   -0.9761 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 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06775

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1

> <INCHI_KEY>
LCQLHJZYVOQKHU-VKHMYHEASA-N

> <FORMULA>
C6H10N2O5

> <MOLECULAR_WEIGHT>
190.154

> <EXACT_MASS>
190.05897144

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9985501915000605

> <JCHEM_AVERAGE_POLARIZABILITY>
16.78719144868495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(carbamoylamino)pentanedioic acid

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-1.446560950333333

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.213080631300473

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.357865821959002

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2675959890994126

> <JCHEM_POLAR_SURFACE_AREA>
129.71999999999997

> <JCHEM_REFRACTIVITY>
39.40820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$