70914
  -OEChem-10051720283D

 24 23  0     1  0  0  0  0  0999 V2000
   -0.2115    2.8760    0.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824    2.2965   -1.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412   -0.7158   -1.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781   -1.6494    1.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135   -1.0392    1.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154   -0.2555   -0.3807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489    0.5741    0.5142 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6499    0.0105    0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767   -0.1075   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    1.9775   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -1.3010    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -0.6800   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262   -1.9863   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007    0.6234    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    0.6385    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477   -0.9825    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    0.8839   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171   -0.7585   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481   -0.0719   -1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016   -2.9028   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914   -1.3202   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -2.2474   -1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    3.7870    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -1.0695   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 13  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04075

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1

> <INCHI_KEY>
RFMMMVDNIPUKGG-YFKPBYRVSA-N

> <FORMULA>
C7H11NO5

> <MOLECULAR_WEIGHT>
189.1659

> <EXACT_MASS>
189.063722467

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9982770131373075

> <JCHEM_AVERAGE_POLARIZABILITY>
17.440299050547086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-acetamidopentanedioic acid

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-1.1130154166666664

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.288470351468538

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.432014588807448

> <JCHEM_PKA_STRONGEST_BASIC>
-1.800828671223234

> <JCHEM_POLAR_SURFACE_AREA>
103.70000000000002

> <JCHEM_REFRACTIVITY>
40.731500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$