17754054
  -OEChem-10051720223D

 27 26  0     1  0  0  0  0  0999 V2000
    2.1728    1.5770   -1.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211    1.6522    0.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6700    1.8445   -0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769   -0.0692    1.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419   -0.8973    0.5505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -0.0120   -0.7084 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -0.8793   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -1.2331    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049   -1.6286    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -0.4997   -0.2111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1721   -1.3842   -0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130    1.0061   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4536    0.5237    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4758   -1.0918   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    0.1950   -0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920   -0.9903    1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.3171    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -1.3542    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -2.7053    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -0.7516   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841   -2.0049   -0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -1.6680   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717   -0.4778    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697   -1.9063    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287    0.6060   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717    2.5475   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2810    2.2391    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 26  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  2  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03801

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/t5-/m0/s1

> <INCHI_KEY>
PWIKLEYMFKCERQ-YFKPBYRVSA-N

> <FORMULA>
C7H14N2O4

> <MOLECULAR_WEIGHT>
190.1971

> <EXACT_MASS>
190.095356946

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0024044447982856

> <JCHEM_AVERAGE_POLARIZABILITY>
19.147054323544015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-(carboxyamino)hexanoic acid

> <ALOGPS_LOGP>
-3.29

> <JCHEM_LOGP>
-2.750756374757065

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.19400523573113

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1427458995651767

> <JCHEM_PKA_STRONGEST_BASIC>
9.526532961064564

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
44.107800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$