445478
  -OEChem-10051720043D

 26 25  0     1  0  0  0  0  0999 V2000
    2.8496   -1.7308    0.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900   -0.9745   -1.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379   -1.6353    0.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268   -0.9730   -0.7549 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273    1.6282   -0.6797 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    0.7780    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424    0.6324    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237    0.6314    0.3709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1897    0.8420    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113    0.6288    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9066   -0.7456   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286   -0.7148   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0103    1.6331   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895    0.0348    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253    1.7613    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082    1.3545   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487   -0.3656   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    0.7618    1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050    1.8662    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327    0.1985    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    1.5708   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    2.5631   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181    2.6438   -0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945    1.4913   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9689   -2.6193    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7326   -2.5302    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 25  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02892

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO4/c1-5(7(10)11)3-2-4-6(9)8(12)13/h6H,1-4,9H2,(H,10,11)(H,12,13)/t6-/m0/s1

> <INCHI_KEY>
SGAIRWMSXVAPOO-LURJTMIESA-N

> <FORMULA>
C8H13NO4

> <MOLECULAR_WEIGHT>
187.1931

> <EXACT_MASS>
187.084457909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0020187833696723

> <JCHEM_AVERAGE_POLARIZABILITY>
18.620915873271358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-methylideneheptanedioic acid

> <ALOGPS_LOGP>
-2.93

> <JCHEM_LOGP>
-1.9155046554653032

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.430359748683617

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1583898202469034

> <JCHEM_PKA_STRONGEST_BASIC>
9.52623358131956

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
44.8676

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$