6852189
  -OEChem-10051721233D

 30 29  0     1  0  0  0  0  0999 V2000
    2.2845    1.8613   -1.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607    0.0764    1.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    1.6337    0.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4551   -0.2807    0.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2710    0.0176   -1.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891    0.3439   -0.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890    0.4153    0.5818 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5274   -0.9741    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735   -1.6166   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881    0.1789    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022    0.1359   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096    1.3553   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695   -3.0089   -0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047   -0.0447    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040   -0.0932   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    0.8407    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771   -1.6275    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809   -0.8985    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -1.0033   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356   -1.6956   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    0.4080   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331    1.0680   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695   -0.6881   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384   -3.4498   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970   -3.6697    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294   -2.9737   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423    0.7873    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721   -0.9800    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134    2.4569   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2382   -0.3141   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08554

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO5/c1-2-3-6(9(14)15)10-7(11)4-5-8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1

> <INCHI_KEY>
HRAPDLBXHOBAKA-LURJTMIESA-N

> <FORMULA>
C9H15NO5

> <MOLECULAR_WEIGHT>
217.2191

> <EXACT_MASS>
217.095022595

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9973418044806097

> <JCHEM_AVERAGE_POLARIZABILITY>
21.29723577742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(3-carboxypropanamido)pentanoic acid

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
0.03208909533333323

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.475294082352936

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6378052252227593

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9874086665587607

> <JCHEM_POLAR_SURFACE_AREA>
103.70000000000002

> <JCHEM_REFRACTIVITY>
49.9594

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$