Mrv0541 05031423452D          

 20 19  0  0  1  0            999 V2000
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7329   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9170   -1.0772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  5 11  1  1  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 16  3  1  0  0  0  0
 16  5  1  0  0  0  0
  3 17  1  6  0  0  0
  4 18  1  1  0  0  0
  5 19  1  6  0  0  0
  6 20  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01817

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-6,11H,2,9-10H2,1H3,(H,12,13)(H,14,15)/t3-,4+,5-,6+/m1/s1

> <INCHI_KEY>
VCAYFLVMRCFGDV-MOJAZDJTSA-N

> <FORMULA>
C8H16N2O6

> <MOLECULAR_WEIGHT>
236.2224

> <EXACT_MASS>
236.100836254

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.04123123442423215

> <JCHEM_AVERAGE_POLARIZABILITY>
21.936719569582834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-amino-3-[(1R,3S)-3-amino-3-carboxy-1-hydroxypropoxy]butanoic acid

> <ALOGPS_LOGP>
-4.21

> <JCHEM_LOGP>
-6.290377826057272

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.3245755719572303

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6178840561427623

> <JCHEM_PKA_STRONGEST_BASIC>
9.199619390529067

> <JCHEM_POLAR_SURFACE_AREA>
156.1

> <JCHEM_REFRACTIVITY>
50.4724

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01817

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00445

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Threonine-Aspartic Ester

$$$$