Mrv0541 05041409202D          

 18 17  0  0  1  0            999 V2000
   -0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125   -3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  1  0  0  0
  8  1  1  0  0  0  0
  8  6  1  1  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
  7 17  1  6  0  0  0
  8 18  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02878

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2O4/c11-4-3-7(5-10(15)16)8(6-12)1-2-9(13)14/h7-8H,1-6,11-12H2,(H,13,14)(H,15,16)/t7-,8-/m1/s1

> <INCHI_KEY>
QMRGRIXXWLVLTR-HTQZYQBOSA-N

> <FORMULA>
C10H20N2O4

> <MOLECULAR_WEIGHT>
232.2768

> <EXACT_MASS>
232.142307138

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0010956127393272341

> <JCHEM_AVERAGE_POLARIZABILITY>
24.252543083918518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S)-3-(2-aminoethyl)-4-(aminomethyl)heptanedioic acid

> <ALOGPS_LOGP>
-4.05

> <JCHEM_LOGP>
-5.582135459691772

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.631404131763793

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.917561807942995

> <JCHEM_PKA_STRONGEST_BASIC>
10.506302661359161

> <JCHEM_POLAR_SURFACE_AREA>
126.64

> <JCHEM_REFRACTIVITY>
58.1336

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02878

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02503

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(2-Aminoethyl)-4-(Aminomethyl)Heptanedioic Acid

$$$$