Mrv0541 02231218442D          

 19 19  0  0  1  0            999 V2000
    6.3523   -7.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707   -6.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9562   -6.6734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6707   -5.4359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2417   -6.2609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9562   -5.0234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2417   -5.4359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9562   -7.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707   -7.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3852   -5.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273   -5.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273   -6.6734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273   -7.4984    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7022   -7.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273   -8.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9562   -4.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2417   -3.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2417   -2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273   -4.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  3  8  1  6  0  0  0
  9  8  1  0  0  0  0
  4 10  1  6  0  0  0
  7 11  1  6  0  0  0
  5 12  1  6  0  0  0
 13 12  1  0  0  0  0
  1 13  2  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
  6 16  1  1  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01872

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8-/m1/s1

> <INCHI_KEY>
WHCJUIFHMJFEFZ-UIAUGNHASA-N

> <FORMULA>
C8H15NO9S

> <MOLECULAR_WEIGHT>
301.271

> <EXACT_MASS>
301.046751773

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000037056346495

> <JCHEM_AVERAGE_POLARIZABILITY>
25.949935776389268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-4.920668676521459

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.463895971777568

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.033588192867923

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3884257447108823

> <JCHEM_POLAR_SURFACE_AREA>
162.62

> <JCHEM_REFRACTIVITY>
57.0165

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01872

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02337

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-deoxy-2-acetamido-beta-D-galactose-4-sulfate

$$$$