37720
  -OEChem-10051719213D

 53 54  0     1  0  0  0  0  0999 V2000
    4.8545    1.7342   -0.0469 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987    2.6362   -0.0584 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9966   -2.4811   -1.4629 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495   -1.8667    1.8582 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088    0.0382    0.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624    0.1369    2.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518   -0.6684   -2.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640    1.7219   -0.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643    2.0770    0.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -1.0886   -1.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847   -1.7624    0.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393   -0.1990    1.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   -0.0409   -2.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634    3.1821   -0.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6802    3.8783    0.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449   -3.2654   -2.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640   -3.3015    2.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5242    0.7021   -0.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681    1.7546    1.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2304    1.6167   -0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7763    3.1907   -1.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411   -3.2415   -0.2514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0905   -2.1803   -2.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585   -0.8229    2.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681   -1.9753    2.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    0.8978   -0.4292 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4455    0.6502    0.0542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0799    1.0588    0.0776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8689    0.7842    0.9755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9395   -0.1936   -0.1390 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9987   -0.6837   -0.4645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2084   -0.9316    1.1742 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8777    0.6336   -1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316   -0.8811   -1.9605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9294   -1.1095    1.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693    1.9577   -0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    0.7362    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    1.4384   -0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460    1.7345    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8783    0.0336   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614   -0.8115   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243   -1.8725    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173    1.3837   -2.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695    0.6706   -2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -1.9153   -2.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612   -1.5035    2.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433   -1.8149    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739   -0.6833    2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    0.8264   -2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735    3.4089   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7155    3.6854    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9780   -3.4592    1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  1 18  2  0  0  0  0
  1 19  2  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  2  0  0  0  0
  2 21  2  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  2  0  0  0  0
  3 23  2  0  0  0  0
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  5 29  1  0  0  0  0
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  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
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 17 53  1  0  0  0  0
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 31 34  1  0  0  0  0
 31 41  1  0  0  0  0
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 35 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00686

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O21S4/c11-3-1-26-10(8(31-35(22,23)24)5(3)28-32(13,14)15)27-4-2-25-9(12)7(30-34(19,20)21)6(4)29-33(16,17)18/h3-12H,1-2H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/t3-,4-,5+,6+,7-,8-,9-,10+/m1/s1

> <INCHI_KEY>
FCCNSUIJIOOXEZ-SJYYZXOBSA-N

> <FORMULA>
C10H18O21S4

> <MOLECULAR_WEIGHT>
602.497

> <EXACT_MASS>
601.922340398

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.000049178368999

> <JCHEM_AVERAGE_POLARIZABILITY>
46.21671253251486

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R,4S,5R)-5-hydroxy-2-{[(3R,4S,5R,6R)-6-hydroxy-4,5-bis(sulfooxy)oxan-3-yl]oxy}-4-(sulfooxy)oxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-11.39932632632439

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-2.507463501728266

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9445776264001253

> <JCHEM_PKA_STRONGEST_BASIC>
-3.562709641250119

> <JCHEM_POLAR_SURFACE_AREA>
322.54999999999995

> <JCHEM_REFRACTIVITY>
96.37889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$